RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.4600 0.8886 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 1.9549 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 2.5663 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 1.8459 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 0.8284 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -0.2068 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -1.2743 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 -2.0320 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 -1.4740 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -1.9644 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.5498 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.0785 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.8742 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 0.9357 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 0.0701 -0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -0.5650 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -1.5235 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 0.1695 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 2.2663 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 3.4331 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 1.9892 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -0.6942 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 0.2311 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -1.9947 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -0.8004 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -2.7025 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 -0.1681 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 1.4405 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 1.5378 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -0.0676 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -1.9035 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 2 0 17 10 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 10 1 0 27 11 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 17 1 0 M END > (1) 00G_3FUJ_A_710 > (1) -456278.146127037 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 3.8100 0.0135 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -0.8329 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 1.4861 0.0413 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -2.3318 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 1.0133 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 0.0496 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.0737 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 0.4301 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 0.4144 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -0.9659 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -1.4923 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 -0.6622 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 0.7118 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 1.2505 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -1.0481 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.2084 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -2.4141 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -3.0895 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.0241 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 -1.6048 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -2.5642 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0792 -1.0815 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7663 1.3685 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 2.3233 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 1.2098 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 2.0811 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 6 1 2 0 7 6 1 0 7 4 1 0 7 2 2 0 8 5 1 0 8 3 2 0 8 2 1 0 9 5 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 1 1 0 16 1 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 10 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 25 16 1 0 26 16 1 0 M CHG 2 3 1 15 -1 M END > (2) 02Z_3RZB_A_458 > (2) -677769.4382028981 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 0.7790 0.6723 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4083 -1.0058 0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 1.7426 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 1.9654 -0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 1.2251 -0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -1.5766 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 0.9716 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -1.1970 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.8648 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 -1.3043 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -0.2240 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 -1.4049 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -1.1627 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 0.1332 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -0.4763 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 -0.0565 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 -0.2758 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 0.7764 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.4417 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7194 -0.0365 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 1.5472 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9877 -1.8942 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4107 -0.9251 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 2.5121 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 1.8523 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 -1.9921 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 1.6610 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -2.1855 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -1.2625 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.9883 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -1.5291 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 -1.1185 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -1.5807 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 0.7440 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 9 7 2 0 10 8 1 0 13 12 1 0 14 5 2 0 14 2 1 0 15 6 2 0 15 1 1 0 16 14 1 0 16 8 2 0 16 7 1 0 17 15 1 0 17 10 2 0 17 9 1 0 18 11 1 0 18 4 2 0 18 1 1 0 19 11 2 0 19 3 1 0 20 19 1 0 20 13 1 0 20 12 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 20 1 0 M END > (3) 03K_4EK5_A_300 > (3) -572300.5919563168 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 6.6243 -1.8269 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 1.1044 -0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 1.3927 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.8895 -0.2556 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 -0.6306 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 2.9609 -0.5209 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 -1.0414 0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9409 0.0508 0.3005 S 0 0 0 0 0 6 0 0 0 0 0 0 5.7320 0.3102 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -1.0256 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 2.3082 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -1.1279 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 -0.0324 -1.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -2.0615 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 -0.4854 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 0.7143 1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 0.0547 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.1138 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 0.7292 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 1.6404 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -0.1858 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -0.7274 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 0.5799 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 0.8101 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 -0.2517 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -1.5506 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 -1.7917 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -2.5483 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 3.2799 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 3.5747 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 1.2532 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -2.0060 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -1.3084 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 0.8507 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9881 -0.7742 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -2.9807 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 0.6178 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 1.5801 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 0.8562 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 1.3893 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 1.8089 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -2.3502 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -2.8023 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 8 7 2 0 8 3 2 0 9 5 1 0 13 8 1 0 14 12 2 0 14 1 1 0 15 5 1 0 16 15 1 0 17 12 1 0 17 9 2 0 18 17 1 0 18 11 1 0 19 18 2 0 19 4 1 0 20 19 1 0 20 6 1 0 20 2 2 0 21 10 1 0 21 4 2 0 21 2 1 0 22 10 1 0 23 22 2 0 24 23 1 0 25 8 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 1 1 0 29 6 1 0 30 6 1 0 31 9 1 0 32 10 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 16 1 0 39 16 1 0 40 23 1 0 41 24 1 0 42 26 1 0 43 27 1 0 M CHG 2 4 1 11 -1 M END > (4) 04Z_3RAL_A_499 > (4) -1239133.3531557252 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 5.1625 -1.4320 0.0662 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -0.1721 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 0.4914 1.0212 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 0.3579 -1.1233 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.0815 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -1.1662 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -1.0520 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 0.1421 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 1.2190 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 1.1092 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 0.2068 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.8932 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -0.8403 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 -2.0368 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 -2.0126 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 -0.8048 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 0.3825 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 0.3778 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 1.6236 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 2.7412 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 1.4306 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -2.0894 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.8801 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 2.1423 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 1.9404 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 -2.9621 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -2.9381 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9219 -0.8038 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 1.3321 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 2.2686 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 2 0 21 19 1 0 21 11 1 0 22 6 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 21 1 0 M END > (5) 06R_4UI3_A_2115 > (5) -666451.1527305477 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -5.6472 -1.6887 -0.0174 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -0.9796 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -1.5843 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -2.9146 -0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -0.7321 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 -1.1865 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -0.1741 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 -0.4026 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 0.5087 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 1.6456 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 1.8636 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 0.9607 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -2.3941 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 0.9250 -0.0544 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 0.3087 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 1.2039 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 0.9732 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -0.3080 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 -0.4459 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 0.6344 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 1.9033 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 2.0769 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -3.2844 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -3.4826 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -1.2995 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 0.3308 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 2.3570 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 2.7397 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 1.1250 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 2.1734 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -1.1689 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0534 0.4781 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 2.7648 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 3.0714 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 6 2 0 14 5 1 0 15 14 1 0 15 2 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 1 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 4 1 0 24 4 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 16 1 0 31 18 1 0 32 20 1 0 33 21 1 0 34 22 1 0 M END > (6) 06Z_3RJC_A_450 > (6) -850399.5608080189 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 2.2739 -0.8989 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.2687 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 -0.9507 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2788 -1.9556 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -2.1030 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 0.4281 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 0.4381 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -0.8015 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -0.7649 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 0.4095 1.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 1.6763 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 1.6228 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 2.8530 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 3.8424 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 2.6541 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -2.2121 1.5501 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.1654 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 1.1036 -1.7353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 1.7097 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 1.0744 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -0.2422 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.7684 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -1.2833 -2.5951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -2.9069 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -2.7446 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -1.0215 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -1.1331 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -2.5415 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -2.8060 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 0.6696 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 1.1981 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.3910 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 2.7458 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 1.6051 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -0.7656 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 2 0 13 12 1 0 14 13 3 0 15 11 2 0 16 9 1 0 16 2 1 0 17 1 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 1 1 0 22 17 1 0 23 22 3 0 24 2 1 0 25 2 1 0 26 3 1 0 27 3 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 10 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M END > (7) 07M_3TFQ_D_302 > (7) -869289.7103446536 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.1003 -1.0250 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 -0.8675 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.8192 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 0.5192 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 0.6687 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 1.5550 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 1.4355 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.1196 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3973 -0.0528 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -0.4371 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 0.1421 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -1.9934 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -1.0235 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 0.1366 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 1.7143 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 0.2163 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 2.5583 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 1.4780 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 2.2840 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 0.1578 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 0.2049 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -1.4649 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.3617 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.0440 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.4064 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 1 0 8 1 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 1 1 0 13 1 1 0 14 5 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 7 1 0 8 20 1 1 21 10 1 0 22 10 1 0 23 10 1 0 24 11 1 0 25 11 1 0 M END > (8) 07V_3TXZ_A_402 > (8) -291799.99467607663 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -2.3583 1.7970 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 2.4268 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 3.6101 -0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 3.7979 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 2.7264 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 1.8922 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 0.7030 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.0533 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 0.5746 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -0.1000 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.6153 0.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -0.2640 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 0.1071 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.9060 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -0.6025 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 1.4379 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 1.7377 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 0.7265 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 1.1321 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 2.1931 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7048 0.2325 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -1.4970 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -1.4341 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -2.6564 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -3.8845 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -5.0383 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -4.9407 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -3.6778 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 -2.5686 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 2.2159 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 3.8382 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 4.7453 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 0.2956 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -0.8818 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 1.6179 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -1.9286 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -1.4054 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 2.2456 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 2.7628 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6772 0.4844 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 -0.5869 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -3.8978 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 -6.0023 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -5.8172 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 -3.5411 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 15 2 0 19 18 1 0 20 19 2 0 21 19 1 0 22 12 2 0 23 22 1 0 23 10 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 1 1 0 31 4 1 0 32 4 1 0 33 7 1 0 34 8 1 0 35 11 1 0 36 14 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 21 1 0 41 21 1 0 42 25 1 0 43 26 1 0 44 27 1 0 45 28 1 0 M END > (9) 085_3TZM_A_1 > (9) -811738.3023204487 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.7198 -2.7173 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 -1.6072 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 -1.4416 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -0.2315 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 -0.2035 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -1.3197 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -1.2348 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -0.0336 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 -0.0649 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 1.0866 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 0.9954 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 0.8822 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 0.8550 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -0.3475 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 2.0656 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 2.0698 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 0.8766 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -0.3237 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 1.1153 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -2.2901 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -2.2597 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -2.0900 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 2.0309 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.8574 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 2.9801 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 3.0069 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 0.8980 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -1.2633 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 1.9096 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1499 0.8509 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 1.4680 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 12 4 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 9 1 0 20 3 1 0 21 6 1 0 22 7 1 0 23 10 1 0 24 11 1 0 25 15 1 0 26 16 1 0 27 17 1 0 28 18 1 0 29 19 1 0 30 19 1 0 31 19 1 0 M END > (10) 08C_4BU9_B_2165 > (10) -526726.6590997868 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -5.3805 -2.8297 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 -2.1067 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5645 -2.0566 0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7358 -2.8649 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -1.1760 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -0.3760 1.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 0.3140 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -0.9605 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.0086 0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 0.4806 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.4411 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.0279 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.0209 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -2.2207 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -0.4775 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 -1.3549 -0.8494 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -1.3002 0.6883 S 0 0 0 0 0 6 0 0 0 0 0 0 5.4107 -2.6479 1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -0.6333 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 -0.3812 1.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 0.8642 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 1.2530 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.7226 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 1.3362 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 2.2674 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 1.8497 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 2.9151 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 3.1550 1.4200 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 4.0893 -0.3817 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 2.6118 -0.4808 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5309 -1.4132 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6156 -2.2393 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5571 -3.4762 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9165 -3.5145 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 1.0170 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -1.3866 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -1.4999 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -2.2951 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 0.3075 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4210 -0.4971 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 -1.3590 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 2.7041 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 3.3216 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 5 2 0 9 8 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 17 2 0 21 15 1 0 22 21 2 0 23 21 1 0 24 23 1 0 24 12 2 0 25 24 1 0 26 25 2 0 26 10 1 0 27 26 1 0 28 27 1 0 29 27 1 0 30 27 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 4 1 0 35 7 1 0 36 8 1 0 37 11 1 0 38 16 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 23 1 0 43 25 1 0 M END > (11) 08W_3UA8_A_264 > (11) -1244323.5220587493 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -2.5503 -0.7022 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.9886 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -0.1415 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.1532 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 1.6994 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 0.7938 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -0.8363 -0.0523 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 3.0241 -0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 1.1804 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 0.1117 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 0.2409 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 -0.7514 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 -1.8343 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -1.9476 -0.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -1.0006 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 2.3705 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 0.5994 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 0.8184 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.2482 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 -1.5469 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -1.7758 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 -0.0788 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 -0.9059 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 1.0697 -0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -1.9713 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 3.3448 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 3.6313 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 1.1094 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -0.6880 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -2.6458 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.1268 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 1.4227 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 1.8366 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 -2.3681 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 -2.7873 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2512 1.1989 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 1.6912 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 3 2 0 8 5 1 0 9 6 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 17 1 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 1 1 0 22 19 1 0 23 22 2 0 24 22 1 0 25 2 1 0 26 8 1 0 27 8 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 17 1 0 33 18 1 0 34 20 1 0 35 21 1 0 36 24 1 0 37 24 1 0 M CHG 2 7 1 16 -1 M END > (12) 08Z_3RK7_A_467 > (12) -904098.7578340075 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 4.9251 1.1012 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.0330 0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -0.8598 0.8598 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 0.4311 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -0.3476 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 1.7433 -0.9024 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.1834 1.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -2.5020 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -1.0179 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 0.3374 0.6954 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 1.8217 1.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -1.8109 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -1.9477 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.2644 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.4646 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -2.7816 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -2.0519 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.0421 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 1.1186 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -0.0570 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 1.6199 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2444 1.2991 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9521 0.6502 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5427 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -0.9041 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 2.7278 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -2.3307 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -1.3598 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.0460 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -2.9801 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -3.7305 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -0.8732 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 2.5957 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 0.6983 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7584 2.0638 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9584 0.9637 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7610 -0.3940 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 5 4 1 0 6 1 1 0 9 5 2 0 10 1 1 0 11 7 1 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 5 1 0 16 13 1 0 17 16 1 0 17 8 2 0 17 3 1 0 18 7 2 0 18 3 1 0 19 11 1 0 20 19 2 0 20 18 1 0 21 19 1 0 22 21 1 0 23 22 1 0 23 21 1 0 24 3 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 16 1 0 32 20 1 0 33 21 1 0 34 22 1 0 35 22 1 0 36 23 1 0 37 23 1 0 M END > (13) 09K_4FKI_A_301 > (13) -749913.8306923192 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -0.4957 -3.5909 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -3.6179 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -3.5278 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -2.2233 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -1.3074 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -2.1200 -1.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -0.8387 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -0.2492 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -2.9286 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -2.2651 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 -0.8547 -0.8933 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.3752 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -1.0248 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 1.0227 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 1.2107 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 2.1432 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 1.9851 -0.3074 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 3.4217 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 3.5864 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 2.4853 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 2.6410 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 1.5886 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 1.4729 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 2.3387 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.1442 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 1.0864 -2.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 0.2264 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 0.4121 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 -0.5200 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 -1.4709 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -0.2059 1.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 0.7710 2.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 -2.6839 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 -4.4945 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -4.5483 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -2.7428 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -4.4020 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -0.1890 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -0.9698 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.8331 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -0.4801 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -2.9774 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -3.9398 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 -2.3882 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -2.6901 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 0.3488 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 4.2690 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 4.5848 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 3.6376 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 2.5240 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 3.1602 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 2.8190 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.9469 -3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -0.6028 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 -0.8296 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 1 0 11 10 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 16 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 31 1 0 32 22 2 0 33 1 1 0 34 1 1 0 35 2 1 0 36 2 1 0 37 3 1 0 38 7 1 0 39 7 1 0 40 8 1 0 41 8 1 0 42 9 1 0 43 9 1 0 44 10 1 0 45 10 1 0 46 15 1 0 47 18 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 24 1 0 52 25 1 0 53 26 1 0 54 27 1 0 55 31 1 0 M END > (14) 09L_4TKG_C_1202 > (14) -924917.5216647992 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -0.5087 -3.5867 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -3.6176 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 -3.5260 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -2.2218 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.3031 0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -2.1218 -1.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -0.8412 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.2541 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -2.9332 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -2.2719 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -0.8609 -0.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -0.3807 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -1.0309 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.0189 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 1.2111 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 2.1370 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 1.9749 -0.3065 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 3.4170 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 3.5858 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 2.4872 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 2.6473 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 1.5952 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 1.4771 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 2.3406 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 2.1442 -2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.0865 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 0.2284 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 0.4162 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.5141 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -1.4657 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -0.1975 1.6603 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 0.7796 2.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -2.6782 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -4.4887 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -4.5492 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -2.7438 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -4.4004 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.1897 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -0.9730 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 0.8282 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.4857 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -2.9829 -2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -3.9439 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 -2.3970 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -2.6969 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 0.3510 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 4.2623 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 4.5855 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 3.6441 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 2.5331 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 3.1621 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 2.8175 -3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 0.9455 -3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -0.6009 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 -0.8199 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 1 0 11 10 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 16 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 31 1 0 32 22 2 0 33 1 1 0 34 1 1 0 35 2 1 0 36 2 1 0 37 3 1 0 38 7 1 0 39 7 1 0 40 8 1 0 41 8 1 0 42 9 1 0 43 9 1 0 44 10 1 0 45 10 1 0 46 15 1 0 47 18 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 24 1 0 52 25 1 0 53 26 1 0 54 27 1 0 55 31 1 0 M END > (15) 09L_4TVJ_B_601 > (15) -924922.0650205777 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 4.8383 1.7094 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 1.4040 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 1.8650 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -0.0185 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -0.5705 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -1.8530 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -2.1594 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -1.0738 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 0.4100 0.0573 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.4258 -0.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -1.2045 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 0.0328 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 0.0565 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 1.2050 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 2.2862 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 2.2621 -0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 1.1660 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -2.3146 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 2.7804 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 1.3570 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 1.2230 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 1.9079 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 1.6302 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 2.9387 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 1.3691 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.6441 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -3.5627 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -4.1731 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -0.8196 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 1.2611 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 3.2133 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.1887 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 9 5 2 0 10 7 1 0 11 8 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 11 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 10 1 0 28 10 1 0 29 13 1 0 30 14 1 0 31 15 1 0 32 17 1 0 M CHG 2 9 1 18 -1 M END > (16) 09Z_3RK9_A_483 > (16) -727126.5427270258 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 2.1176 1.1248 -1.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 0.6706 -0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6343 1.1383 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.7981 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 1.7561 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 1.4402 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 0.1416 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -0.0618 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 -1.3678 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -0.8230 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -0.4898 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -0.9895 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -1.5810 0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -1.3078 -1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 0.6598 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 0.6593 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 2.1382 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 1.0335 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 2.2162 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.6186 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 2.7730 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 2.1838 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 -1.2901 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -2.0496 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -1.7613 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -1.8367 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -1.2476 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 2 0 11 4 1 0 12 2 1 0 13 12 2 0 14 12 1 0 15 1 1 0 16 1 1 0 17 1 1 0 2 18 1 1 19 3 1 0 20 3 1 0 21 5 1 0 22 6 1 0 23 9 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 11 1 0 M CHG 2 1 1 14 -1 M END > (17) 0A1_3QTC_A_811 > (17) -420277.0754331527 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 2.8837 -1.6233 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.9623 -0.3917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6566 0.5269 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 -1.6083 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -0.9405 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 0.0358 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -1.2524 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 0.6892 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -0.6016 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 0.3731 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.9978 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 2.6154 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.2248 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -1.2756 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -1.4089 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -1.0761 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -1.5214 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -2.6665 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 0.2894 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -2.0128 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 1.4474 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.8544 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 0.8838 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.7790 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 2.9563 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 3.1378 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 2 0 10 9 1 0 10 8 2 0 11 3 2 0 13 12 1 0 13 3 1 0 14 1 1 0 15 1 1 0 2 16 1 6 17 4 1 0 18 4 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (18) 0A9_3QGO_A_407 > (18) -373060.8418315201 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 0.5784 -3.4026 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -2.5920 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -1.9198 1.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -2.2325 2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -1.0170 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.4474 2.7236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -0.6846 0.5609 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -1.2325 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -2.1873 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -0.6415 -1.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1775 0.2283 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 0.8769 -1.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0304 1.5805 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 2.3793 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 2.9137 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 2.6471 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 1.8711 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 1.3642 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 1.5747 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 2.5398 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 2.2508 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 1.0117 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 0.0356 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.3207 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1410 -0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -2.1224 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -3.0395 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -1.3685 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -2.5670 3.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 0.3270 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -0.3561 3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -2.6362 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -1.2171 -2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 0.3005 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 0.2069 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 1.2684 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 2.5693 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 3.5276 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 3.0271 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 0.7691 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 3.5232 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 3.0037 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 0.7708 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -0.4336 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -2.9121 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -2.5407 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.7217 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 8 1 0 11 10 1 0 12 11 1 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 23 1 0 26 25 1 0 27 4 1 0 28 4 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 9 1 0 10 33 1 6 34 11 1 0 35 11 1 0 12 36 1 6 37 14 1 0 38 15 1 0 39 16 1 0 40 18 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 24 1 0 45 26 1 0 46 26 1 0 47 26 1 0 M END > (19) 0B1_3VV7_A_509 > (19) -708065.1882577746 $$$$ RDKit 3D 62 68 0 0 0 0 0 0 0 0999 V2000 0.0626 0.2815 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 -0.5844 -0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 3.4198 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -0.9360 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3666 0.5556 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 0.0693 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -0.9190 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 3.6831 0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 0.3169 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 -1.9978 0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 0.2876 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 -0.7639 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2269 1.1186 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 1.0464 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 -1.8640 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 -2.1553 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 1.4853 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 1.4762 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 2.8704 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 2.9191 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -3.3530 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -4.3772 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -3.6996 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 -1.4842 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -0.0728 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.6799 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 0.0295 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 0.8193 0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4914 1.1545 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 1.9128 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8732 1.0987 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 0.7685 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -1.3624 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -2.1277 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 2.0367 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7833 2.0701 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3706 0.4002 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 1.0254 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -1.5506 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -2.7582 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -2.6042 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -2.8807 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 3.2309 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -3.3699 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -4.4628 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -5.3525 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -4.0885 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 -3.7830 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.9316 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -4.6482 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.7569 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 1.7675 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 1.7443 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 0.2190 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 2.8822 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 2.0928 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 1.6518 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 0.1673 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 0.1154 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 1.7008 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -1.8432 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -3.1988 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 5 2 1 0 7 4 1 0 9 7 2 0 10 4 1 0 11 9 1 0 12 2 2 0 12 11 1 0 13 5 1 0 13 11 2 0 14 5 1 0 15 12 1 0 16 15 1 0 16 7 1 0 17 9 1 0 18 17 2 0 18 1 1 0 19 18 1 0 19 8 2 0 20 17 1 0 20 8 1 0 20 3 2 0 21 10 1 0 22 21 1 0 23 21 1 0 24 10 1 0 25 24 2 0 25 1 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 6 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 32 6 1 0 33 27 1 0 34 33 2 0 34 24 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 19 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 22 1 0 48 23 1 0 49 23 1 0 50 23 1 0 51 26 1 0 28 52 1 1 53 29 1 0 54 29 1 0 55 30 1 0 56 30 1 0 57 31 1 0 58 31 1 0 59 32 1 0 60 32 1 0 61 33 1 0 62 34 1 0 M END > (20) 0CE_3L8P_A_2207 > (20) -912596.066240446 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 0.1181 0.4235 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 1.2844 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 2.5287 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 2.5341 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 1.2306 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.7356 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -3.1008 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -3.7178 -0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -2.9439 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.6241 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -1.0121 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -3.5436 0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 1.9159 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 0.9146 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 0.7651 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 0.2902 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.2591 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 1.4225 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 -0.5798 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 0.2937 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 1.4622 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 1.7507 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.8782 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 -0.2798 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 -0.0002 0.3553 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 3.4179 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -1.2466 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -3.7381 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 -3.0251 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -4.5472 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 2.8901 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 2.0343 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.0639 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 0.0425 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 1.7261 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.6974 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 0.2004 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 0.8921 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 2.2312 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 2.1325 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.4628 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -1.4725 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 2.1259 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 2.6576 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -0.9424 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 11 1 1 0 12 9 1 0 14 13 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 13 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 23 5 1 0 24 23 2 0 24 19 1 0 25 20 1 0 26 3 1 0 27 6 1 0 28 7 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 22 1 0 45 24 1 0 M END > (21) 0CK_3UZP_B_295 > (21) -696838.7834056194 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -4.8527 -0.3230 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -0.0543 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 -0.9429 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -2.3531 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -0.2681 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -0.6505 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.3644 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 1.6759 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 2.0562 0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.0963 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 1.1934 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 0.0516 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -1.0876 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -1.3801 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5427 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 0.5914 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 0.8887 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 -2.5430 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -2.6598 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.9235 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -1.6737 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 2.4720 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 2.0394 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -1.7353 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -2.2639 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -0.7729 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 1.2463 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 1.7653 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 11 2 1 0 12 7 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 4 1 0 19 4 1 0 20 4 1 0 21 6 1 0 22 8 1 0 23 11 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 M END > (22) 0DF_3UWK_B_801 > (22) -465644.54692543636 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8062 -1.9888 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -0.8780 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 0.2786 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 0.2276 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.9616 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 -2.0488 0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 1.1219 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 0.5424 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -0.7401 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 2.4654 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 1.0568 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.9114 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -2.0514 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -2.0652 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -0.9539 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 0.1875 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 0.2031 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 1.4348 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 2.5368 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 1.2552 0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -2.8827 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 1.1506 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -1.3996 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.4659 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 2.8919 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 3.0622 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -2.9191 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.9483 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -0.9719 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 1.1014 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 2.0653 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 0.3453 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 7 1 0 11 8 2 0 12 2 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 16 1 0 19 18 2 0 20 18 1 0 21 1 1 0 22 3 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 10 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 17 1 0 31 20 1 0 32 20 1 0 M END > (23) 0DJ_3UWO_A_800 > (23) -571587.8065984544 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -1.1922 2.7682 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 1.5997 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 1.1726 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -0.1311 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -0.3409 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -1.1323 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -2.5647 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.7302 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 0.5832 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.9422 -0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6346 0.6894 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 0.3357 0.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8850 1.4377 0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.1840 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.3184 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7168 -1.8482 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -2.3027 0.4027 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 1.9056 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.6932 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -2.8574 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -3.2096 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -1.4389 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 2.0068 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -0.1567 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 1.5607 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -0.3591 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.1183 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -0.0224 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -2.2339 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -2.2580 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 6 2 0 9 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 3 1 0 19 7 1 0 20 7 1 0 21 7 1 0 22 8 1 0 10 23 1 6 24 11 1 0 25 11 1 0 12 26 1 1 27 13 1 0 15 28 1 6 29 16 1 0 30 16 1 0 M END > (24) 0DN_3UXM_D_803 > (24) -564622.7936850822 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 0.2517 -0.9117 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -1.9068 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -1.7202 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -2.6821 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -0.3199 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 0.7216 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 0.3898 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 1.4651 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 0.9837 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -0.1720 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5927 -0.4140 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -0.6378 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 0.8300 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 1.9537 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 -1.6179 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -1.3378 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 2.0412 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 2.3075 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 1.2718 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 -0.0312 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -2.8707 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.2091 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 1.9708 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 0.0155 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 -1.6139 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 -0.5849 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 0.1314 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 1.0678 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 0.5994 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 2.0510 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -1.4847 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -1.7298 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 -2.5365 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -2.2043 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.6158 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 2.8586 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 3.3316 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 1.4940 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -0.8608 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 7 1 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 11 1 0 16 10 1 0 16 1 1 0 17 6 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 5 1 0 21 2 1 0 22 8 1 0 23 8 1 0 10 24 1 1 25 12 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 20 1 0 M END > (25) 0E0_5C5P_B_1202 > (25) -566154.1609506385 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -2.7058 0.2990 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 0.7173 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 1.0896 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 1.2219 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 0.8275 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -0.5086 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -1.4115 0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -1.1271 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -2.0357 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.8336 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 1.2922 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 0.0928 -0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7888 -0.2353 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 0.8867 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 -1.5727 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -1.0134 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 2.2744 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -2.3993 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 2.6599 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 2.2452 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.2491 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -0.2762 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 0.7185 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 0.9282 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 1.8412 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -1.7093 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -2.4083 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -1.5951 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -1.8932 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -1.3015 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 3 0 4 1 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 1 1 0 9 8 2 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 12 1 0 16 6 1 0 17 4 1 0 18 7 1 0 19 10 1 0 20 10 1 0 12 21 1 6 22 13 1 0 23 14 1 0 24 14 1 0 25 14 1 0 26 15 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 16 1 0 M END > (26) 0E1_5C5R_A_1202 > (26) -455675.14044856996 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 1.7303 -3.8786 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 -3.0917 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -1.4483 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -1.0005 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 2.7003 -0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6778 3.0318 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 2.9357 0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7075 3.2818 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -1.2440 -1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -0.5269 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -0.3227 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -2.7444 0.3261 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -2.8251 -0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9286 -2.8554 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -1.5770 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -3.6148 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -2.3303 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -1.2928 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 0.1094 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 0.9968 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 0.5455 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 1.8394 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 2.7094 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 2.2923 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 3.1558 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 2.4176 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 2.2483 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 2.6638 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -4.8822 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -4.1203 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -2.4199 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 1.6140 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 4.1168 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.6344 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 4.0240 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 3.0574 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 4.3693 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -3.6095 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -0.7642 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -4.4173 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -2.1318 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -0.1317 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 3.7548 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 4.1431 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 2.6420 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 1.3355 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 2.4514 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 0.7184 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 2.5548 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 3.0723 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 1.5842 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 8 5 1 0 9 3 2 0 10 4 2 0 10 3 1 0 11 4 1 0 12 4 1 0 13 12 1 0 13 3 1 0 13 2 1 0 14 2 1 0 14 1 2 0 15 14 1 0 16 1 1 0 17 16 2 0 18 17 1 0 18 15 2 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 24 1 0 25 5 1 0 26 7 1 0 26 6 1 0 27 7 1 0 28 8 1 0 28 7 1 0 29 1 1 0 30 2 1 0 31 2 1 0 5 32 1 6 33 6 1 0 34 6 1 0 7 35 1 1 36 8 1 0 37 8 1 0 13 38 1 6 39 15 1 0 40 16 1 0 41 17 1 0 42 21 1 0 43 23 1 0 44 25 1 0 45 26 1 0 46 26 1 0 47 27 1 0 48 11 1 0 49 27 1 0 50 28 1 0 51 28 1 0 M END > (27) 0F5_3VBQ_A_555 > (27) -1003595.8542202968 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.2436 1.6669 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 2.1202 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 1.1908 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 1.5463 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 0.5729 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -0.7865 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -1.1731 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -2.4746 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -0.1844 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.6164 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 0.2779 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -0.2071 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 0.5493 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -1.5510 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 2.3288 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 3.1779 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 2.5924 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 0.8476 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -1.5426 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.4956 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 -1.9746 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -2.1193 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 9 3 1 0 10 9 1 0 11 10 2 0 11 1 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 1 1 0 16 2 1 0 17 4 1 0 18 5 1 0 19 6 1 0 20 8 1 0 21 14 1 0 22 14 1 0 M END > (28) 0FK_3VBV_A_1 > (28) -405561.8819142444 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 5.1599 4.1298 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 4.0723 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 3.0726 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 2.1058 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 1.1344 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 3.0518 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 2.0863 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.1040 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 0.1001 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 0.3713 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 1.5365 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 1.4397 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 0.2065 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 0.1609 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1160 0.9989 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.5177 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 0.7055 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -0.0744 -2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 -1.1905 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -0.9550 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -0.8652 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -1.8326 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.2656 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -2.1195 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -1.8926 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.7188 -0.8168 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 -1.8663 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -3.0818 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -3.1017 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -3.9577 0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -3.3763 0.7116 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 4.2901 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 3.2203 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 4.9806 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 2.0949 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.3913 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 3.8086 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 2.0735 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 2.4957 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 2.3416 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2078 0.9216 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 2.0475 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 0.6885 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 1.0472 3.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7899 -0.5483 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8093 1.7592 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 0.6341 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 -1.1374 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 0.2545 -3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 0.0736 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 -1.2086 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -1.9014 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 -2.8186 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -1.5551 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -3.9052 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 -4.9157 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 14 1 0 18 17 1 0 19 14 1 0 20 13 1 0 21 20 2 0 21 10 1 0 22 21 1 0 23 22 1 0 23 9 2 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 2 0 29 28 1 0 29 25 2 0 30 29 1 0 31 30 1 0 31 24 2 0 32 1 1 0 33 1 1 0 34 1 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 11 1 0 40 12 1 0 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 18 1 0 49 18 1 0 50 18 1 0 51 19 1 0 52 20 1 0 53 22 1 0 54 27 1 0 55 28 1 0 56 30 1 0 M END > (29) 0G1_3V5L_A_701 > (29) -1055197.6346215159 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 -6.3387 -0.4689 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 -1.0201 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -0.3216 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9251 -0.9320 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -0.2915 -2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 1.0633 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -0.4744 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 0.6409 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -1.7594 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -1.9543 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -0.8399 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -0.6591 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 0.4529 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 1.3599 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 0.6957 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 1.4079 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.7371 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 3.0838 0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 1.9943 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 1.6672 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 0.8856 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -0.5857 -0.0173 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 0.3104 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -0.4167 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 0.2400 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -0.4634 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -1.8331 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -2.4972 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -1.7979 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 -0.8952 3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -0.7075 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 0.6129 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0027 -0.8679 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7344 -2.0927 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0093 -0.7811 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7409 -2.0061 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4590 0.7896 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -0.5250 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8721 -0.6562 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5841 1.1495 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 1.6270 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 -2.6220 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -2.9505 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -1.4263 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 2.3616 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 4.0572 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 2.3890 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 1.3044 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 0.0604 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1505 -2.3792 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 -3.5652 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 -2.3204 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 3 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 8 1 0 14 13 1 0 15 14 1 0 15 12 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 19 2 0 21 16 1 0 22 21 1 0 23 22 1 0 23 20 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 2 1 0 34 2 1 0 35 4 1 0 36 4 1 0 37 5 1 0 38 5 1 0 39 5 1 0 40 6 1 0 41 8 1 0 42 9 1 0 43 10 1 0 44 12 1 0 45 14 1 0 46 18 1 0 47 20 1 0 48 25 1 0 49 26 1 0 50 27 1 0 51 28 1 0 52 29 1 0 M END > (30) 0G2_3V8W_A_701 > (30) -983284.5939303279 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.1818 1.5222 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -0.8962 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -3.4594 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 2.9399 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 1.0205 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -1.7700 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.0825 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 0.0338 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 1.3023 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 0.4046 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 2.7935 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 1.9821 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 0.7264 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -2.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -0.2603 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -0.1293 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -1.2342 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -0.8214 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 0.5232 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -1.7484 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -3.5235 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -3.5224 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.2875 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 3.9539 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 2.0347 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 -1.6426 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 -2.7661 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0897 -1.6540 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 -0.1571 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 2.1644 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -1.2195 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 1.0256 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 2 1 0 10 1 2 0 11 4 2 0 11 1 1 0 12 4 1 0 13 12 2 0 13 10 1 0 14 7 1 0 14 3 1 0 15 13 1 0 16 15 1 0 16 5 1 0 17 16 2 0 18 6 1 0 18 17 1 0 19 18 1 0 19 5 2 0 20 2 1 0 21 3 1 0 22 3 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 15 1 0 32 19 1 0 M END > (31) 0H5_3VEY_A_504 > (31) -535123.2613054502 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 -5.2309 1.9403 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 -1.7681 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.1836 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -1.1616 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 0.8047 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.9181 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -1.7420 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -0.0097 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -1.1054 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 0.1348 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.9494 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 1.3232 0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -0.7021 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.3232 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 0.6415 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 0.5790 -0.0132 S 0 0 0 0 0 6 0 0 0 0 0 0 -6.2250 2.1244 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 2.0117 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 2.6891 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -2.7709 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 0.7187 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -1.6696 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 1.8065 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -1.9431 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.5678 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -2.7551 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -1.7993 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 0.8890 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -0.5175 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.0630 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -1.1570 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 3 1 0 8 6 1 0 9 7 1 0 9 3 2 0 9 2 1 0 10 5 2 0 10 4 1 0 11 7 1 0 11 6 1 0 15 10 1 0 15 1 1 0 16 14 1 0 16 13 2 0 16 12 2 0 16 8 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 11 1 0 31 11 1 0 M CHG 2 11 1 14 -1 M END > (32) 0H9_4FPE_A_701 > (32) -718154.5089144192 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -0.5701 1.6573 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.4171 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -1.9131 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -0.6422 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 -1.6912 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -2.1806 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.2157 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -1.7116 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.4795 0.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.5137 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.4411 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 1.9022 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 2.8675 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 3.2183 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 2.6110 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 1.3020 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -1.1778 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -0.8943 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -0.2327 -0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 0.4137 0.9404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.1850 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 1.1828 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -3.2638 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -1.9060 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.7888 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.0925 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -0.0130 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.0993 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 0.8910 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 2.2905 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 3.3453 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 3.9671 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 2.8811 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 0.5483 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -1.0397 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 -0.1868 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 0.6088 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 2 0 6 3 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 1 2 0 16 12 2 0 16 1 1 0 17 4 1 0 17 3 2 0 18 5 1 0 18 4 2 0 19 18 1 0 20 19 1 0 21 20 2 0 21 4 1 0 22 1 1 0 23 2 1 0 24 5 1 0 25 6 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 19 1 0 37 21 1 0 M END > (33) 0HD_3V8S_A_501 > (33) -573687.1836403001 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.4716 2.2929 -1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 -0.2815 0.6787 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.0004 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 1.1916 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -1.2489 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 0.7891 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.2309 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.2170 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 3.0316 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -1.1353 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.0220 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -0.4480 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -2.2255 0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 -0.1951 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 -2.5089 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 0.9758 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 0.7902 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 1.8537 0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.1430 -0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9733 0.8331 -1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 0.5460 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -1.1193 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 3.8405 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 2.9015 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 3.2235 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -1.1306 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -0.1698 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -3.0448 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -2.4068 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -3.1580 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -2.9702 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 1.7805 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -0.4949 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 4 1 2 0 8 7 2 0 10 5 1 0 10 3 2 0 11 8 1 0 11 3 1 0 12 6 1 0 13 10 1 0 13 7 1 0 14 5 2 0 14 2 1 0 16 14 1 0 16 4 1 0 17 6 2 0 18 9 1 0 18 6 1 0 19 15 1 0 19 12 1 0 19 8 1 0 20 11 2 0 21 2 1 0 22 2 1 0 23 9 1 0 24 9 1 0 25 9 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 15 1 0 30 15 1 0 31 15 1 0 32 16 1 0 19 33 1 6 M END > (34) 0HY_4D8A_A_305 > (34) -629009.6769281275 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.2093 -3.0784 0.8007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -2.7907 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -1.6298 0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -0.6463 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 -0.8121 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -2.1080 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 2.7813 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 1.0970 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 0.6283 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -2.4185 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -0.9653 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.3637 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 2.0396 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 0.0630 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 1.8215 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -0.7489 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 1.3354 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 0.9529 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 0.4945 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 0.7280 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 0.2940 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 0.6572 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 1.2974 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 2.4759 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -3.6229 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 3.2438 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 3.2765 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 2.9145 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 1.5540 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 0.0348 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 1.5536 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 1.0758 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.4331 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 0.7520 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -1.7786 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -3.3869 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 -1.4662 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -2.1564 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 2.5484 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 0.3935 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 2.1388 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -1.0460 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 3.3265 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 6 1 0 12 11 2 0 14 11 1 0 16 12 1 0 18 13 2 0 19 18 1 0 19 17 2 0 19 5 1 0 20 15 1 0 20 14 2 0 21 20 1 0 21 18 1 0 21 16 2 0 22 17 1 0 22 4 1 0 23 22 1 0 23 9 1 0 23 8 1 0 23 7 1 0 24 15 2 0 24 13 1 0 25 2 1 0 26 7 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 24 1 0 M END > (35) 0J9_4GKH_L_302 > (35) -633765.23363748 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.2087 3.0781 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 2.7906 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 1.6300 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 0.6464 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.8119 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 2.1076 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.0982 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -2.7805 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -0.6266 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 2.4179 1.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 0.9645 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 1.3620 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -2.0388 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 -0.0630 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -1.8202 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 0.7473 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -1.3353 -0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -0.9530 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.4948 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -0.7278 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -0.2945 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.6568 -0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -1.2970 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -2.4744 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 3.6227 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.0363 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -1.5551 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 -1.5558 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -3.2441 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -2.9126 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -3.2756 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -1.0735 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -0.7499 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 0.4347 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 1.7783 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 3.3865 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 1.4650 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 2.1540 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -2.5474 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 -0.3928 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -2.1368 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 1.0440 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -3.3241 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 6 1 0 12 11 2 0 14 11 1 0 16 12 1 0 18 13 2 0 19 18 1 0 19 17 2 0 19 5 1 0 20 15 1 0 20 14 2 0 21 20 1 0 21 18 1 0 21 16 2 0 22 17 1 0 22 4 1 0 23 22 1 0 23 9 1 0 23 8 1 0 23 7 1 0 24 15 2 0 24 13 1 0 25 2 1 0 26 7 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 24 1 0 M END > (36) 0J9_4K11_A_601 > (36) -633766.3329028791 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -3.4258 0.2441 -2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -0.6393 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -0.4587 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 -1.6491 -1.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -2.4547 -0.3692 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.4103 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -1.5207 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -2.7740 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -2.8378 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -0.3989 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -0.4667 -0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -1.6284 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -1.3057 0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 0.0160 0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 0.5377 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 1.9809 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 2.1997 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 2.3102 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 3.0350 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 3.1390 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 2.5729 -0.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 1.8231 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 1.1116 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 1.6756 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 0.8896 1.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.2221 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 0.2805 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 -0.5163 2.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -0.6019 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 1.2753 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 0.1774 -3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4543 -0.0487 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 0.3148 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -3.6553 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -3.7569 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 2.2902 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.5616 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 1.6690 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 3.5330 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 3.7217 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 1.2238 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -0.4182 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -0.9374 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -1.3394 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 0.3575 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 7 2 0 11 10 1 0 12 11 1 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 11 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 22 2 0 24 18 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 23 2 0 28 27 1 0 29 28 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 3 1 0 34 8 1 0 35 9 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 20 1 0 41 23 1 0 42 26 1 0 43 29 1 0 44 29 1 0 45 29 1 0 M END > (37) 0JJ_4DEG_A_1401 > (37) -1032865.5416033422 $$$$ RDKit 3D 44 48 0 0 0 0 0 0 0 0999 V2000 2.0673 -0.3992 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -1.2699 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -2.6749 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 -3.4438 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -2.7995 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -1.5061 -1.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.7256 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 0.6767 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 1.4949 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 0.9577 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 1.8990 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 2.4463 0.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 1.8456 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 0.5959 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.0601 1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 3.6341 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 3.8510 -0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 2.7783 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.4879 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 0.9622 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 0.2848 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 -0.8500 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.0403 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -2.1425 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -3.0571 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -2.8680 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -1.7731 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -0.8155 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -3.1180 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -4.5218 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -3.3828 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 1.0718 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 2.5691 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 2.7402 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.3641 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.9458 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 2.8807 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.6246 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 0.6737 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -0.3274 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -2.2826 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -3.9145 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -3.5797 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -1.6462 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 12 1 0 17 16 2 0 18 17 1 0 18 13 2 0 19 18 1 0 20 19 1 0 21 20 1 0 21 14 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 11 1 0 35 11 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 23 1 0 41 24 1 0 42 25 1 0 43 26 1 0 44 27 1 0 M END > (38) 0JK_4DEH_A_1401 > (38) -728076.4552705527 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.0514 2.9149 1.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 2.3839 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 1.2979 1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 0.6903 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 1.1428 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 2.3194 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -2.4334 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -0.3973 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -2.5723 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -2.7299 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 1.2979 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 1.1719 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -1.5441 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 0.4261 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 0.1742 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 0.1848 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -0.6244 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -0.4335 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -1.2595 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -1.7543 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -0.7298 -1.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 2.9197 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 0.1069 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -0.7676 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -1.8538 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 2.9152 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 -3.0326 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -2.0739 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -3.0564 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -0.0314 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 0.4524 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -0.9816 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -3.2720 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -3.5559 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 2.0941 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 1.8718 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -1.4192 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3406 0.5201 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -0.9046 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -2.3436 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -2.3722 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 2.4054 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 3.6871 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 0.9293 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 -0.8311 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -1.9952 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 9 2 0 12 11 1 0 13 9 1 0 14 11 2 0 15 12 2 0 16 5 1 0 17 14 1 0 17 13 2 0 18 4 1 0 19 18 1 0 19 8 1 0 19 7 1 0 20 19 1 0 21 18 1 0 21 16 2 0 22 6 1 0 23 16 1 0 23 15 1 0 24 17 1 0 24 15 1 0 25 24 2 0 25 10 1 0 26 2 1 0 27 7 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 20 1 0 40 20 1 0 41 20 1 0 42 22 1 0 43 22 1 0 44 23 1 0 45 23 1 0 46 25 1 0 M END > (39) 0JN_4GKI_I_302 > (39) -658452.7048357667 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 5.7585 -0.0549 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -1.2880 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 1.1085 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -0.2002 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -1.0050 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 0.8735 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 -1.3619 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 1.0332 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.9803 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 -0.4154 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 1.5226 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 2.8149 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 3.8168 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 3.6100 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 2.3933 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -2.9725 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -0.1073 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3013 -1.6906 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 -1.1723 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 -0.3013 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 0.7077 3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -2.7679 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -0.9954 1.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 2.7070 0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 1.4709 -0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 1.6920 -0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -1.9395 0.6829 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -2.6090 -0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 1.1125 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -4.1095 -0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -0.9496 -1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 2.2462 -0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 0.0003 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -2.1911 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 2.0765 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -0.2517 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -0.7589 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -0.0565 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 4.7099 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 4.3308 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5285 -2.4378 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 -1.7772 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 -0.8921 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0296 -1.5694 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 0.5389 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 0.3628 4.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 1.4978 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.1068 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -3.6896 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -2.2207 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -3.0335 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -3.3981 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.7724 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 7 4 2 0 7 2 1 0 8 4 1 0 8 3 2 0 9 5 2 0 10 5 1 0 11 6 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 9 1 0 19 18 1 0 20 19 1 0 20 18 1 0 20 17 1 0 21 10 1 0 23 10 2 0 24 12 2 0 24 11 1 0 25 15 2 0 26 25 1 0 26 12 1 0 26 6 1 0 27 23 1 0 27 22 1 0 27 9 1 0 28 16 1 0 28 7 1 0 29 17 1 0 29 11 1 0 30 16 2 0 31 17 2 0 32 15 1 0 32 8 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 6 1 0 39 13 1 0 40 14 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 21 1 0 49 22 1 0 50 22 1 0 51 22 1 0 52 28 1 0 53 29 1 0 M END > (40) 0KF_3VO3_A_2001 > (40) -916736.0389324402 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 5.4409 -3.5179 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 -2.3874 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 -1.1443 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.8892 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 0.4359 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 1.5010 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 1.2189 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 -0.0744 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9515 -0.3501 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 2.7933 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 3.0097 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 2.1059 -0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 0.8293 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 -0.1187 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.0002 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.1778 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -1.1543 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 0.0630 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 1.2401 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 1.2171 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 0.1646 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 -0.8310 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 -2.0177 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 -0.3277 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7793 0.8219 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1044 1.2200 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0554 0.4816 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6834 -0.6713 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3628 -1.0786 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -3.5940 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -4.3755 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -3.5075 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 -1.7150 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 2.0345 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -1.3104 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 4.0412 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -1.0734 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -2.1311 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 -2.0715 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 2.1913 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 2.1289 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 1.1124 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 1.3927 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3966 2.1085 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0872 0.8002 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4248 -1.2547 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0553 -1.9807 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 5 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 18 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 4 1 0 34 7 1 0 35 9 1 0 36 11 1 0 37 14 1 0 38 16 1 0 39 17 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 25 1 0 44 26 1 0 45 27 1 0 46 28 1 0 47 29 1 0 M END > (41) 0N5_4E1K_A_505 > (41) -812494.9869654858 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 0.1731 0.2906 -2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -0.2377 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.9105 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 0.3848 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -0.3799 0.7752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -1.5090 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -1.1018 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 0.5304 0.3368 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.6908 1.8851 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 0.2936 -1.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -0.2195 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -1.0017 -0.5536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -2.3464 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -2.7589 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -1.6403 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -0.5169 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.7157 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 2.0630 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 2.7493 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 1.9147 0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 0.6665 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -0.3828 0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 -1.5302 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 0.8207 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.5408 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 0.9628 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 1.5653 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 1.4906 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 1.2191 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -0.2602 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.9598 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 -2.2283 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -1.9883 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -0.5024 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 0.2817 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -1.2699 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.0755 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -3.0132 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 2.4934 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 3.7847 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 2.1543 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 -2.3918 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 5 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 2 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 12 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 21 17 2 0 22 21 1 0 23 22 2 0 23 15 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 11 1 0 36 11 1 0 37 11 1 0 38 13 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 23 1 0 M END > (42) 0NH_4E4L_A_1201 > (42) -882411.4432604454 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -0.1731 -0.2917 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 0.2370 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -0.9108 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -0.3845 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 0.3800 0.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 1.5086 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 1.1009 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.5305 0.3373 S 0 0 0 0 0 6 0 0 0 0 0 0 3.6913 -1.8845 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -0.2958 -1.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 0.2217 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 1.0014 -0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 2.3461 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 2.7589 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 1.6405 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 0.5169 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.7155 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -2.0628 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -2.7489 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 -1.9140 0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -0.6660 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 0.3835 0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 1.5307 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -0.8223 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 0.5395 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -0.9637 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.5658 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -1.4909 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -1.2186 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 0.2606 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 1.9591 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 2.2285 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 1.9872 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 0.5013 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 0.0869 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -0.2851 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 1.2699 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 3.0127 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -2.4935 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -3.7841 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4266 -2.1537 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 2.3924 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 5 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 2 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 12 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 21 17 2 0 22 21 1 0 23 22 2 0 23 15 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 11 1 0 36 11 1 0 37 11 1 0 38 13 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 23 1 0 M END > (43) 0NH_4E4M_E_1201 > (43) -882411.5117206044 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 2.5593 2.1016 -0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 0.8853 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 0.8339 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1581 -0.3955 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -1.5604 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -1.4980 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -0.2685 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -0.2594 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 1.2447 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 0.2814 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -1.3360 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -1.0888 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -2.0425 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -1.6223 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 0.7093 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 0.0125 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 1.3561 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 1.7573 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 -0.4424 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -2.5206 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -2.3930 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -3.0899 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 -2.3315 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 1.7646 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 1.8859 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6227 1.3255 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 1.8835 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 2 0 12 11 1 0 12 10 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 10 1 0 17 15 1 0 18 17 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 13 1 0 24 14 1 0 25 16 1 0 26 18 1 0 27 18 1 0 28 18 1 0 M END > (44) 0NJ_4E5D_A_601 > (44) -733003.850343344 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 5.8192 1.3592 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 1.1556 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 2.3185 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.9948 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -0.0731 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -0.5677 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.0863 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.7065 0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -2.5217 0.7808 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1745 -3.1453 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -3.0468 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -1.6864 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0508 -1.7189 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -1.3959 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -2.2438 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -1.6472 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -0.3047 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -0.1367 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 1.1542 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 1.7967 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 3.1369 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 3.3684 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 2.1772 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 2.0364 0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 0.8084 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 2.2628 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 1.4466 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 0.5107 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 3.2499 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 2.1831 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 2.3779 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 1.8899 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 0.1410 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 0.8399 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -1.9899 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -3.3049 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -4.1679 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -2.5433 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -3.8424 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -3.1065 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.9021 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -0.7178 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -2.2281 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -3.3097 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 1.3256 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 3.9536 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 4.2660 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 0.6968 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 9 1 0 14 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 23 19 2 0 24 23 1 0 25 24 2 0 25 17 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 3 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 4 1 0 35 8 1 0 9 36 1 1 37 10 1 0 38 10 1 0 39 11 1 0 40 11 1 0 12 41 1 6 42 13 1 0 43 13 1 0 44 15 1 0 45 20 1 0 46 21 1 0 47 22 1 0 48 25 1 0 M END > (45) 0NL_4E4N_B_1201 > (45) -705830.7168122437 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -2.5086 -1.0126 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -0.5929 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 0.6113 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 1.4762 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 2.6780 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 3.0432 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 2.1865 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 0.9896 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -0.1199 -1.2350 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.3254 0.3640 -2.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -0.3535 -0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -1.5889 -0.9593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -1.5574 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -0.6480 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -0.5616 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 0.3894 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 0.6975 -0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 1.8283 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -0.1574 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 0.0162 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -1.2580 0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -1.3901 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -2.3170 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -2.3983 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 -1.9721 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -1.1417 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 -0.3100 3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 1.2202 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 3.3345 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 3.9828 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 2.4203 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -2.1980 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -0.0220 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 1.3281 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.0422 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 1.8987 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 1.7022 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 2.7433 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -1.8448 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -2.9685 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -3.1146 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 9 2 0 12 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 19 1 0 22 21 1 0 22 15 2 0 23 22 1 0 24 23 2 0 24 13 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 12 1 0 33 14 1 0 34 16 1 0 35 16 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 21 1 0 40 23 1 0 41 24 1 0 M END > (46) 0NS_4E96_A_201 > (46) -931293.6347020055 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.8854 0.7344 1.7799 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 1.0498 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 1.4278 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 1.0796 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 1.9641 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -0.2304 -0.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 -1.3512 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -1.9441 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -2.3558 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -0.5989 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -1.1504 0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9182 -1.4641 0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -0.5460 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 0.8417 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 1.9646 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -2.6809 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -2.6226 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -1.2907 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.6506 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 0.6524 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 1.3430 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 2.6943 0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 3.0644 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 2.5125 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 0.9432 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -2.1071 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -1.0539 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 -2.8091 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -1.2007 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -3.1480 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -2.7411 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 0.2874 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.3642 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -0.3619 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.9741 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -3.5997 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 -1.2092 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 3.3079 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 4.0962 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 12 1 0 17 16 2 0 18 17 1 0 18 13 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 14 1 0 22 21 1 0 23 22 1 0 23 15 2 0 24 3 1 0 25 3 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 11 34 1 1 35 15 1 0 36 16 1 0 37 19 1 0 38 22 1 0 39 23 1 0 M END > (47) 0NU_4E6D_B_1201 > (47) -642448.9300464882 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.6479 -0.1042 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.8310 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 0.2854 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 0.9913 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.0059 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -1.1925 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 0.0017 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 0.0419 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 -1.1473 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 1.2606 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 1.2841 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 0.0995 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -1.1143 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -0.9772 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 1.6833 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 1.1985 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 2.0514 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -2.0886 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 2.1852 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 2.2308 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 0.1231 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -2.0386 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 9 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 9 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 13 1 0 M END > (48) 0NX_3VQ4_A_305 > (48) -371509.009035697 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.6828 -1.8537 -1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.7367 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -1.9674 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 -2.0100 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -0.7262 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 0.4394 0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 1.6110 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 2.7289 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 3.0557 -0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 1.9194 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 0.7788 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -1.3643 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -0.4515 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -1.8915 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -1.5287 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -0.6104 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -0.0820 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -0.2248 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -0.2721 2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -0.0116 2.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 0.1657 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 0.3681 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 0.7281 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 0.4023 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.2877 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 0.7612 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 0.9098 -1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 -1.7717 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -2.1215 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 -2.8778 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -0.6696 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -0.7726 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 1.9626 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 1.3648 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 3.6417 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 2.4056 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 2.2381 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 1.5714 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -0.0827 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 1.0900 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -0.0055 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -2.5926 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -1.9742 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 0.6252 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.0744 3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 0.2543 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 0.8816 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 0.4526 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 0.9266 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 1.1853 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 2 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 13 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 18 1 0 22 21 2 0 23 22 1 0 24 21 1 0 25 24 1 0 25 20 2 0 26 24 2 0 27 26 1 0 27 23 2 0 28 3 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 11 1 0 41 13 1 0 42 14 1 0 43 15 1 0 44 17 1 0 45 20 1 0 46 22 1 0 47 23 1 0 48 25 1 0 49 26 1 0 50 27 1 0 M END > (49) 0O4_4EE0_A_202 > (49) -732742.4121828487 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.9557 -1.4228 2.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -0.3180 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.7861 1.8541 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 0.6916 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 1.0280 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 0.4072 -0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 -1.0338 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -1.5963 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -1.0111 -2.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 0.3847 -2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 0.9945 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -0.0609 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.7763 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 0.9596 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -0.7167 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.5272 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 0.3063 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 0.5436 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 1.8018 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 2.1355 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 3.5996 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -0.5272 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -1.8908 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -2.8584 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -2.5108 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 -1.1982 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 -0.1746 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 1.1919 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 1.6490 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 1.3790 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 -0.3311 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 2.1108 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4673 0.7335 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 -1.2848 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -1.4891 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -2.6682 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -1.4148 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 0.7717 -3.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 0.6350 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 2.0743 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 0.8085 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 1.2593 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 1.6067 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -1.3700 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -1.0099 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 4.1708 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 3.8583 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 3.8669 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -2.1628 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -3.9014 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 -3.2923 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 -0.9210 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 1.4837 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 2 1 0 13 12 2 0 14 13 1 0 15 12 1 0 16 15 2 0 17 16 1 0 17 14 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 18 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 22 1 0 27 26 2 0 28 27 1 0 28 20 2 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 11 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 21 1 0 47 21 1 0 48 21 1 0 49 23 1 0 50 24 1 0 51 25 1 0 52 26 1 0 53 28 1 0 M END > (50) 0O5_4EDZ_D_202 > (50) -757442.7876448816 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -7.4669 1.2163 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0330 0.2261 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -0.0295 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.0439 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -1.2567 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -0.4527 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2929 0.5684 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 0.7732 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -0.6766 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -1.9665 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -2.1832 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 -1.1180 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -1.3201 0.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -2.6366 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 -0.3043 -0.3704 S 0 0 0 0 0 6 0 0 0 0 0 0 5.1870 -0.5056 0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 -0.4658 -1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 1.2345 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 2.5156 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 3.2754 0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 2.5765 0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.3227 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 0.1883 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 0.3882 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2370 0.8213 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 2.1613 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5368 1.4025 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 0.6346 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5795 -0.7104 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 -1.6757 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 -2.0417 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 1.1909 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 1.5655 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -2.8167 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -3.1971 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -3.3227 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -2.5071 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -3.0466 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 2.9103 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 4.2677 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 1.4064 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 6 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 15 2 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 21 2 0 22 18 1 0 23 22 1 0 23 12 1 0 24 23 2 0 24 9 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 4 1 0 31 5 1 0 32 7 1 0 33 8 1 0 34 10 1 0 35 11 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 19 1 0 40 20 1 0 41 24 1 0 M END > (51) 0O7_4EBV_A_700 > (51) -884661.6602650336 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8478 -0.8383 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 0.2397 0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 1.5533 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -0.0890 -0.6508 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.6489 -1.3864 -1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 1.0372 -1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -0.1676 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.3375 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 -1.1132 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 0.5244 0.1081 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 0.9155 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -1.7631 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -0.8775 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -0.7157 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 1.8307 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 1.6054 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 2.2429 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -2.2859 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -1.8090 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 1.9060 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 2 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 7 2 0 12 1 1 0 13 1 1 0 14 1 1 0 15 3 1 0 16 3 1 0 17 3 1 0 18 8 1 0 19 9 1 0 20 11 1 0 M END > (52) 0OC_4EFK_B_401 > (52) -775618.1739355732 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8451 -0.8006 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.2568 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.5813 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -0.1028 -0.6486 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.6492 -1.4088 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 1.0051 -1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -0.1739 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -1.3347 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -1.1049 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 0.5271 0.0976 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 0.9082 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -1.7370 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -0.8283 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -0.6628 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 1.8732 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 1.6446 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 2.2530 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 -2.2813 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -1.7936 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 1.8923 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 2 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 7 2 0 12 1 1 0 13 1 1 0 14 1 1 0 15 3 1 0 16 3 1 0 17 3 1 0 18 8 1 0 19 9 1 0 20 11 1 0 M END > (53) 0OC_4G5Y_B_403 > (53) -775618.0560084179 $$$$ RDKit 3D 60 64 0 0 0 0 0 0 0 0999 V2000 -0.6596 -2.3631 -1.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4497 -3.1042 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -2.3172 1.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.9224 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -0.1634 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.7523 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -1.8391 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -4.3114 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -2.3604 -1.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.2202 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 1.8470 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.1087 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -0.2592 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -0.1040 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 0.2537 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 0.8831 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9467 1.1519 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 0.7931 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 0.1701 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 3.3196 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 3.9039 1.8765 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 3.9942 0.6155 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 3.5645 -0.2379 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -2.9833 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -2.4784 3.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -1.2976 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.2161 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 0.8316 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.7863 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -0.3229 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -1.3695 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 1.8844 -3.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -0.3670 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.7523 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 0.7711 0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 -0.3307 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 -1.5069 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.5240 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -3.1268 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 1.7971 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 1.6000 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.8287 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 0.0364 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 1.1586 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 1.6395 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 1.0030 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -0.1090 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -2.8476 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -4.0474 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.4236 3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -2.6131 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -3.0415 4.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -0.1512 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 1.6083 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 -2.2232 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 2.5715 -3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 1.6727 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 -0.2627 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -2.3848 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -2.4147 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 1 1 0 8 2 2 0 9 7 2 0 10 5 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 4 1 0 14 6 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 11 1 0 21 20 1 0 22 20 1 0 23 20 1 0 24 3 1 0 25 24 1 0 26 1 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 28 1 0 33 30 1 0 34 33 2 0 35 34 1 0 36 35 2 0 37 36 1 0 38 33 1 0 38 37 2 0 1 39 1 6 40 10 1 0 41 12 1 0 42 13 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 18 1 0 47 19 1 0 48 24 1 0 49 24 1 0 50 25 1 0 51 25 1 0 52 25 1 0 53 27 1 0 54 29 1 0 55 31 1 0 56 32 1 0 57 34 1 0 58 36 1 0 59 37 1 0 60 38 1 0 M END > (54) 0OF_4E91_A_202 > (54) -1135226.991174967 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.5455 -0.9739 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -0.9814 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 0.1754 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 1.3548 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 1.3747 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 0.2102 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.2982 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -0.6897 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -1.8626 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -0.2011 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -1.0586 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 -0.6246 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 0.6547 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 1.4640 0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.0469 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 -1.8757 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 -1.9044 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 0.1602 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 2.2636 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0582 2.2970 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 1.2246 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -2.0439 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -1.2603 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 1.0510 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 1.7416 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 7 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 15 1 0 M END > (55) 0ON_4EH6_A_402 > (55) -406934.22980519367 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 1.5975 0.1881 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.3602 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 2.4920 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -0.5422 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -1.5985 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1440 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 0.4047 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 1.2342 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 -0.0757 -0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8687 0.1377 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.2790 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 1.0049 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -0.9070 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -0.6900 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8379 0.2068 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -1.5660 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -2.0171 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 -3.3053 0.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 -2.7703 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 0.7263 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 1.1093 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 4.0314 1.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 0.6236 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 2.8240 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 2.5278 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -0.8016 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 0.2290 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.1065 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 1.6619 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 1.9374 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 -0.7889 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 0.8197 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 -0.8057 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 0.5614 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 1.9505 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 0.3247 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -1.6381 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 -1.3189 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 -1.6480 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -3.9227 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -3.6001 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 1.5177 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 1 0 6 5 1 0 6 1 2 0 9 8 1 0 10 9 1 0 12 8 1 0 12 7 1 0 13 7 1 0 14 13 1 0 14 9 1 0 15 14 1 0 15 11 1 0 16 11 1 0 17 16 2 0 17 6 1 0 18 17 1 0 19 5 2 0 20 4 2 0 21 20 1 0 21 3 1 0 21 1 1 0 22 2 3 0 23 11 2 0 23 1 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 9 31 1 6 32 10 1 0 33 10 1 0 34 10 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 14 39 1 6 40 18 1 0 41 18 1 0 42 20 1 0 M END > (56) 0OV_4EFE_A_404 > (56) -656455.8482368307 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.7489 2.2934 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1117 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 0.2559 -0.5456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -1.1867 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -1.6937 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -1.2374 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.1737 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 0.7457 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.5420 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 0.7569 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.3009 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -0.3579 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -0.8224 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -0.5512 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -0.1052 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -1.5893 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -1.5171 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -2.7837 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -1.3526 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.4399 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 0.5691 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 1.8348 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 0.4235 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 1.2853 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 0.4641 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -0.6050 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -1.0477 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -0.2427 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 3 1 0 9 2 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 9 1 0 16 4 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 10 1 0 25 11 1 0 26 13 1 0 27 14 1 0 28 15 1 0 M END > (57) 0OY_4EGH_A_302 > (57) -444220.47069305513 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.6972 -1.2066 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.0454 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 1.1956 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 2.2202 0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 1.7267 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 2.5869 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 0.3097 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -0.6224 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -0.2946 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -1.1728 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -1.8350 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -2.7194 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -2.3819 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 -3.1560 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -2.1309 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.0165 0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2952 -1.3243 1.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.3591 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 1.0206 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 2.2774 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 2.8852 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 2.2264 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 0.9699 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 -1.5990 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 -1.9528 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 -1.0035 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 2.0472 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 3.4833 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 2.8893 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 0.6352 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -2.0755 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -3.6545 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -3.5759 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -3.9812 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -1.6996 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -2.5617 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -0.7350 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 0.5405 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 2.7821 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 3.8677 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 2.6945 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 0.4564 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 7 2 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 10 2 0 14 13 1 0 15 14 1 0 16 15 1 0 16 10 1 0 16 17 1 1 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 6 1 0 28 6 1 0 29 6 1 0 30 9 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 22 1 0 42 23 1 0 M END > (58) 0Q1_4GPJ_A_201 > (58) -614601.5389012189 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -1.0686 -3.4648 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -2.4459 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.7429 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -1.5460 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -1.3056 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.0859 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 0.9085 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 0.8261 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -0.4839 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -1.0892 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -0.4713 -0.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6761 0.3626 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 0.9699 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 1.8222 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 0.9828 0.9953 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8231 0.3540 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 -0.0686 1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 2.1692 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 2.9803 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 2.2261 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.4454 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -3.3519 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -3.3882 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.1193 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 -1.2754 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -0.2795 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 1.1499 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 0.1674 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 1.5787 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 2.2487 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 2.6496 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 1.6370 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.1352 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -0.3008 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 0.3037 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 2.5162 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 4.0523 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 2.5646 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 15 1 0 18 8 1 0 19 18 2 0 20 19 1 0 20 7 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 5 1 0 11 25 1 6 26 12 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 14 1 0 31 14 1 0 15 32 1 1 33 16 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 20 1 0 M END > (59) 0Q2_4EI4_B_1201 > (59) -550522.5783349635 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 0.3976 -2.1422 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -1.2249 -1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -0.8294 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -1.3980 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 0.2936 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 1.6199 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 1.8520 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 1.0526 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 0.8283 1.7924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 0.5591 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -0.5962 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.0863 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 -0.3971 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 0.7214 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.1846 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -0.7535 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -2.3624 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -1.5305 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 0.3332 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 0.1236 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 2.4243 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 1.6105 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 1.5928 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 2.9056 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -1.0977 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 -1.9862 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 -0.7476 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 2.1124 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 4 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 15 1 0 M END > (60) 0QA_4EJI_A_502 > (60) -441763.0604017408 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 2.5090 0.3523 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -0.3592 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -0.9261 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -1.6217 -0.3967 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -0.8047 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -0.0914 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.4791 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 1.3549 0.1914 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.4704 1.5464 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 2.5406 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 0.2811 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -0.2622 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 0.0682 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -1.2212 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 -1.7467 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 -1.3681 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -0.4456 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 -0.0491 -1.9818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 0.8203 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.4789 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -1.2600 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 0.0405 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 0.7275 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -1.4997 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -2.4704 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 -1.7850 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 -0.2350 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 0.7564 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 13 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 5 1 0 22 6 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 18 1 0 28 18 1 0 M END > (61) 0QR_4EPX_A_203 > (61) -777206.2968310829 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -1.0845 -1.3291 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.4246 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -1.2588 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -1.3457 1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 0.0587 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 0.1019 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -0.0634 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 1.0079 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 2.5626 -0.6425 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.8049 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -0.1285 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.1133 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -1.8142 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -1.5534 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -0.5696 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 0.1443 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 1.1789 1.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 1.5853 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -2.1377 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -1.4226 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.6339 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -2.3868 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 -2.0958 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -0.5976 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 0.8986 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 0.1589 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 1.0577 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -0.7108 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -1.3105 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -2.5809 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -2.1272 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -0.3519 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 1.5943 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 2.3974 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 18 17 1 0 18 10 2 0 19 1 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 17 1 0 34 18 1 0 M END > (62) 0QV_4EPW_A_203 > (62) -706964.8090513354 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -2.8156 -0.4090 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 0.7091 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 1.5953 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 1.5505 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 0.1878 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -0.5628 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -2.2024 -0.5873 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 0.0646 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 1.2434 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 1.8603 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 1.3126 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 0.1332 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -0.5246 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -1.6839 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.7945 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -1.2584 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 0.3273 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.2666 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 1.1555 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 2.6082 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 1.7753 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 2.2568 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 1.6578 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 2.7650 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 1.7985 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 -0.3249 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -2.1488 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (63) 0QW_4EPT_A_203 > (63) -599659.0166494786 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 0.5249 -2.1209 0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -0.9978 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 -0.6546 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.4093 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -0.9495 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 0.2777 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 1.0318 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.2395 1.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 0.8781 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 1.3448 1.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 0.5828 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -2.2598 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -1.6448 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.2091 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 0.7840 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 2.0842 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 2.4091 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.4312 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 0.1315 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -2.6113 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -2.3658 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -1.5350 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 0.6226 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 1.9755 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 1.4669 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -3.3216 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -1.7343 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -2.2078 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -1.7224 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.5301 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 2.8455 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 3.4201 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 1.6753 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.6272 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 2 0 11 3 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 1 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 9 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 15 1 0 31 16 1 0 32 17 1 0 33 18 1 0 34 19 1 0 M END > (64) 0SW_4F7S_A_501 > (64) -491692.1335091585 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -3.9171 1.3575 0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 1.9354 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 0.8251 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4626 1.3554 -0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.9721 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 1.3519 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6148 -0.0276 1.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -0.8252 0.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7379 -1.9352 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -1.3568 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -1.3558 -0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -1.9723 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -1.3520 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6149 0.0275 1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -1.4142 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9297 -1.5147 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -0.0972 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3966 -0.2499 -2.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 0.0970 -1.1100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3967 0.2493 -2.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 1.4142 -0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9294 1.5154 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 0.9305 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 2.6417 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 2.4727 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 1.8541 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 3.0368 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 1.8539 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -2.4727 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -2.6416 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 -0.9292 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.8548 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -3.0369 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 -1.8539 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -2.2794 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -0.6459 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 0.3349 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -0.7227 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -0.3351 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 0.7220 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 2.2792 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 0.6469 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 1 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 3 1 0 15 13 1 0 16 15 1 0 17 15 1 0 17 3 1 0 18 17 1 0 19 8 1 0 20 19 1 0 21 19 1 0 21 6 1 0 22 21 1 0 23 1 1 0 24 2 1 0 25 2 1 0 26 5 1 0 27 5 1 0 6 28 1 1 29 9 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 12 1 0 13 34 1 1 15 35 1 6 36 16 1 0 17 37 1 6 38 18 1 0 19 39 1 6 40 20 1 0 21 41 1 6 42 22 1 0 M END > (65) 0U8_4FFG_A_602 > (65) -767035.0027542913 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 1.9913 0.6099 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -1.9084 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 0.6810 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -2.4219 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -1.7110 -0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0624 -2.4960 -1.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5382 -2.9353 0.9798 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8846 0.7357 -0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 3.3516 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 1.7148 0.7531 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.2186 -0.3152 -0.7265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -3.9792 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 -4.2616 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 0.2778 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -0.1556 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 -1.3324 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -1.0090 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 0.3037 0.7237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 0.8590 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 2.1344 -0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 2.5156 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 1.6257 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.8272 -1.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 1.7751 1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 1.1800 1.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 1.4375 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -0.3297 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -2.2472 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -0.9643 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -1.4187 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.0856 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -2.1711 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -2.1905 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -3.0289 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 0.8817 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 3.7084 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 3.2541 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 3.9836 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -4.5888 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -4.1755 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -4.5313 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -5.0739 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.2978 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -1.6297 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 0.8035 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 3.5486 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 2 1 0 6 5 1 0 6 4 1 0 7 4 1 0 7 2 1 0 8 1 1 0 10 9 1 0 10 8 1 0 11 5 1 0 11 3 1 0 12 6 1 0 13 12 1 0 13 7 1 0 14 11 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 19 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 14 1 0 23 22 1 0 23 3 2 0 24 10 2 0 25 10 2 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 4 1 0 31 4 1 0 5 32 1 1 6 33 1 6 7 34 1 1 35 8 1 0 36 9 1 0 37 9 1 0 38 9 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 16 1 0 44 17 1 0 45 18 1 0 46 21 1 0 M END > (66) 0UJ_4FK6_A_1201 > (66) -931024.6834316112 $$$$ RDKit 3D 65 68 0 0 0 0 0 0 0 0999 V2000 1.2113 1.8162 2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -2.4667 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 1.1465 1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.4612 2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 2.6537 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -1.7583 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.1407 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -2.6270 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 1.3001 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.5971 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -0.7389 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.8011 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.6390 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -1.0285 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 -0.7493 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -3.1039 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -2.5239 -1.4924 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0140 -0.6983 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2525 -3.0288 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.7079 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 0.8290 -2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 0.6930 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -3.7272 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.0876 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 0.7028 0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 0.5179 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -3.3905 -0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 2.8646 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 1.5692 -1.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 0.3742 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 0.1795 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 3.6141 -0.8199 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 1.5990 -0.3672 S 0 0 0 0 0 6 0 0 0 0 0 0 1.6781 1.6918 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -3.1408 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.5217 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -1.3424 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 3.1895 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -1.9045 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 2.2861 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -1.3982 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -1.5043 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -0.4427 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -0.7001 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -1.5425 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -0.9073 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -3.3790 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -3.7487 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -2.6344 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -3.0796 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -2.3790 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -4.0302 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.2454 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.7700 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 0.5792 -3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 1.8704 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 0.3833 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 0.7814 -3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.0469 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.4754 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 1.7334 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -4.5462 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -4.1182 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -0.9701 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 0.8585 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 2 0 5 1 1 0 8 6 2 0 8 2 1 0 9 7 2 0 9 3 1 0 10 4 1 0 11 10 2 0 11 6 1 0 12 7 1 0 12 5 2 0 16 13 1 0 17 14 1 0 18 15 1 0 18 14 1 0 18 13 1 0 19 17 1 0 23 8 1 0 24 21 1 0 24 20 1 0 18 25 1 1 25 9 1 0 26 22 1 0 26 15 1 0 27 23 1 0 27 17 1 0 27 16 1 0 30 10 1 0 31 24 1 0 31 11 1 0 32 12 1 0 33 29 2 0 33 28 2 0 33 26 1 0 33 25 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 16 1 0 48 16 1 0 17 49 1 6 50 19 1 0 51 19 1 0 52 19 1 0 53 20 1 0 54 20 1 0 55 20 1 0 56 21 1 0 57 21 1 0 58 21 1 0 59 22 1 0 60 22 1 0 61 22 1 0 62 23 1 0 63 23 1 0 64 24 1 0 65 30 1 0 M END > (67) 0UP_4FM7_A_501 > (67) -1191062.310529982 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 2.2357 1.3255 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 0.2191 -0.1141 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1454 -0.8161 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 0.5799 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -0.6346 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.0983 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -0.6772 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -1.0188 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.2364 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 -0.8869 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -0.1376 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 -0.7787 -0.6840 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 1.2410 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 1.8803 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 1.1513 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -1.4533 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 0.0931 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -2.1889 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -0.6720 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 0.3630 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -0.9877 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 -0.7828 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -2.0926 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -1.9614 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 1.7900 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 2.9555 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 1.6676 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 14 2 0 15 9 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 10 1 0 25 13 1 0 26 14 1 0 27 15 1 0 M CHG 2 4 -1 7 1 M END > (68) 0V7_4FPH_A_701 > (68) -708552.4426079661 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 2.5944 2.0185 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 1.0723 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 1.5736 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -0.2412 -0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.2071 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -0.6576 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 1.2416 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 1.1484 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 -0.1032 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 3.2450 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 2.5422 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 2.4436 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 1.7503 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 3.0825 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -2.1160 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.2875 -0.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9089 -0.4012 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 2.2879 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 3.6292 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 3.5289 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -1.9282 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -2.3438 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -2.7025 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 -2.9328 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -1.6765 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -4.0746 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -4.3035 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -4.8782 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.1820 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 3.4809 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 1.2528 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 3.9335 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -1.0775 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -0.0080 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 0.0450 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 2.1965 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 4.5862 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 4.4230 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 -2.3119 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 -2.2836 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 -3.3510 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 -2.2883 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -2.0865 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -2.4741 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -0.8315 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 -1.9581 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -2.5106 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -4.5191 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -4.9279 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -5.9494 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 6 4 2 0 8 7 2 0 9 8 1 0 10 1 2 0 11 3 1 0 12 11 1 0 12 7 1 0 13 2 1 0 14 13 2 0 14 10 1 0 15 6 1 0 16 9 1 0 17 9 1 0 18 8 1 0 19 12 2 0 20 19 1 0 20 18 2 0 21 17 1 0 22 21 1 0 22 16 1 0 23 15 2 0 24 15 1 0 25 16 1 0 26 23 1 0 27 24 2 0 28 27 1 0 28 26 2 0 29 5 1 0 30 11 1 0 31 13 1 0 32 14 1 0 16 33 1 6 34 17 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 20 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 25 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 27 1 0 50 28 1 0 M END > (69) 0VG_4FZ6_A_701 > (69) -741051.2861946723 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 4.9514 0.8446 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 1.1279 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 0.0524 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -1.2728 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -1.5494 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.4723 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 0.0300 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 -1.2306 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -2.0758 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -1.7579 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 1.9087 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6419 2.7669 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 0.1693 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 0.9057 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 0.3036 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -1.0835 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 -1.8356 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -1.2155 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 0.8933 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 1.7744 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 -0.0677 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 1.7681 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 2.1432 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 -2.5634 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -0.6347 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -3.0814 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -2.7659 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 1.9842 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 0.8887 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 -2.9164 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 -1.8406 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.1636 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 2.5213 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 2.2893 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 -0.6994 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 -0.6960 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 0.5039 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 2.5132 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 1.1525 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3637 2.2847 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 2 0 9 8 1 0 9 4 1 0 10 8 1 0 11 1 1 0 12 11 3 0 14 13 2 0 15 14 1 0 16 15 2 0 16 10 1 0 17 16 1 0 18 17 2 0 18 13 1 0 19 13 1 0 20 19 1 0 21 19 1 0 22 19 1 0 23 2 1 0 24 5 1 0 25 6 1 0 26 9 1 0 27 10 1 0 28 14 1 0 29 15 1 0 30 17 1 0 31 18 1 0 32 20 1 0 33 20 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 21 1 0 38 22 1 0 39 22 1 0 40 22 1 0 M END > (70) 0VN_4G17_A_401 > (70) -575067.4429481132 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.4697 -1.5821 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -1.1142 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.2074 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 1.2535 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 2.0458 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -1.7934 -0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -0.9236 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.3522 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.1162 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -0.0022 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.2561 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 1.4559 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 1.9133 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 0.7638 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 1.3875 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 2.8304 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 2.4989 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -2.7837 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -2.0949 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 -0.1187 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 2.1000 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 2.4375 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 8 3 1 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 8 1 0 13 4 1 0 14 4 1 0 15 5 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 12 1 0 M END > (71) 0W8_4G28_R_1006 > (71) -335166.2846508344 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.4335 1.0594 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -0.4154 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.4516 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 1.9665 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -1.7057 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 0.6770 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 2.1301 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 3.3786 0.1314 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.2285 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 -1.3684 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -0.4862 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -0.9249 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -2.2828 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -3.0660 -0.0396 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.0575 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 -0.3094 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 0.6578 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 1.9996 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 2.3601 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 1.4030 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 0.2723 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1721 -0.0432 0.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 1.2106 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 2.8237 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 -1.7035 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 0.5233 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 -2.2358 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -2.8752 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -1.3383 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2046 2.7378 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 3.3952 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 1.6830 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 6 4 2 0 6 2 1 0 7 4 1 0 7 1 2 0 8 7 1 0 9 2 2 0 9 1 1 0 10 9 1 0 10 3 1 0 11 3 2 0 12 11 1 0 13 12 2 0 14 13 1 0 14 3 1 0 15 12 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 17 1 0 22 21 3 0 23 1 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 10 1 0 28 13 1 0 29 16 1 0 30 18 1 0 31 19 1 0 32 20 1 0 M END > (72) 0WB_4G3F_A_701 > (72) -849625.903722788 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -3.8655 1.7096 -0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 0.6643 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 0.5536 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.7548 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.6069 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 1.9075 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.7174 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 1.9596 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 2.3991 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 1.1159 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.9314 2.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 1.2296 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 1.0238 0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 1.4717 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 1.1843 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -0.4223 -1.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -0.2865 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -1.7177 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -1.7820 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 -1.5440 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -1.6953 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -2.0234 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -2.0765 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -2.4220 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.5831 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -1.8045 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -2.1215 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -2.2346 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 -0.3628 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 0.5891 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.8115 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 2.6630 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 2.2893 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 2.7129 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 1.0283 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 3.3920 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 2.4556 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 0.8667 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 0.4926 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -0.5031 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 -0.9709 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 0.7370 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -2.4476 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -1.9958 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -1.6457 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -2.5363 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -3.3571 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -1.3474 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -1.7209 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -2.2825 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -2.4784 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 5 1 0 11 10 2 0 12 11 1 0 12 7 2 0 13 12 1 0 14 13 1 0 14 9 1 0 15 14 2 0 16 2 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 19 2 0 24 23 1 0 25 21 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 22 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 6 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 13 1 0 40 17 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 24 1 0 46 24 1 0 47 24 1 0 48 25 1 0 49 26 1 0 50 27 1 0 51 28 1 0 M END > (73) 0WE_4FS3_A_302 > (73) -780016.840603161 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 3.8663 1.6995 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 0.6586 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.5606 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 1.7677 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 1.6179 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 1.9118 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 1.7192 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.9544 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 2.3944 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 1.1304 -2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 0.9433 -2.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 1.2353 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 1.0271 -0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 1.4702 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 1.1813 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -0.4342 1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 -0.3108 2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.7246 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -1.7848 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -1.5520 1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -1.6994 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -2.0201 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -2.0721 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -2.4101 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -1.5899 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -1.8068 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -2.1169 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -2.2269 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -0.3522 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 0.5973 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 1.8338 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 2.6712 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 2.2903 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 2.7051 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.0202 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 3.3891 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 2.4470 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.8862 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 0.4983 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 0.7103 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -0.5297 2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 -1.0000 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -2.4618 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -1.9954 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -3.3471 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -1.6334 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -2.5174 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -1.3599 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 -1.7254 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 -2.2747 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -2.4654 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 5 1 0 11 10 2 0 12 11 1 0 12 7 2 0 13 12 1 0 14 13 1 0 14 9 1 0 15 14 2 0 16 2 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 19 2 0 24 23 1 0 25 21 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 22 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 6 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 13 1 0 40 17 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 24 1 0 46 24 1 0 47 24 1 0 48 25 1 0 49 26 1 0 50 27 1 0 51 28 1 0 M END > (74) 0WE_4Q9N_B_302 > (74) -780017.4954028454 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 5.6988 0.0364 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 0.3499 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 0.7631 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -0.2079 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -1.3885 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 0.3657 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -0.4352 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -0.0448 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 -1.0484 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.2865 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 1.6070 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 0.6088 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9874 0.9258 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -0.7342 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 -1.6797 -0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 -0.2158 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 -0.8078 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 0.8970 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.1880 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -0.5338 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 1.4422 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -1.5020 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -2.0869 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 2.0799 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 2.6336 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 0.1023 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 -2.5595 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 9 1 0 15 14 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 6 1 0 22 7 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 13 1 0 27 15 1 0 M END > (75) 0XR_4GQQ_A_503 > (75) -456695.6353564442 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 1.7375 -1.1355 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 0.6683 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 -2.0756 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -0.7317 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 1.0099 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -1.1692 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 1.1517 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 1.8698 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 -0.2980 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 1.5333 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 0.2802 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 0.7083 -0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 2.1136 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.6126 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -2.4838 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -1.8951 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -3.1002 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -1.9096 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.8450 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 1.5079 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 2.5635 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 2.2811 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 2.5486 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -2.7984 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 -3.1238 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 6 4 1 0 7 2 2 0 8 5 1 0 9 6 2 0 9 5 1 0 10 5 2 0 10 2 1 0 11 7 1 0 11 1 2 0 12 11 1 0 13 12 1 0 14 4 2 0 14 1 1 0 15 6 1 0 16 3 1 0 17 3 1 0 18 3 1 0 19 8 1 0 20 8 1 0 21 13 1 0 22 13 1 0 23 13 1 0 24 15 1 0 25 15 1 0 M END > (76) 0XT_4GLW_B_402 > (76) -448767.869845191 $$$$ RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 3.7656 2.9599 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 3.5759 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 1.8064 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 3.5550 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 2.9080 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 2.2782 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 0.5193 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 2.7961 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 2.8014 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 0.5923 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 1.6846 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 2.2822 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -1.9167 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -2.8983 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -4.0742 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -2.9860 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 1.9742 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -0.1630 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 -1.3339 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 0.5704 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -0.1212 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -0.8623 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6760 -2.8429 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 2.1180 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -0.6644 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -3.9901 0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -1.9600 -0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 1.0414 0.3491 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5358 -5.0520 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -3.0002 1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 0.9933 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 2.3151 -2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.5654 1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -1.1653 -1.1280 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -0.4794 0.3836 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -1.6556 0.9324 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 3.9084 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 4.0837 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 1.8423 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5182 4.0458 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 3.8092 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 1.7756 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -0.4237 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.0167 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 -0.5299 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 0.5399 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 -1.7771 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -2.0985 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -0.0941 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 1.4286 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.2275 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.7860 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -0.1771 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -3.6388 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -1.8844 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -3.0109 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 2.7663 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 1.6529 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -4.7659 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 1.5011 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 2 0 5 1 1 0 8 2 1 0 9 6 2 0 9 4 1 0 10 7 2 0 10 3 1 0 11 7 1 0 11 5 2 0 12 8 2 0 12 6 1 0 14 13 2 0 15 14 1 0 17 8 1 0 19 18 1 0 20 18 1 0 22 21 1 0 22 19 1 0 23 14 1 0 24 9 1 0 25 10 1 0 26 16 1 0 26 15 1 0 27 22 1 0 27 16 1 0 27 13 1 0 28 24 1 0 28 21 1 0 28 20 1 0 29 15 2 0 30 16 2 0 31 17 2 0 32 17 1 0 33 12 1 0 33 11 1 0 34 25 1 0 35 25 1 0 36 25 1 0 37 1 1 0 38 2 1 0 39 3 1 0 40 4 1 0 41 5 1 0 42 6 1 0 43 7 1 0 44 13 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 20 1 0 50 20 1 0 51 21 1 0 52 21 1 0 22 53 1 6 54 23 1 0 55 23 1 0 56 23 1 0 57 24 1 0 58 24 1 0 59 26 1 0 28 60 1 6 M CHG 2 28 1 32 -1 M END > (77) 0Y5_4GSY_A_301 > (77) -1134699.4074013957 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -5.1449 1.0444 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -0.6017 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -1.8977 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -1.7321 -0.2968 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -0.0450 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.3479 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 1.7364 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 0.7667 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 1.2938 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 2.2046 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 1.3717 0.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 0.6163 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 -0.4958 -0.8815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -0.9067 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -2.0869 -0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -0.1723 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 0.9693 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -0.7303 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0288 0.5501 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 2.1181 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 0.7539 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -1.5651 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 0.1355 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -2.8514 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.7796 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 2.0411 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 2.4479 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 1.6130 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 0.1516 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 1.8401 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 0.4414 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 1.7700 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -2.2977 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.4558 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 1.6053 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 1 0 12 11 2 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 16 2 1 0 17 16 2 0 17 11 1 0 18 6 1 0 18 3 2 0 18 2 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 7 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 15 1 0 34 15 1 0 35 17 1 0 M END > (78) 0YN_4MHW_B_201 > (78) -717805.7249628503 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -4.5701 -1.6832 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -1.1435 -0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1204 -2.2221 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -2.5557 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -1.2834 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -0.2590 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 0.0024 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 1.3446 -0.3575 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.5732 1.5190 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 2.4025 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.9818 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 0.3445 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 0.0303 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 1.3271 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 1.0228 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 0.3606 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 0.0572 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 0.5275 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 0.0151 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -0.6749 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -0.6805 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 -1.2251 -1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 -0.8716 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.4457 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -2.1173 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -0.7528 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -1.8619 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -3.1174 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -3.2817 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -3.0065 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -0.8737 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -1.4998 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 0.7021 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -0.6261 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.1167 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.4697 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 1.8485 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 1.3076 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.1198 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 1.6214 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 0.2068 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 -1.1749 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 17 1 0 21 20 1 0 22 21 2 0 23 1 1 0 24 1 1 0 25 1 1 0 2 26 1 6 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 15 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 20 1 0 M END > (79) 10H_4H7C_A_402 > (79) -850801.0538150675 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 0.6663 3.3489 0.9396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 3.4336 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 2.5388 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 1.4522 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.5552 -1.7018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 0.2751 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.1548 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 0.0609 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -0.3057 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 -0.8841 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.1095 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -0.7564 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -1.0297 0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -2.4228 -0.3342 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.5786 -2.4307 -1.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -2.4745 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -3.7892 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -0.9058 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 1.3563 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 2.3179 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 1.9865 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 0.8260 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.4242 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 0.1893 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.9122 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 0.2823 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 -1.0763 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -1.8036 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -1.1813 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 2.8129 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 3.1057 -0.5416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 4.2604 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -0.2418 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -0.5321 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 1.1610 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 0.5388 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 -0.1344 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 -1.1878 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -3.9857 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -3.4875 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -4.6469 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -1.4868 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -1.2480 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 0.1446 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 2.4856 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -0.4435 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 1.9774 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4764 0.8549 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6528 -1.5657 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -2.8640 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -1.7520 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 2 0 17 14 1 0 18 13 1 0 19 4 1 0 20 19 2 0 20 1 1 0 21 20 1 0 22 21 1 0 23 22 2 0 23 19 1 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 24 1 0 29 28 2 0 30 3 1 0 31 30 3 0 32 2 1 0 33 5 1 0 34 6 1 0 35 6 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 17 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 18 1 0 45 21 1 0 46 23 1 0 47 25 1 0 48 26 1 0 49 27 1 0 50 28 1 0 51 29 1 0 M END > (80) 10N_4GU6_A_701 > (80) -1084667.6457050864 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 3.5898 0.4401 -0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.1746 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 1.1623 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -0.6956 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -0.5354 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 1.3106 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 0.4534 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -0.5151 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 0.2059 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.2158 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 1.2887 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -1.8247 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -0.6908 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -1.7337 0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 0.0892 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 1.8276 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -1.2012 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 2.0866 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 0.5587 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -1.1822 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 0.1277 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 1.9294 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 2.0575 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -2.7667 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 -1.8886 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -2.1281 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 2 0 6 3 1 0 7 6 2 0 7 5 1 0 8 1 2 0 10 9 1 0 11 10 2 0 11 1 1 0 13 12 1 0 13 9 2 0 13 8 1 0 14 12 1 0 14 4 1 0 15 2 1 0 16 3 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 12 1 0 25 12 1 0 26 14 1 0 M END > (81) 11X_3FTW_A_710 > (81) -360439.52333949856 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 -2.2550 0.5499 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8764 0.8718 0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 3.4362 0.1239 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 0.4232 -0.5894 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8674 2.3075 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 0.4074 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -0.8860 -1.3243 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7221 1.2885 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -0.8841 -1.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -2.0823 -0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7387 -1.7130 -0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -2.4072 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -1.8578 1.0025 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3807 -0.5566 1.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3182 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -1.6520 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 2.1241 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 1.4881 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 0.3855 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -0.9368 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -1.9352 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -0.4631 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 0.6185 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.3879 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 0.1135 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 1.2805 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 3.2692 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 1.2297 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 -1.0246 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -0.1337 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -2.9574 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 -1.5977 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -2.5033 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -3.3975 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -2.1458 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -1.6529 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 2.4932 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -1.1563 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -2.9724 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2084 -0.3257 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 1.6217 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 6 4 1 0 7 4 1 0 8 5 1 0 9 7 1 0 10 7 1 0 12 10 1 0 13 10 1 0 14 13 1 0 14 1 1 0 15 13 1 0 16 15 1 0 17 5 1 0 17 3 2 0 17 2 1 0 18 8 2 0 19 18 1 0 20 19 2 0 21 20 1 0 21 11 2 0 22 11 1 0 23 19 1 0 23 22 2 0 1 24 1 1 25 2 1 0 4 26 1 6 27 5 1 0 28 6 1 0 7 29 1 6 30 9 1 0 10 31 1 6 32 12 1 0 13 33 1 1 34 15 1 0 35 15 1 0 36 16 1 0 37 18 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 23 1 0 M END > (82) 12E_3MRT_A_920 > (82) -941462.5836448718 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.6652 -2.1788 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -1.3666 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -0.6192 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -1.2622 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -0.6301 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.6714 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 1.3243 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 0.6928 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 1.4582 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.7062 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -1.5267 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.7221 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -2.8947 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -0.6736 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -2.0488 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -2.2777 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -1.1502 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 1.1776 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 2.3424 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 2.4081 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 0.8915 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 2.1535 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 9 1 0 21 9 1 0 22 10 1 0 M END > (83) 12M_2F62_A_401 > (83) -267126.89178634575 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.6639 -2.1807 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -1.3663 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.6189 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -1.2621 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -0.6302 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 0.6713 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 1.3244 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.6931 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.4588 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 1.7068 -0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -2.7236 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.5302 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -2.8971 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -2.0470 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -0.6732 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -2.2775 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -1.1504 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.1774 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 2.3425 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 0.8924 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 2.4087 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 2.1531 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 9 1 0 21 9 1 0 22 10 1 0 M END > (84) 12M_4K8P_B_402 > (84) -267127.0193225967 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.1131 1.1380 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -0.2512 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -0.2661 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -0.7809 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -1.4227 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 0.6087 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.0532 -0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 1.8591 -0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 1.2381 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -2.1193 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.5024 0.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 1.8442 0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 1.2963 1.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -0.8961 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -0.7004 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 0.1535 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 0.8091 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.4060 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -1.5049 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 1.8796 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -2.8023 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 2.8402 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 0.8807 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 -1.5615 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 -1.2116 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 0.3124 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 1.4718 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 5 3 1 0 6 2 2 0 7 4 2 0 8 1 1 0 9 8 2 0 9 7 1 0 10 4 1 0 11 10 1 0 11 5 2 0 12 1 1 0 13 12 1 0 13 6 1 0 14 2 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 6 1 0 18 2 1 0 19 5 1 0 20 9 1 0 21 10 1 0 22 12 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 17 1 0 M END > (85) 12R_4IH5_A_601 > (85) -473269.49695709 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -1.3037 -1.2043 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -2.5068 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -2.6116 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -1.4467 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -0.0728 -0.0894 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.9060 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -3.5885 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -1.2838 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -1.8004 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 3.1151 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 2.8067 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 1.5443 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 0.5178 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 0.8502 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 2.1730 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 1.2843 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 -0.0703 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -0.0031 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 0.4251 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 1.7786 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 1.7186 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 -4.5014 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -3.4175 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -2.1123 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 4.1655 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 1.3426 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 0.0702 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 2.4670 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 2.0282 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 1.2218 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -0.8270 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.3669 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.7295 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -0.3267 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 0.4808 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 2.0688 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 2.5326 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 2.6970 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 1.0067 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 2 0 7 2 1 0 8 4 1 0 9 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 6 1 0 14 13 1 0 15 14 2 0 15 10 1 0 17 16 1 0 18 17 1 0 18 8 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 10 1 0 26 12 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 17 1 0 33 18 1 0 34 19 1 0 35 19 1 0 36 20 1 0 37 20 1 0 38 21 1 0 39 21 1 0 M CHG 2 5 1 9 -1 M END > (86) 12Z_3RKB_A_457 > (86) -800433.0137418574 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.5980 0.0670 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 1.2461 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 1.2561 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 0.0755 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -1.1089 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -1.1035 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 0.0604 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 -1.0007 -0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 1.1177 0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 0.1455 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -0.8929 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -2.0637 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -0.3848 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -1.2876 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -0.8892 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 0.4513 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 1.3602 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 1.0021 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 1.8897 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 2.1738 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 2.1668 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -2.0160 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -2.0365 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 -0.9943 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -1.8069 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 1.1066 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 1.9253 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 1.1013 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -2.3143 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -1.5914 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 0.7692 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 2.3945 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 2 0 8 7 1 0 9 7 1 0 10 4 2 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 2 1 0 21 3 1 0 22 5 1 0 23 6 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 17 1 0 M CHG 2 10 1 19 -1 M END > (87) 135_1GJA_B_251 > (87) -537534.1688921124 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 3.6155 0.0766 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 1.0018 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 1.0564 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 0.1889 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -0.7195 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -0.7768 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 0.0037 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 0.8452 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 -0.9138 1.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 0.3238 -0.7293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -0.5280 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -1.7339 -0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 0.0962 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 1.4505 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 2.0242 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 1.2418 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 -0.0997 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 -0.6939 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 -2.0000 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 1.6636 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.7513 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -1.3723 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 -1.4794 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 0.8656 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 1.6898 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -1.0447 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -1.7157 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -2.2207 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 2.0399 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 3.0755 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0196 1.6870 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -0.7194 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 2 0 8 7 1 0 9 7 1 0 10 4 2 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 2 1 0 21 3 1 0 22 5 1 0 23 6 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 19 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 17 1 0 M END > (88) 135_6QHC_B_302 > (88) -537540.2998287287 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.6710 0.9676 -0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7878 0.2126 -1.2079 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7211 0.5325 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 0.6546 -0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1878 0.0554 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 0.2841 0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6692 -1.0334 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 0.5700 1.5743 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1081 -0.7125 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -1.7645 1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 1.4413 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 0.1028 -0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 0.6009 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -0.2850 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 0.1681 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 1.4912 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 2.3630 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 1.9310 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -1.6817 -0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.1763 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -2.3028 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 1.8529 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -0.8705 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 0.3345 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 1.7405 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -0.7219 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 0.9041 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -1.6384 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 1.1671 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 -1.0849 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.4275 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -1.7832 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -0.5469 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 1.8405 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 3.3967 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 2.6199 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 14 1 0 20 19 2 0 21 19 1 0 1 22 1 6 2 23 1 6 24 3 1 0 4 25 1 1 26 5 1 0 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 31 9 1 0 32 10 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 18 1 0 M CHG 2 19 1 21 -1 M END > (89) 145_6ARM_A_201 > (89) -705000.716725627 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -1.1604 -0.8046 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4779 -1.1693 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4898 -2.5481 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -0.7640 -0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8578 -1.1694 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 0.7663 -0.7583 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2278 1.3962 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 1.2446 -1.0849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6328 2.2564 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 1.8538 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 0.1481 -1.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -0.3881 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -0.3038 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -0.4078 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -0.2994 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -0.0808 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 0.0358 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -0.0745 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 0.0333 -0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -0.0762 -1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 0.2332 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -1.7045 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.6246 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -2.8125 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -1.2886 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2016 -0.4080 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 0.9883 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 1.5582 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 1.7553 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 3.1782 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 2.4704 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 1.1233 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -0.5505 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -0.3771 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 0.2085 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.0055 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 16 1 0 20 19 2 0 21 19 1 0 1 22 1 6 2 23 1 1 24 3 1 0 4 25 1 6 26 5 1 0 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 31 9 1 0 32 10 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 18 1 0 M CHG 2 19 1 21 -1 M END > (90) 147_2WGZ_A_1204 > (90) -705012.7468496865 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.1605 -0.8053 0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4781 -1.1690 -0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4904 -2.5477 -0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -0.7636 0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8581 -1.1678 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 0.7664 0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2283 1.3979 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 1.2442 1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6322 2.2552 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 1.8523 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.1473 1.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.3889 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -0.3044 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -0.0740 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.0367 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -0.0807 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -0.3007 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -0.4093 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 0.0339 0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 -0.0772 1.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 0.2357 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -1.7055 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -0.6239 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -2.8116 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -1.2892 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -0.4049 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 0.9877 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 1.5581 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 1.7554 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 3.1773 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 2.4688 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 1.1221 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 0.0067 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 0.2104 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -0.3790 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.5530 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 16 1 0 20 19 2 0 21 19 1 0 1 22 1 1 2 23 1 6 24 3 1 0 4 25 1 1 26 5 1 0 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 31 9 1 0 32 10 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 18 1 0 M CHG 2 19 1 21 -1 M END > (91) 147_4CCC_A_1001 > (91) -705000.4513378012 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.8387 0.3478 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -1.1508 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -1.2974 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -2.6244 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -0.8574 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 0.4490 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 1.1429 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 1.4125 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 1.8549 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 1.5441 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 0.7984 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.4225 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -1.2866 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -0.4362 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.7285 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 1.0043 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 0.4202 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.7722 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -1.5204 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 -1.7728 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -0.6188 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -2.9579 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -2.5268 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -3.3467 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -0.7005 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -1.6534 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 1.0900 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.2284 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 2.3513 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 1.7865 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 0.3365 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 0.8501 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 12 1 0 15 11 1 0 16 15 2 0 16 8 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 9 1 0 30 10 1 0 31 15 1 0 32 16 1 0 M CHG 2 3 1 14 -1 M END > (92) 14N_4ICL_A_607 > (92) -456373.1103873174 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 0.9093 0.7007 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 1.6373 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.7904 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -2.0798 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 1.0126 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 0.2220 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -0.3342 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 -0.9843 2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -2.0001 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 1.1340 0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.6814 0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -0.0647 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 -0.0857 -2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 0.4711 -0.8232 S 0 0 0 0 0 6 0 0 0 0 0 0 3.3279 1.6926 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 0.0901 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -0.6701 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 0.2806 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -0.7203 -0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -1.6644 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 2.2459 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.5138 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -1.8828 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -3.0669 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.7509 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 0.7493 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.3970 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.2518 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -2.1370 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 -2.7356 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 1.7907 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -0.7554 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -1.7002 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -0.2045 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5789 -1.5481 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 -1.4770 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -2.6823 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 8 7 1 0 8 4 1 0 9 4 1 0 10 6 1 0 10 5 1 0 11 9 1 0 11 7 1 0 12 1 1 0 14 13 2 0 14 11 1 0 14 1 1 0 15 14 2 0 16 12 2 0 16 5 1 0 17 16 1 0 18 6 2 0 19 17 1 0 19 6 1 0 20 19 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 4 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 17 1 0 34 17 1 0 35 20 1 0 36 20 1 0 37 20 1 0 M END > (93) 14X_4HBX_A_201 > (93) -812276.5064060483 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6968 -0.7375 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -0.2808 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 0.8126 1.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 0.4093 -0.5956 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.7919 1.6411 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 -0.6904 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.1392 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 0.8089 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.4168 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 1.4080 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.8052 0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 1.7262 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.5003 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -0.9759 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -1.3144 -0.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.9430 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.8887 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.4813 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 -1.5711 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 0.0761 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -1.0513 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -1.0992 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 0.0373 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 1.5894 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 1.8468 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 2.2078 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 1.8774 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 1.1479 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 2.4187 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 2.2971 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 -2.2954 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -2.9334 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 -2.1854 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 2 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 1 0 16 9 2 0 17 16 1 0 18 17 2 0 18 7 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 8 1 0 26 10 1 0 27 10 1 0 28 12 1 0 29 12 1 0 30 12 1 0 31 15 1 0 32 17 1 0 33 18 1 0 M END > (94) 14Z_4HBW_A_202 > (94) -763662.6992724661 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 1.7718 -0.6546 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -1.8540 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.1214 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.3504 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 1.3889 0.7237 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7086 1.9532 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 0.9192 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -0.2156 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -0.0777 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -0.1639 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -1.5259 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 0.8773 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -0.1845 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 2.2116 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.3257 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 1.8021 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 0.6875 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.0529 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 0.8396 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -0.9224 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -0.8785 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 0.8405 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -0.4139 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -1.5600 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -2.3120 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -1.7297 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 4 1 0 13 4 1 0 5 14 1 1 15 6 1 0 16 7 1 0 17 7 1 0 18 9 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 11 1 0 25 11 1 0 26 11 1 0 M CHG 2 3 -1 8 1 M END > (95) 152_1NDF_B_6001 > (95) -349224.3298717447 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -1.7719 0.6546 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 0.1213 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 1.8539 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -0.3503 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -1.3888 0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7086 -1.9533 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -0.9192 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 0.2157 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 1.5259 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 0.0776 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 0.1640 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -0.8771 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 0.1847 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -2.2114 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.3256 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.8021 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -0.6876 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 1.7298 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 1.5599 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 2.3120 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 0.9224 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 0.0528 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -0.8396 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 0.8785 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -0.8405 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.4142 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 4 1 0 13 4 1 0 5 14 1 1 15 6 1 0 16 7 1 0 17 7 1 0 18 9 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 11 1 0 25 11 1 0 26 11 1 0 M CHG 2 3 -1 8 1 M END > (96) 152_1XL8_A_613 > (96) -349220.702359945 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -1.7717 0.6545 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 0.1215 -1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 1.8538 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -0.3508 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -1.3890 0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7081 -1.9535 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.9187 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 0.2158 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 0.0780 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 1.5263 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 0.1634 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.8779 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 0.1840 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -2.2116 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 -1.3258 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -1.8015 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -0.6863 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 0.0537 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -0.8393 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 0.9227 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 1.5612 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 2.3123 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 1.7298 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -0.8415 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 0.4139 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 0.8772 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 4 1 0 13 4 1 0 5 14 1 1 15 6 1 0 16 7 1 0 17 7 1 0 18 9 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 11 1 0 25 11 1 0 26 11 1 0 M CHG 2 3 -1 8 1 M END > (97) 152_5N3N_A_403 > (97) -349227.2618637551 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -4.1843 -1.9979 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 -2.7737 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 -2.1749 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 4.3121 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.7048 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.0498 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.2120 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -1.4623 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 0.0010 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -0.0162 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 0.5299 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.3205 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.8510 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 1.5900 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.0866 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -3.0519 1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -2.2392 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 0.9242 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 2.5731 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 3.2317 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 2.7585 0.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 3.0745 -0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -0.3041 2.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -0.7891 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -0.0105 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 -0.6236 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -2.5850 -2.3075 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 0.1443 -2.1841 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -3.8419 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -2.7637 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 4.2721 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 5.1204 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 4.4988 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -1.3090 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 -1.5264 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.8771 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.5325 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 0.4944 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -0.0955 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 1.6610 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 1.2243 3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 -3.0599 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 1.7972 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 4.1883 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 1.0608 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 7 6 1 0 9 8 1 0 10 9 1 0 10 6 2 0 11 5 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 7 2 0 17 7 1 0 17 8 1 0 18 11 1 0 18 10 1 0 19 12 1 0 20 19 2 0 21 20 1 0 21 14 2 0 22 19 1 0 22 4 1 0 23 15 1 0 24 23 1 0 24 3 2 0 25 24 1 0 26 25 2 0 26 1 1 0 27 1 1 0 28 26 1 0 29 2 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 4 1 0 34 5 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 13 1 0 40 15 1 0 41 15 1 0 42 17 1 0 43 18 1 0 44 20 1 0 45 25 1 0 M END > (98) 15G_4HGT_A_301 > (98) -855236.9492472179 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 2.4536 0.3600 0.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -0.2733 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -1.4953 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 -2.0170 1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -1.3404 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -0.1229 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 0.4012 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 1.8912 -0.1675 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 1.4691 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 2.3179 -0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 2.1536 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 2.7669 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 2.5848 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 1.4244 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 1.2610 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 1.8024 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 1.6348 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 0.6423 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 1.0078 1.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 0.1169 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 -1.1247 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -1.5281 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -0.6998 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 -1.1482 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.8990 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -0.8033 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 -2.3758 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -2.2499 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -2.0266 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -1.8160 -2.3083 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8099 -2.9704 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -0.5815 -1.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -2.0114 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -2.9660 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 -1.7686 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 0.4052 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 3.0245 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 3.3674 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 3.0334 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 0.9829 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 0.7104 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 0.4485 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -1.8318 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 0.0163 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.7317 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.0853 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.7044 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -3.2339 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -2.5276 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -3.1614 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -1.4035 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -2.9117 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -1.7381 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -2.9784 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -3.9226 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.8455 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -0.6060 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 8 1 0 9 1 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 24 1 0 28 27 1 0 29 28 1 0 29 26 1 0 30 29 1 0 31 30 1 0 32 30 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 6 1 0 37 10 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 20 1 0 43 21 1 0 44 25 1 0 45 25 1 0 46 26 1 0 47 26 1 0 48 27 1 0 49 27 1 0 50 28 1 0 51 28 1 0 52 29 1 0 30 53 1 6 54 31 1 0 55 31 1 0 56 31 1 0 57 32 1 0 M END > (99) 15H_4HF4_A_1012 > (99) -1100041.0696612308 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 -1.7156 -0.4608 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -1.5997 2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.8028 2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.2019 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -2.3595 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.5255 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.6793 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.0923 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 -0.7846 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -1.7729 -1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -1.5368 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -0.2969 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 0.7664 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 0.5451 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 1.6398 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 1.7943 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 2.6924 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.8645 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 1.1266 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 1.2856 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 2.1305 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 2.2915 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 1.3436 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 1.6092 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 0.4690 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 0.1435 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5184 -1.1263 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -2.0336 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 -1.7115 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -0.4424 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 0.1398 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -0.5536 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -2.5031 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -1.4523 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 -2.6117 2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -1.4289 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 -3.1425 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -2.6323 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -3.1512 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -0.2845 3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.2945 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -1.4432 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 0.2578 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 -2.3976 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -0.1486 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 1.7748 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 3.2354 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 3.5542 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 0.4767 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.7426 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 3.0234 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 2.4559 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9951 0.8461 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 -1.4202 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7978 -3.0142 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -2.4142 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 8 5 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 25 1 0 31 30 1 0 31 23 2 0 32 1 1 0 33 2 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 4 1 0 38 5 1 0 39 5 1 0 40 6 1 0 41 6 1 0 42 7 1 0 43 7 1 0 44 11 1 0 45 12 1 0 46 13 1 0 47 17 1 0 48 18 1 0 49 19 1 0 50 20 1 0 51 22 1 0 52 24 1 0 53 26 1 0 54 27 1 0 55 28 1 0 56 29 1 0 M END > (100) 15J_4HEU_B_809 > (100) -850132.5773132911 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -2.4184 -3.5077 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.9520 -0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6302 -3.3304 -0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -1.4572 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.7273 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.5927 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 0.5721 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -0.7247 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7539 1.7487 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 2.9293 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 2.9454 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 1.8418 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 2.4017 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 3.7565 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 4.0843 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -1.2633 0.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9867 -0.7929 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -1.3454 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -0.9402 0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2149 -1.4648 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -0.9099 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -1.4637 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -0.7712 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 0.6536 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 1.7827 -0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -3.0603 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -4.5840 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -3.2879 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -3.3871 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -2.6494 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 1.7240 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 1.8930 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 4.5120 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 5.0106 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -2.3537 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 0.2955 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.1324 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -0.9697 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -2.4366 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 0.1537 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -1.1811 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -2.5570 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -1.3255 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 0.1715 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -2.5381 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -1.3057 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 -0.9624 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 -1.1509 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 1 0 16 5 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 19 1 0 23 22 1 0 24 23 1 0 25 24 3 0 26 1 1 0 27 1 1 0 28 1 1 0 2 29 1 6 30 3 1 0 31 9 1 0 32 13 1 0 33 14 1 0 34 15 1 0 16 35 1 6 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 19 40 1 1 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 23 1 0 M END > (101) 15T_4IVD_B_1201 > (101) -682504.4982116866 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.5937 -0.0801 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 -0.9685 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -0.5328 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -1.4616 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -1.1203 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 0.7433 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 1.0803 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.1625 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 0.5081 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -0.5776 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -0.4040 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -1.5544 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -1.4484 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -2.5355 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -0.1878 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 0.9398 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 0.8568 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 2.0628 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 3.1944 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 1.7692 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 0.7960 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 0.2448 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5183 -0.6412 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 -2.4473 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 -1.8455 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 1.4813 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 2.0681 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -2.5172 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -3.3414 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -0.1353 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 1.9234 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 2.6083 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 2 0 16 15 1 0 17 16 2 0 17 11 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 9 2 0 21 1 1 0 22 1 1 0 23 1 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 12 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 20 1 0 M END > (102) 15W_4HL5_A_1204 > (102) -576340.7171411655 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.6445 -0.8401 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -0.4256 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 -1.2438 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 0.8901 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 1.2971 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 1.7664 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 1.3496 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.0429 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -0.3842 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.6502 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 0.3999 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 1.5007 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 1.3156 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 2.3517 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 0.0246 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -1.0541 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -0.8908 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -2.0433 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -3.1977 -0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -1.6681 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -1.8497 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 -2.1166 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 0.5510 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 2.7738 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 2.0388 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 2.4878 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 3.1856 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -0.0896 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 -2.0593 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -2.4657 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 2 0 16 15 1 0 17 16 2 0 17 11 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 9 2 0 21 1 1 0 22 3 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 12 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 20 1 0 M END > (103) 15Z_4HLF_A_1205 > (103) -598903.1484165591 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -2.4234 0.5010 0.7107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0807 0.9411 0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 3.4427 0.1508 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 0.3151 -0.5889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5250 2.5381 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 0.1959 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -0.9633 -1.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4606 1.5851 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.8670 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -2.1685 -0.3722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1861 -2.5881 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 -1.8993 0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4498 -0.6145 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -2.2689 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.5534 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.2332 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -2.8075 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.8779 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 0.8378 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.4969 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -1.5025 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -1.1808 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 0.1422 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 1.1520 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 1.2998 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 0.2596 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 1.1913 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 3.5238 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 0.9999 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -1.1536 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -0.0870 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -3.0083 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 -1.8138 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 -2.5781 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -3.3463 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -2.0755 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -1.5215 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 -2.8674 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 2.9121 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -0.7333 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3446 -1.9752 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 0.3869 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 2.1825 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 6 4 1 0 7 4 1 0 8 5 1 0 9 7 1 0 10 7 1 0 11 10 1 0 12 10 1 0 13 12 1 0 13 1 1 0 14 12 1 0 15 14 1 0 16 5 1 0 16 3 2 0 16 2 1 0 18 8 2 0 19 18 1 0 20 19 2 0 21 20 1 0 21 17 1 0 22 21 2 0 23 22 1 0 24 19 1 0 24 23 2 0 1 25 1 1 26 2 1 0 4 27 1 6 28 5 1 0 29 6 1 0 7 30 1 6 31 9 1 0 10 32 1 6 33 11 1 0 12 34 1 1 35 14 1 0 36 14 1 0 37 15 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 22 1 0 42 23 1 0 43 24 1 0 M END > (104) 16F_3MRV_A_920 > (104) -978634.4497347253 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -3.8352 1.9344 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 0.7584 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 0.2388 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 0.9945 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7396 0.2471 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.1917 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 -0.0408 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 1.1783 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 1.2594 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -1.1750 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -1.0882 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 0.1341 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.1701 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 1.3743 0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 1.5441 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 2.6469 0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5024 -1.0691 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -0.9340 -0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.9015 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 0.2964 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -2.1011 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.0991 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 -0.9104 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 0.2790 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 -1.4245 0.2355 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5147 2.0505 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7257 0.6667 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -1.1372 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 2.0537 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 2.2155 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -2.1257 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.9584 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 2.2128 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2106 -1.8615 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -3.0121 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 -3.0275 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 -0.9268 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 1.2147 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 5 2 0 18 13 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 19 1 0 22 21 2 0 23 22 1 0 24 20 1 0 24 23 2 0 25 17 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 14 1 0 34 17 1 0 35 21 1 0 36 22 1 0 37 23 1 0 38 24 1 0 M END > (105) 16I_4BUV_A_2165 > (105) -907129.6988445827 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 2.2577 0.9093 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 0.6158 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 1.5382 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.6779 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -0.9664 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -1.6555 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.3598 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.0760 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 0.2196 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -0.8843 0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -0.7606 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.9307 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -1.8639 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -0.6397 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 0.5153 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 0.4730 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 1.7026 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 2.8123 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 1.4580 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 1.9047 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.3856 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 -0.1638 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -2.6449 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -2.1272 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -2.8702 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.7699 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -0.6006 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 1.4808 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 2.3142 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 9 2 0 20 1 1 0 21 3 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 19 1 0 M END > (106) 16S_4HLM_A_1204 > (106) -551664.811535364 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -4.2843 1.5762 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -0.9037 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -2.2122 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -2.2015 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 0.2639 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 1.4048 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 1.3812 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 0.2977 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 -0.9250 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -0.9501 0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1653 0.2425 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 1.5113 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 0.4068 0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3632 -0.9037 -0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3177 -1.9944 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.3367 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 0.1351 -0.0809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0084 0.6182 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 1.5932 2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 0.1286 -2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 0.3413 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 0.2894 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 0.9269 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 2.3753 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 1.8515 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.8142 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -2.2299 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -3.1007 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -2.2944 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -3.0523 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 2.2270 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 2.3176 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 1.1490 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -0.9324 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 2.4173 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.9187 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -2.8765 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.3077 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.8572 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -1.3341 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 0.9899 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.3446 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 1.6368 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 2.5954 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.2906 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 0.4461 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 0.7030 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -0.9183 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 1.3644 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -0.3326 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 1.8350 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 1 0 7 1 1 0 8 2 1 0 8 1 1 0 9 4 1 0 9 2 2 0 10 5 1 0 10 3 1 0 11 9 1 0 11 7 1 0 11 5 2 0 12 6 2 0 13 12 1 0 14 13 1 0 14 10 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 19 18 1 0 21 20 1 0 21 17 1 0 22 8 2 0 17 23 1 1 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 7 1 0 33 7 1 0 10 34 1 1 35 12 1 0 14 36 1 6 37 15 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 23 1 0 M END > (107) 17H_2AMB_A_1001 > (107) -607556.1822363317 $$$$ RDKit 3D 46 47 0 0 0 0 0 0 0 0999 V2000 -2.8688 -0.3095 -0.7262 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5696 -0.8670 -0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -3.2836 -0.1419 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 -0.0566 0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1109 -2.5878 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 0.1962 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 1.1696 1.3279 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9118 -1.7248 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.9457 1.8974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 2.3801 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3190 2.9294 0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 2.0550 -0.9863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7999 0.8111 -1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.2640 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 1.4529 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -2.1749 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 1.2293 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -2.1469 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -1.2453 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 0.1309 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 0.9852 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 0.4820 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 -0.8947 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -1.7425 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 2.6230 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.0572 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -0.2502 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 -0.9524 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -3.5883 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 -0.5698 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 1.4259 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 0.1488 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 3.1612 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 2.2119 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 2.7872 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 3.3250 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 2.0421 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.4864 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -3.2126 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.5191 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 2.0426 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6173 -1.2685 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 -2.8044 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 3.0017 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 2.8795 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 3.0804 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 6 4 1 0 7 4 1 0 8 5 1 0 9 7 1 0 10 7 1 0 11 10 1 0 12 10 1 0 13 12 1 0 13 1 1 0 14 12 1 0 15 14 1 0 16 5 1 0 16 3 2 0 16 2 1 0 18 8 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 19 1 0 24 23 2 0 25 17 1 0 1 26 1 6 27 2 1 0 4 28 1 1 29 5 1 0 30 6 1 0 7 31 1 1 32 9 1 0 10 33 1 1 34 11 1 0 12 35 1 6 36 14 1 0 37 14 1 0 38 15 1 0 39 18 1 0 40 20 1 0 41 21 1 0 42 23 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (108) 17S_3MRX_A_998 > (108) -1003303.4253598471 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 1.4732 -1.6094 0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -2.3923 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 -1.9391 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -0.8961 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 0.4026 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 0.8090 -0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 1.0058 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 0.9210 1.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 1.3407 1.4999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 1.3786 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 1.6916 1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 0.7730 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 1.0199 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 0.9899 -1.6341 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 0.0191 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.0187 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.7633 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -1.4930 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 -0.4675 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 0.2937 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -1.6611 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -2.3229 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -3.4415 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -2.7771 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -1.6417 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 1.0429 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 0.5397 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 1.5343 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 0.5218 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -1.2380 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -2.5630 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -2.0801 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 -0.2516 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 1.1030 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 6 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 5 1 0 28 9 1 0 29 12 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 19 1 0 34 20 1 0 M END > (109) 181_1U1D_C_5400 > (109) -823998.0538158098 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 -3.5739 -1.0453 -1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 0.2570 -2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 1.1353 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 2.2011 -1.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 1.8320 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 1.1725 0.9138 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -0.1586 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -0.8047 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 -0.6897 1.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.0931 2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 -0.7189 2.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 1.8424 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 1.2882 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.9939 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 1.8832 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 2.9883 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 2.8293 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 1.5777 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6213 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.4570 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -0.7397 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -1.9081 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -2.2659 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.8697 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -2.2374 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -3.0067 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -3.4017 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -3.0309 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -1.0385 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.7688 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 0.1370 -3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 1.6434 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 0.4971 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 1.1458 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 2.7645 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -1.6722 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 2.8543 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.4961 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 3.0405 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 3.9710 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 3.6915 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 1.4377 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.2225 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -1.8363 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -2.7003 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -1.2750 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -1.9379 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -3.2925 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -4.0043 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -3.3356 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 6 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 15 1 0 20 19 2 0 20 18 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 5 1 0 35 5 1 0 36 9 1 0 37 12 1 0 38 14 1 0 39 14 1 0 40 16 1 0 41 17 1 0 42 18 1 0 43 19 1 0 44 22 1 0 45 22 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 27 1 0 50 28 1 0 M END > (110) 183_1U1F_C_5300 > (110) -815781.7993597785 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -1.6000 2.7619 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 3.8693 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 4.2129 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 3.4450 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 2.3382 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 1.9870 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 0.7926 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.1861 0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -0.2000 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.6819 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 0.3466 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -0.8270 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.7082 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -1.3918 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 -2.0646 -0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -1.3326 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -1.7215 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -0.8021 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 -1.2288 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -2.5695 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 -3.4922 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -3.0738 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 2.4907 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 4.4626 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 5.0754 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 3.7059 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 1.7454 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 0.3084 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.1433 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 1.5968 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 1.0086 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 -1.0427 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -2.6139 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 0.2410 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.5085 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -2.8960 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -4.5407 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -3.7791 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 22 1 0 M END > (111) 18F_4JV6_B_201 > (111) -553407.9085330209 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 4.9660 -0.9982 0.0104 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 2.4548 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 1.5708 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 1.3133 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 0.4669 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 0.4939 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.6664 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.0180 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 0.5497 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -0.6193 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 0.1184 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -2.0130 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 0.1978 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -2.4704 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -0.3570 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.3878 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -0.8497 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -0.9334 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 0.2085 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2830 -1.1570 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 1.2984 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 1.4480 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 1.5317 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 2.4016 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 2.4067 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 3.3845 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 1.3343 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 -0.3850 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.5050 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -2.6825 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -3.5292 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -1.7446 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 -1.9164 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3630 -1.0442 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 -1.8801 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0386 -1.5614 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2416 2.0589 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5004 1.0445 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 1.7282 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 2.3669 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 2.5068 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 4 2 1 0 6 3 2 0 6 1 1 0 6 5 1 0 8 4 2 0 8 1 1 0 10 8 1 0 12 10 2 0 13 10 1 0 14 12 1 0 14 7 2 0 15 13 2 0 15 9 1 0 15 7 1 0 16 9 1 0 17 16 2 0 18 17 1 0 19 11 1 0 19 18 2 0 20 11 1 0 21 11 1 0 22 19 1 0 23 22 2 0 23 16 1 0 24 2 1 0 25 2 1 0 26 2 1 0 27 5 1 0 28 5 1 0 29 9 1 0 30 12 1 0 31 14 1 0 32 17 1 0 33 18 1 0 34 20 1 0 35 20 1 0 36 20 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 23 1 0 M END > (112) 18K_3SW4_A_299 > (112) -845874.8542409088 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -2.5580 -0.4330 -0.7210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2132 -0.8707 -0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -3.3709 -0.1266 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.2444 0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3953 -2.4526 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -0.1154 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 1.0297 1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3379 -1.5046 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 0.9226 1.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 2.2367 0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2872 2.6698 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 1.9627 -0.9954 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5915 0.6845 -1.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.3042 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 1.5658 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -2.1557 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -1.8189 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 -0.8196 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 -1.2009 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 -0.2558 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 1.0920 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 1.4700 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 0.5363 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 2.1206 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -1.2306 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -0.1807 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -1.1233 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -3.4360 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -0.9139 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 1.2252 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 0.1339 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 3.0702 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 1.9006 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 2.6520 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 3.3785 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 2.1086 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.5792 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -2.8609 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -2.2451 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 -0.5677 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 2.5154 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 0.8331 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 1.7119 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 2.4654 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 2.9850 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 6 4 1 0 7 4 1 0 8 5 1 0 9 7 1 0 10 7 1 0 11 10 1 0 12 10 1 0 13 12 1 0 13 1 1 0 14 12 1 0 15 14 1 0 16 5 1 0 16 3 2 0 16 2 1 0 17 8 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 21 1 0 1 25 1 6 26 2 1 0 4 27 1 1 28 5 1 0 29 6 1 0 7 30 1 1 31 9 1 0 10 32 1 1 33 11 1 0 12 34 1 6 35 14 1 0 36 14 1 0 37 15 1 0 38 17 1 0 39 19 1 0 40 20 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 24 1 0 45 24 1 0 M END > (113) 18S_3MS2_A_998 > (113) -956078.8954968895 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.1379 2.0527 -0.3442 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 0.8787 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 0.9072 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.2689 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -1.4556 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -1.4686 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -0.2981 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 -0.3448 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -1.4322 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -1.0915 -0.2207 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 0.6261 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.4641 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 0.7725 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 1.8497 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -0.2568 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -2.3765 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -2.3950 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.4175 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 1.6832 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 13 8 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 9 1 0 19 13 1 0 M CHG 2 10 1 12 -1 M END > (114) 1A7_4HXN_A_201 > (114) -611855.0185995763 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 1.7261 -1.2602 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -0.8068 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 0.3408 -0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9719 -0.0904 -1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 1.5099 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 1.1623 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 1.1243 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -0.2608 0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8241 -1.2690 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.2342 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 0.0887 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.4879 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -1.6704 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -0.4748 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 0.7353 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -0.5435 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 2.3122 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 1.8879 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 1.3926 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 1.8571 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -0.5082 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.4855 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 0.5272 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -1.2188 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -0.5372 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 3 15 1 6 16 4 1 0 17 5 1 0 18 5 1 0 19 7 1 0 20 7 1 0 8 21 1 1 22 9 1 0 23 10 1 0 24 10 1 0 25 11 1 0 M END > (115) 1AX_4HX2_A_305 > (115) -385016.4047241969 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.5164 0.2244 0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2266 1.0863 -0.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 1.0346 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 0.9952 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.8656 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -0.6230 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -1.6001 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -2.8277 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -3.0655 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 -2.0896 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 1.7598 -2.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -0.1870 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 2.4058 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 2.1171 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -1.3320 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.0958 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 0.1161 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -0.9427 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -2.3042 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 1.3556 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -0.3538 0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -2.1144 -1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 0.1221 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 2.4094 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 3.6732 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 0.3434 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 0.3256 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -3.5870 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -4.0185 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -2.2677 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 1.4123 -3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.2105 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 -0.6788 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -0.8442 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 0.7336 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 2.7078 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 2.8662 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 2.3751 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 2.2239 2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 0.6906 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 -0.8323 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -3.2771 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 4.4372 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7048 3.5746 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 3.9846 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 1 4 1 1 5 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 13 4 1 0 14 13 1 0 14 4 1 0 15 7 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 15 1 0 20 17 1 0 21 1 1 0 22 19 2 0 22 18 1 0 23 12 1 0 23 21 2 0 23 3 1 0 24 20 3 0 25 24 1 0 26 4 1 0 27 6 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 14 1 0 40 16 1 0 41 18 1 0 42 19 1 0 43 25 1 0 44 25 1 0 45 25 1 0 M END > (116) 1B1_4B1C_A_1504 > (116) -647546.2586605961 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 -1.2121 -0.8773 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -3.4773 0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -2.8823 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -1.4969 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -0.6814 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -2.6594 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -1.2553 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -0.7239 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -1.7970 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -2.9541 0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -1.6050 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -0.9776 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 0.3994 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 1.1258 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 0.4796 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -1.5939 -0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -2.9692 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 0.8541 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 2.2326 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 2.4599 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 3.2175 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 0.6886 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 1.5095 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 1.0584 -0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 2.9383 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 3.3574 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 3.6724 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -3.5347 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -1.7915 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -3.8752 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -2.6480 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 1.0134 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -3.1898 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 -3.5552 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 -3.2401 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 2.2943 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 2.6926 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 2.7634 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 4.2350 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 2.8680 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 3.2079 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 1.0968 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 3.1454 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 4.4284 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 2.8407 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 3.1096 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 4.7458 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.4539 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 3.3593 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 4 1 1 0 5 4 2 0 6 2 1 0 7 6 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 1 0 11 1 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 1 1 0 16 12 1 0 17 16 1 0 18 13 1 0 19 18 1 0 20 14 1 0 21 20 1 0 22 8 1 0 23 22 1 0 24 22 2 0 25 23 1 0 26 25 1 0 27 25 1 0 28 3 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 15 1 0 33 17 1 0 34 17 1 0 35 17 1 0 36 19 1 0 37 19 1 0 38 19 1 0 39 21 1 0 40 21 1 0 41 21 1 0 42 23 1 0 43 25 1 0 44 26 1 0 45 26 1 0 46 26 1 0 47 27 1 0 48 27 1 0 49 27 1 0 M END > (117) 1B4_4I0R_A_701 > (117) -789429.0502901474 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 0.2598 -3.7657 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -3.1188 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -1.7096 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 -0.9138 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -1.5506 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -2.9720 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.0863 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -2.2113 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -3.3377 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -1.1142 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 0.2902 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 1.2395 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.5122 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 2.6734 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 2.9735 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 3.1075 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -1.8772 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 -1.0448 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 0.2432 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 0.2164 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 3.4049 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 1.4245 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 2.6627 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 2.6290 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 1.4505 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -3.7125 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 -2.2538 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -4.2868 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 0.9230 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 2.4294 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 4.0374 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 2.6635 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 4.1741 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 2.5675 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 2.8878 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -1.3210 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 4.4761 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 3.2105 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 3.0851 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 1.3427 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 1.4881 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 2.6804 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 3.5551 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 3.5613 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 2.5264 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 1.2632 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.6705 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 6 1 0 10 3 1 0 11 7 1 0 12 11 1 0 13 11 2 0 14 12 1 0 15 14 1 0 16 14 1 0 17 10 1 0 18 17 2 0 19 18 1 0 20 19 1 0 20 10 2 0 21 14 1 0 22 19 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 2 1 0 27 8 1 0 28 9 1 0 29 12 1 0 30 15 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 35 16 1 0 36 18 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 M END > (118) 1B6_4I0T_A_701 > (118) -692599.8635633292 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 3.8458 -1.2637 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -0.8262 -0.7226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -1.5910 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -2.7003 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -3.3789 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -2.9876 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -3.5838 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -2.7958 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -1.3309 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -0.3456 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 0.9767 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 1.3682 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 0.3862 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -0.9363 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 2.8169 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 3.1879 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 3.0593 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 3.7141 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -1.9765 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 -1.2631 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 -0.1369 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.9016 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 1.7667 2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 1.2895 3.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 0.1481 2.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.5915 3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 0.8496 -0.6425 S 0 0 0 0 0 6 0 0 0 0 0 0 3.8641 1.4741 -0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 1.2522 -1.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3119 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -0.5254 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -2.2391 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -3.0117 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -4.1996 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -4.1926 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -2.8978 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -3.2264 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -0.6211 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 1.7087 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 0.6348 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -1.6751 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 3.0123 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 2.5950 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 4.2393 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 4.1093 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 2.4687 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 2.8213 -2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 3.6385 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9862 4.7532 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 3.4286 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -1.6946 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 2.6856 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -0.2291 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 -0.4203 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -1.6564 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 15 1 0 17 15 1 0 18 15 1 0 19 6 1 0 20 19 2 0 20 3 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 25 21 1 0 26 25 1 0 27 22 1 0 27 2 1 0 28 27 2 0 29 27 2 0 30 1 1 0 31 1 1 0 32 1 1 0 33 4 1 0 34 5 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 10 1 0 39 11 1 0 40 13 1 0 41 14 1 0 42 16 1 0 43 16 1 0 44 16 1 0 45 17 1 0 46 17 1 0 47 17 1 0 48 18 1 0 49 18 1 0 50 18 1 0 51 19 1 0 52 23 1 0 53 26 1 0 54 26 1 0 55 26 1 0 M END > (119) 1BR_4I4F_A_702 > (119) -1018156.1108077101 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 2.7584 -2.1831 -0.1948 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.0077 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 0.1302 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.0696 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 1.0865 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.9791 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 2.9185 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 2.4567 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.9577 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.8875 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 1.0140 2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.1167 2.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -1.7567 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -1.8978 0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -1.3564 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.9710 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -1.2342 -1.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -1.1466 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -0.5357 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -0.2336 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -0.5789 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -0.1685 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -0.3797 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -0.6980 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 -1.5549 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 0.2656 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 2.0273 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 0.9691 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 3.2415 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 1.5239 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 2.2922 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 3.1558 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 3.7882 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 2.4023 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 0.9561 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -2.1887 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -1.4446 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 -0.2543 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -1.6599 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -0.0654 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 0.2942 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.0947 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 6 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 3 1 0 13 1 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 19 1 0 23 22 2 0 23 16 1 0 24 2 1 0 25 2 1 0 26 5 1 0 27 5 1 0 28 5 1 0 29 8 1 0 30 8 1 0 31 8 1 0 32 10 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 14 1 0 37 18 1 0 38 21 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 23 1 0 M END > (120) 1C6_4O4P_A_502 > (120) -861490.5784867661 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -3.0693 1.7016 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 1.7902 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 0.5556 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -0.6830 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -0.7563 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -2.0869 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -2.2109 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -1.0743 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9989 0.2787 -0.1123 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4354 0.4664 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0656 1.4375 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.2984 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -0.0324 0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0034 -1.1527 -0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8346 -2.4210 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -1.9812 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.4402 -0.7409 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2677 -0.0457 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 0.6451 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 0.1918 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 1.5018 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 0.5832 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -0.2757 0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 2.0651 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 2.6103 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 1.6595 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 2.6733 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 1.8685 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 -1.5877 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -2.8870 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 -2.1932 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.1720 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -3.1737 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -1.1537 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 0.2797 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 1.4956 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 2.3787 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 2.1387 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 1.3494 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -1.0174 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 -3.2374 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -2.7526 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -2.4205 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.2833 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -0.1297 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -0.0748 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -0.9003 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 0.8536 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 1.6318 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 0.5376 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -0.1009 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 2.2073 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 1.2957 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 1.3988 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 10 19 1 1 20 17 1 0 21 20 1 0 22 3 2 0 23 20 2 0 24 21 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 8 34 1 1 9 35 1 6 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 14 40 1 6 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 17 45 1 6 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 24 1 0 M END > (121) 1CA_2AA7_A_201 > (121) -655572.3807945643 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -3.0689 -1.7017 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -1.7901 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -0.5558 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 0.6829 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 0.7563 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 2.0867 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 2.2111 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.0745 -0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9989 -0.2784 0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4352 -0.4665 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0655 -1.4373 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -1.2980 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 0.0326 -0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0033 1.1531 0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8347 2.4213 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 1.9814 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.4404 0.7415 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2677 0.0456 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -0.6454 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -0.1918 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -1.5025 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3705 -0.5834 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 0.2758 -0.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -2.0659 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.6103 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 -1.6596 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 -2.6735 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -1.8681 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 1.5877 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 2.8870 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 2.1925 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 2.1724 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 3.1739 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 1.1538 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -0.2793 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.4954 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -2.3785 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -2.1385 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -1.3484 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 1.0180 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 3.2378 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 2.7528 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 2.4207 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 2.2836 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 0.1297 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 0.0745 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 0.9004 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -0.8535 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 0.1000 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -1.6324 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 -0.5373 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -2.2075 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -1.2971 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 -1.3996 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 20 2 0 24 21 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 8 34 1 6 9 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 17 45 1 1 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 24 1 0 M END > (122) 1CA_2Q3Y_A_247 > (122) -655572.4787919961 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -3.0692 -1.7018 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -1.7901 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -0.5558 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 0.6829 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 0.7563 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 2.0869 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 2.2109 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 1.0744 -0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9989 -0.2786 0.1118 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4355 -0.4663 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0657 -1.4373 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -1.2984 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 0.0324 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0033 1.1527 0.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8347 2.4210 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 1.9811 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.4400 0.7410 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2678 0.0459 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -0.6446 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -0.1919 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -1.5021 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 -0.5836 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.2755 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -2.0648 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -2.6103 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 -1.6601 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -2.6735 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 -1.8681 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 1.5876 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 2.8870 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 2.1935 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 2.1718 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 3.1737 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.1540 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.2799 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -1.4950 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -2.3787 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -2.1387 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 -1.3494 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.0173 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 3.2374 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 2.7526 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 2.4203 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 2.2833 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 0.1294 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.9007 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -0.8532 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 0.0751 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 0.1015 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -1.6312 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 -0.5371 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -2.2077 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -1.2963 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -1.3985 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 20 2 0 24 21 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 8 34 1 6 9 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 17 45 1 1 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 24 1 0 M END > (123) 1CA_3RY9_B_250 > (123) -655572.642201309 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -3.6606 2.8243 -1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 2.6112 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 3.5367 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 1.2055 -0.4255 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7693 0.4515 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -0.9331 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 -1.1686 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.4389 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -3.4920 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -3.2670 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 -1.9949 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.3856 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 0.5717 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.5641 -1.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -1.3902 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -2.7644 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -0.7471 -2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.5042 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.1395 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.8757 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 2.1498 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 2.4136 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 1.4050 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 0.1367 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 0.7004 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 0.4275 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.0203 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -0.3504 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.6092 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -4.4860 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -4.0855 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.8228 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 3.0606 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -0.7800 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -3.4284 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -3.2007 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -2.6828 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.6195 -3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.2286 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.3764 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -2.0639 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -2.0521 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 2.9284 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 3.4058 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 1.6074 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -0.6487 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 4 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 15 1 0 19 18 1 0 20 19 2 0 20 13 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 4 25 1 6 26 5 1 0 27 5 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 3 1 0 34 14 1 0 35 16 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 21 1 0 44 22 1 0 45 23 1 0 46 24 1 0 M END > (124) 1CH_4I11_A_504 > (124) -650167.9053754028 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 4.4923 -0.7574 0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -0.6193 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -1.6484 0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -2.9719 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -1.4570 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -2.4905 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -2.2909 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 0.7419 -0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0906 0.9872 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 0.0372 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 0.9235 0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.2830 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.5032 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 3.1429 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 3.7840 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 2.7494 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -0.1420 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 0.0459 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.0260 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.8262 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 0.3095 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1061 -0.1013 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 -1.4690 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 -1.8931 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -2.8749 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -3.3740 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.6447 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -3.5275 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.4737 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.8733 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 2.0172 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -0.9942 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 0.1212 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 0.2788 -3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 2.9206 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 3.1603 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 1.5583 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 3.8622 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 2.3631 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 4.7210 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 3.9904 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 1.9070 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 3.1521 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 1.3101 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9584 0.5307 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9527 -2.1505 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -2.8376 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 12 1 0 17 11 1 0 17 5 2 0 18 17 1 0 19 18 2 0 19 7 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 24 20 1 0 25 4 1 0 26 4 1 0 27 4 1 0 28 6 1 0 8 29 1 1 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 10 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 14 1 0 40 15 1 0 41 15 1 0 42 16 1 0 43 16 1 0 44 21 1 0 45 22 1 0 46 23 1 0 47 24 1 0 M END > (125) 1D1_4I5P_A_401 > (125) -658578.9925362958 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -0.0459 2.5844 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.4899 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 1.6109 1.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 0.7803 2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 0.7939 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 1.7188 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 1.6789 0.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6864 2.8655 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 0.4427 -0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -0.6477 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -0.6429 0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.9083 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -2.7083 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -2.0014 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -1.0627 -1.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -0.4469 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 0.5926 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 1.2351 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.8644 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -0.1571 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -0.8224 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -1.9041 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -2.3547 1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -2.4300 0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 3.3254 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 3.1529 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 0.0754 2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 0.1041 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.6048 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 2.7798 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 2.8868 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 3.7965 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 0.2873 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -2.5099 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -1.6597 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -2.9206 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -3.6661 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 0.8718 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 2.0377 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 1.3821 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.4625 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -3.1774 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 24 14 1 0 25 1 1 0 26 2 1 0 27 4 1 0 28 5 1 0 7 29 1 1 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 17 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 24 1 0 M END > (126) 1DC_4L6Z_A_601 > (126) -669567.0002536704 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6000 1.1196 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 1.3723 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 0.3479 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -0.9316 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 -1.1873 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -0.1631 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -0.4367 -0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8092 -1.7053 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 0.6303 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 1.4425 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.9181 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 2.3721 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 0.5475 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -1.7361 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -2.1893 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -0.4556 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -1.7118 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 2.1815 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 3 0 11 1 1 0 12 2 1 0 13 3 1 0 14 4 1 0 15 5 1 0 7 16 1 6 17 8 1 0 18 10 1 0 M END > (127) 1DJ_4I7N_B_203 > (127) -265569.66444012977 $$$$ RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.5223 0.8171 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 0.4289 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 -0.9465 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -1.4603 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -0.7451 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 0.5547 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.4792 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -1.8795 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -1.7403 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.4569 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.6934 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 0.0203 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.3994 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 1.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -0.7624 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 -0.3157 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 2.3948 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 0.7971 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -1.6177 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -2.5262 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 2.4786 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.8594 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -2.6084 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 2.0998 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 2.7575 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -1.8565 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 1 1 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 12 1 0 15 14 2 0 16 15 1 0 16 13 1 0 17 14 1 0 18 17 2 0 19 2 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 15 1 0 27 16 1 0 28 17 1 0 M END > (128) 1DR_3JPV_A_313 > (128) -478730.8873315059 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 1.4805 -1.9567 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 -2.7093 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -1.9186 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -0.6092 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.6256 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 0.4651 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 1.5860 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 1.6223 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.5373 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -2.4532 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -1.4642 0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 -3.6329 0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -1.6966 0.7158 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9449 -1.6543 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -0.6595 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -2.8330 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -2.5339 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 2.8327 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 2.9291 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 3.8885 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 4.0736 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 3.3070 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 2.3617 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 2.1668 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -3.7726 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.2284 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 2.4992 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -0.5161 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -2.7034 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -0.6689 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -0.8321 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -0.7209 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 0.3430 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -3.6794 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -2.6545 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9584 -2.1467 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -3.1863 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 4.4782 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 4.8174 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 3.4486 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 1.7753 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 1.4351 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 1 1 0 11 10 1 0 12 10 2 0 13 11 1 0 14 13 1 0 15 13 1 0 16 14 1 0 17 16 1 0 17 14 1 0 18 8 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 2 1 0 26 3 1 0 27 7 1 0 28 11 1 0 13 29 1 1 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 23 1 0 42 24 1 0 M END > (129) 1DT_4I6Q_A_1202 > (129) -669524.217197438 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.6939 1.5390 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 1.3267 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 0.0229 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -1.0594 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -0.8464 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 0.4582 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 0.7430 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -0.1294 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -1.3333 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 0.5624 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 -0.1182 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -0.1133 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -0.2021 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -1.3515 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 0.7714 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 2.5484 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 2.1503 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -2.0601 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -1.6779 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 1.7299 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 1.6446 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.0436 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 0.5083 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 0.5168 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -1.0354 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 12 10 1 0 13 3 1 0 14 13 2 0 15 13 1 0 16 1 1 0 17 2 1 0 18 4 1 0 19 5 1 0 20 7 1 0 21 10 1 0 22 11 1 0 23 11 1 0 24 12 1 0 25 12 1 0 M CHG 2 13 1 15 -1 M END > (130) 1EB_4LVD_A_603 > (130) -453474.9844428234 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.0155 -1.7824 -2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -1.7601 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -1.7952 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1210 -0.5115 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.7215 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 1.3666 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 2.4845 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 2.9790 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 4.0781 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 2.3394 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.2221 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -1.9518 0.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -1.7668 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -1.7740 2.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -1.7161 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -1.5926 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9221 -0.2325 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -0.0975 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.5250 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 0.6112 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.0728 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -0.5502 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.6369 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -2.6547 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.5663 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -0.4970 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 0.9850 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 2.9959 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 4.3139 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 2.7163 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 0.7423 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -2.0557 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -1.6440 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -2.3850 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -0.1908 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 0.5661 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 0.9519 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 1.0999 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 0.1408 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -0.9686 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -1.1212 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 12 3 1 0 13 12 1 0 14 13 2 0 15 2 1 0 16 15 1 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 3 24 1 6 25 4 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 15 1 0 16 34 1 1 35 17 1 0 36 17 1 0 37 19 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 23 1 0 M END > (131) 1ED_4ICT_A_406 > (131) -648034.9842745997 $$$$ RDKit 3D 43 47 0 0 0 0 0 0 0 0999 V2000 3.6410 -0.1831 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.4727 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 1.6928 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 2.2707 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 1.6217 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 0.4038 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.6339 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 0.2590 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 1.1930 -0.4258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 0.6597 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.2321 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.6684 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -2.9538 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -3.2272 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -0.9519 -0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 0.5005 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1005 0.1338 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.0529 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 0.4128 -0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4826 1.9092 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 1.9675 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -0.2408 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -0.0017 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -1.4251 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -0.1062 1.8085 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 2.1704 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 3.2256 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 2.0679 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -0.1107 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -2.4007 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -3.7541 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -4.2446 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 0.8947 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8168 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 0.7371 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 -0.9520 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 2.5158 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 2.2413 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 2.3242 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 2.6093 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -1.3224 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 0.0125 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1483 0.2841 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 9 8 2 0 10 9 1 0 10 7 2 0 12 7 1 0 13 12 2 0 14 13 1 0 14 11 2 0 15 11 1 0 15 8 1 0 15 7 1 0 16 8 1 1 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 19 1 0 22 16 1 0 19 23 1 6 24 12 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 20 1 0 38 20 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 22 1 0 43 23 1 0 M END > (132) 1EO_4IJU_B_302 > (132) -721738.3761255369 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.6596 -1.6143 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -0.7301 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 0.0576 -0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 1.3923 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 2.1187 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 1.9821 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 1.3659 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.0836 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 1.1649 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 1.3246 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.1703 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 -1.0821 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -1.2599 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -2.6451 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -3.6020 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -2.7924 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -0.1023 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 0.0709 -0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 0.2729 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -0.6089 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 -0.4636 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5858 0.5651 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 1.4045 0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 1.2585 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -1.0050 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 -2.3024 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 -2.1916 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -1.3501 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -0.0303 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -0.4062 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 2.9923 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 3.0845 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 2.3045 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -1.9755 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.8462 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 -2.3424 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -2.2646 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 -1.3842 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 -1.1298 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6528 0.7280 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 1.9554 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 13 2 0 17 9 1 0 18 17 1 0 18 7 2 0 19 11 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 6 1 0 32 8 1 0 33 10 1 0 34 12 1 0 35 16 1 0 36 16 1 0 37 16 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 24 1 0 M END > (133) 1EU_3FV5_A_2 > (133) -679620.4280563239 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 3.2425 -0.8869 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -0.0182 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -0.4039 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -1.6982 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 -2.5562 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -2.1647 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 0.5595 0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 0.3590 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -1.0055 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -2.0595 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -2.1264 1.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -1.2478 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 -0.3906 -1.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -0.6567 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -0.4719 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 0.8663 -0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 1.4353 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 1.8913 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1206 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 3.3911 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 4.4372 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 4.2059 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 2.9343 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -3.1135 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -0.4044 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -1.4004 -1.5774 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 0.3900 -0.3898 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 0.3238 -2.2910 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 1.3217 -0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -2.8609 1.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.9785 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -3.5532 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -2.8451 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -2.2485 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 0.5717 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -1.6888 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 0.0217 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 -1.0416 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9765 -0.8712 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 1.6227 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 2.3835 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 0.7931 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 1.2990 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 3.5649 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 5.4302 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 5.0173 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 2.7546 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -4.1338 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -2.8916 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -3.0420 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 4 1 0 12 9 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 7 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 11 1 0 25 1 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 8 2 0 30 10 2 0 31 2 1 0 32 5 1 0 33 6 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 17 1 0 41 17 1 0 42 17 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 24 1 0 M END > (134) 1F6_4INB_A_201 > (134) -943011.7780442477 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -1.7916 1.3116 -2.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 0.8185 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 1.6683 -0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4553 2.8083 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 2.2835 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 1.9313 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 1.4478 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 1.0988 -1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.3096 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 0.8386 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 1.6511 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 2.1337 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.8941 1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.4289 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -0.9561 2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -0.4995 -1.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 -1.2279 -0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0544 -2.5591 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -2.3462 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -2.5285 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -2.3410 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -1.9617 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 -1.8100 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -1.7611 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -1.9533 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 2.1206 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.4764 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 3.3602 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 2.0358 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 1.1805 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 0.7005 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 1.5421 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 2.4113 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 1.4157 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.0566 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -1.4568 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -3.2214 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -3.0108 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -2.8429 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -2.4934 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -1.4601 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -1.4620 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -1.8085 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 5 1 0 13 3 1 0 14 13 1 0 15 14 2 0 16 2 1 0 17 16 1 0 17 14 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 25 19 1 0 3 26 1 6 27 4 1 0 28 4 1 0 29 6 1 0 30 8 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 16 1 0 17 36 1 6 37 18 1 0 38 18 1 0 39 20 1 0 40 21 1 0 41 23 1 0 42 24 1 0 43 25 1 0 M END > (135) 1G7_4IPW_A_406 > (135) -742506.7456318362 $$$$ RDKit 3D 65 71 0 0 0 0 0 0 0 0999 V2000 3.4593 1.0460 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 2.2810 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 2.3481 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 1.1888 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -0.0722 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -0.1114 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 0.9689 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 1.9857 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 -0.2630 -0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 1.2449 -1.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 0.0720 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9958 -1.0672 -1.9664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5345 -1.3395 -1.8972 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6609 -2.3635 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.9274 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -2.3485 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -3.8783 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -4.2620 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.6944 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 -2.7408 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 0.3958 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 0.8389 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 1.1934 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 1.1161 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 0.6840 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 0.3334 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 0.9055 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -0.2387 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -0.3308 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 0.7181 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.9244 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 2.0158 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 0.4262 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 1.3892 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -0.7304 1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 0.6556 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 0.2299 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 1.4648 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 3.2038 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 3.3053 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.0589 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 1.9856 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 2.9015 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -0.2241 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -0.8999 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 2.1358 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -0.1966 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -0.7501 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -1.8366 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -3.0459 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -2.1858 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -4.3096 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 -4.9993 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -3.9833 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -2.3098 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 1.5338 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 0.0083 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -1.0898 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.2480 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 2.7612 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 2.9343 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3960 0.2800 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 0.8867 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -0.7997 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 1.3461 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 7 1 1 0 8 7 1 0 9 7 1 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 5 1 0 14 12 1 0 15 14 1 0 16 15 2 0 16 13 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 11 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 22 1 0 28 27 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 33 30 1 0 34 33 1 0 34 7 1 0 35 33 2 0 36 25 1 0 37 36 1 0 38 24 1 0 39 2 1 0 40 3 1 0 41 6 1 0 42 8 1 0 43 8 1 0 44 9 1 0 45 9 1 0 46 10 1 0 11 47 1 1 12 48 1 6 13 49 1 6 50 14 1 0 51 14 1 0 52 17 1 0 53 18 1 0 54 19 1 0 55 20 1 0 56 23 1 0 57 26 1 0 58 28 1 0 59 29 1 0 60 31 1 0 61 32 1 0 62 37 1 0 63 37 1 0 64 37 1 0 65 38 1 0 M END > (136) 1GE_4ISH_H_301 > (136) -1044082.3985607496 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 -5.2806 -1.3052 -0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -1.5801 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 -0.6986 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 0.6644 -0.8526 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8122 1.6754 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 2.8849 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 3.8195 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 3.6036 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 2.3406 2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 1.3606 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 0.9249 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 -2.7994 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -2.6984 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -1.3693 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -3.6510 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -3.3312 0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -2.0597 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.9953 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.2989 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -1.7782 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -0.5218 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 0.5429 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.7691 -0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 2.8812 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -0.2632 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 0.3822 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 0.9931 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 0.3877 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.2336 0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -0.6381 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.3633 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 0.7347 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 4.7838 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 4.3961 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 2.1245 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 0.3720 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 0.6533 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 0.3365 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 1.9798 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 -3.6328 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -4.6808 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.1087 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -2.6014 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 3.7381 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 2.7849 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 3.0360 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 0.4339 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 2.0192 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 0.9968 -2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -1.0963 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -2.4385 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 -1.1208 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 4 1 0 12 2 1 0 13 12 1 0 14 13 2 0 14 3 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 19 2 0 23 22 1 0 24 23 1 0 25 21 1 0 26 25 2 0 27 26 1 0 28 26 1 0 29 28 1 0 30 25 1 0 30 29 2 0 31 30 1 0 4 32 1 6 33 7 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 15 1 0 42 19 1 0 43 20 1 0 44 24 1 0 45 24 1 0 46 24 1 0 47 27 1 0 48 27 1 0 49 27 1 0 50 31 1 0 51 31 1 0 52 31 1 0 M END > (137) 1GH_3ZYU_B_1171 > (137) -871924.3152249389 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 -5.2787 1.3088 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 1.5827 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 0.7005 0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -0.6621 0.8551 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8144 -1.6740 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -2.8833 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -3.8186 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -3.6038 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -2.3409 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -1.3601 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 -0.9224 2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8015 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.6996 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 1.3703 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 3.6515 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 3.3310 -0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 2.0592 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 0.9953 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.2994 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 1.7771 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 0.5203 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.5441 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 -1.7709 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -2.8825 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 0.2613 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 -0.3862 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -0.9992 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -0.3911 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 0.2324 -0.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 0.6380 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 1.3664 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -0.7314 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -4.7828 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -4.3968 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -2.1255 -3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -0.3716 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 -0.3339 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 -1.9773 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -0.6508 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 3.6353 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 4.6814 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -1.1090 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 2.6000 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -3.7398 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -2.7860 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -3.0368 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -0.4425 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -2.0261 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 -1.0012 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 1.1237 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 1.1026 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 2.4412 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 4 1 0 12 2 1 0 13 12 1 0 14 13 2 0 14 3 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 19 2 0 23 22 1 0 24 23 1 0 25 21 1 0 26 25 2 0 27 26 1 0 28 26 1 0 29 28 1 0 30 25 1 0 30 29 2 0 31 30 1 0 4 32 1 1 33 7 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 15 1 0 42 19 1 0 43 20 1 0 44 24 1 0 45 24 1 0 46 24 1 0 47 27 1 0 48 27 1 0 49 27 1 0 50 31 1 0 51 31 1 0 52 31 1 0 M END > (138) 1GH_4ALG_A_1146 > (138) -871924.3192764464 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 5.2786 -1.3097 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 -1.5835 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -0.7011 0.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 0.6611 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8157 1.6739 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 2.8824 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 3.8181 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 3.6044 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 2.3426 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 1.3614 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 0.9204 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8022 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.6999 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -1.3706 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -3.6519 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -3.3312 -0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -2.0593 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -0.9952 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 0.2997 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.7770 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -0.5198 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.5447 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 1.7718 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 2.8841 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.2609 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 0.3883 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 1.0046 2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 0.3919 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -0.2343 -0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -0.6400 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -1.3704 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 0.7298 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 4.7815 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 4.3978 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.1282 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.3736 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 0.3286 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 1.9745 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 0.6520 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -3.6359 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -4.6819 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 1.1095 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -2.6000 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 3.7418 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 2.7910 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 3.0353 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.4484 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 2.0307 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 1.0095 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -2.4448 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -1.1333 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -1.1025 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 4 1 0 12 2 1 0 13 12 1 0 14 13 2 0 14 3 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 19 2 0 23 22 1 0 24 23 1 0 25 21 1 0 26 25 2 0 27 26 1 0 28 26 1 0 29 28 1 0 30 29 2 0 30 25 1 0 31 30 1 0 4 32 1 1 33 7 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 15 1 0 42 19 1 0 43 20 1 0 44 24 1 0 45 24 1 0 46 24 1 0 47 27 1 0 48 27 1 0 49 27 1 0 50 31 1 0 51 31 1 0 52 31 1 0 M END > (139) 1GH_4PKL_A_201 > (139) -871922.4041678096 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.4814 -1.8969 0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -1.5812 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.3131 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -0.9667 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.8850 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -0.4729 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -1.1465 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.4150 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -2.7229 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -1.8052 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.5607 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.4324 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 1.5715 -0.5906 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.0294 -0.2675 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 0.7889 1.3911 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.2077 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.9245 0.7229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 0.7362 0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 1.8259 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 2.0292 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 2.1612 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 2.2813 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 2.2781 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 2.1684 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 2.0441 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -1.1828 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 -1.1295 -1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -1.5214 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 -2.0632 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 -1.3794 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -0.7660 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -3.1221 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -3.6899 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 -2.0925 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 2.7048 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 1.6260 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 2.1635 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 2.3727 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 2.3637 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 2.1698 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 1.9475 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -0.8844 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -1.7290 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 12 1 0 15 12 1 0 16 11 1 0 16 7 1 0 17 16 2 0 18 17 1 0 18 6 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 5 1 0 27 26 1 0 28 26 2 0 28 2 1 0 29 1 1 0 30 3 1 0 31 4 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 19 1 0 36 19 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 41 25 1 0 42 27 1 0 43 28 1 0 M END > (140) 1GJ_4IVW_A_601 > (140) -859497.9757728556 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -4.9901 -0.1664 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 -1.0592 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -2.4396 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -3.2760 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -2.7387 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -1.3656 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -0.5218 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 0.9524 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 1.6551 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 1.4929 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 2.7846 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 2.9296 0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.7725 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.8566 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 1.7464 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 2.7247 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 0.5886 -0.9973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 0.3769 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -0.5758 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.3782 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -1.6611 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -2.5413 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 -1.8971 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 0.5095 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 0.4446 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -0.7507 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 -2.8660 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -4.3471 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -3.3853 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -0.9379 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 3.5631 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 3.7449 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -0.1467 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -0.2072 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.3555 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -0.0114 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 0.5631 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.8899 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 -3.6086 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 23 19 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 20 1 0 38 21 1 0 39 22 1 0 M END > (141) 1GK_3MPT_A_361 > (141) -647243.4458591408 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -5.2807 -0.7094 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 -1.6378 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -1.2123 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 0.1336 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 1.0683 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 0.6300 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 0.5036 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.5621 -0.2844 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4799 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 1.5778 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 1.5893 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 0.2228 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 1.3140 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 1.1692 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -0.0908 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -1.1837 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.0499 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -0.3004 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5864 -1.0636 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -2.2667 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 2.5231 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -2.6865 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -1.9352 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 1.3313 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 2.3452 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 2.3578 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 2.2929 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 2.0302 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 -2.1520 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 0.5363 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -2.0172 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -2.5981 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -3.0784 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 -2.0579 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 2.9635 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 3.0593 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 2.6655 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 2 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 1 1 0 20 17 1 0 21 5 1 0 22 2 1 0 23 3 1 0 24 6 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 16 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 20 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 21 1 0 M END > (142) 1GV_4IWC_A_601 > (142) -781159.433276428 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 0.0384 0.3743 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 -1.5310 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 1.4647 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 2.6834 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 -0.9579 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.8095 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 1.7103 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 1.3077 -0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7998 -0.0247 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -2.1710 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -2.4601 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.4874 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 2.3774 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -0.3206 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 3.9908 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -0.6785 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -0.7547 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 0.2529 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -2.0223 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -2.7888 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -2.0219 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -2.5531 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -0.5645 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -1.7521 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 3.5368 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 -0.7350 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 1.8219 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 1.3486 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -2.8921 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -3.4072 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 2.3115 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 0.3949 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 4.6709 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -0.2094 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 1.0794 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 0.6390 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -1.8049 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.8181 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -3.4484 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 2 0 7 6 1 0 8 3 1 0 9 8 1 0 9 5 1 0 10 5 2 0 11 10 1 0 11 2 2 0 12 7 2 0 12 1 1 0 13 8 1 0 14 9 2 0 14 2 1 0 15 6 1 0 16 12 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 1 1 0 24 2 1 0 25 4 1 0 26 5 1 0 27 7 1 0 8 28 1 6 29 10 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 18 1 0 35 18 1 0 36 18 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (143) 1H2_4J0R_A_205 > (143) -613218.1210317716 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 0.0373 -0.3753 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 2.1663 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.4665 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -2.6852 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 0.3256 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -2.8104 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -1.7102 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -1.3110 -0.8577 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7999 0.0231 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 1.5380 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 2.4623 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.4874 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 -2.3793 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 0.9513 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -3.9917 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 0.6794 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 0.7571 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -0.2495 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 2.0249 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 2.7902 0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.0222 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 2.5520 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 0.5636 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 2.8837 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -3.5392 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -0.3864 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -1.8210 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -1.3560 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 1.7645 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 3.4111 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -2.3092 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.7231 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 -4.6725 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 0.2132 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -0.6336 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -1.0773 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 2.8171 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 1.8029 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 3.4470 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 2 0 7 6 1 0 8 3 1 0 9 8 1 0 9 5 1 0 10 5 2 0 11 10 1 0 11 2 2 0 12 7 2 0 12 1 1 0 13 8 1 0 14 9 2 0 14 2 1 0 15 6 1 0 16 12 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 1 1 0 24 2 1 0 25 4 1 0 26 5 1 0 27 7 1 0 8 28 1 6 29 10 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 18 1 0 35 18 1 0 36 18 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (144) 1H3_4J0S_A_205 > (144) -613216.600883951 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 2.5292 1.8872 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 1.7946 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 1.1483 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.5684 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 1.1801 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.8218 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -1.1300 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -1.0214 -1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.4469 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2141 0.1772 -1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 0.5605 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 0.7119 1.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -1.5046 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -0.7902 0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7976 0.2569 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 0.6338 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -0.6106 -1.2629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 2.4677 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 2.4377 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 1.2296 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 2.8054 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 1.8626 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 0.2705 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 2.0833 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -1.2284 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -0.5318 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.7476 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -2.0307 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 0.0554 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 0.7999 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 1.3931 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -1.8179 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 -0.2120 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 0.7580 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 1.0192 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -0.8967 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 9 1 0 11 1 1 0 12 4 1 0 12 3 1 0 13 4 2 0 14 4 1 0 15 14 1 0 15 5 1 0 16 5 2 0 17 16 1 0 17 14 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 2 1 0 22 3 1 0 23 3 1 0 24 5 1 0 9 25 1 1 26 10 1 0 27 10 1 0 28 6 1 0 29 11 1 0 30 11 1 0 31 12 1 0 14 32 1 6 33 15 1 0 34 15 1 0 35 16 1 0 36 17 1 0 M END > (145) 1J1_4J4H_A_902 > (145) -515263.4985534592 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -1.4428 -4.4641 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -3.3548 0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4224 -3.5619 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -2.0163 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -0.8261 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 0.1617 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -0.5159 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -1.8657 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 0.1773 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 1.4882 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 2.1221 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 1.5626 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 2.6661 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 3.8003 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 3.4755 -0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -0.6942 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5170 -0.0250 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 0.0974 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 0.8790 0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0572 0.1743 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 0.0517 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 0.9983 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 1.0802 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -4.3293 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -4.4264 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -5.4303 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -3.3694 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -3.7184 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.3467 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 2.6512 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 4.8238 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 4.1147 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -1.7081 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.9588 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -0.6325 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 0.6025 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -0.8987 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 1.8940 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 0.7336 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -0.8200 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -0.4945 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 1.0410 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 1 0 16 5 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 19 1 0 23 22 3 0 24 1 1 0 25 1 1 0 26 1 1 0 2 27 1 1 28 3 1 0 29 9 1 0 30 13 1 0 31 14 1 0 32 15 1 0 16 33 1 1 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 19 38 1 6 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 M END > (146) 1J5_4IVA_A_1201 > (146) -633132.3465190715 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 1.4439 -4.4641 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -3.3549 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4210 -3.5612 0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -2.0162 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -0.8263 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 0.1618 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -0.5153 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -1.8651 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 0.1784 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 1.4893 0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 2.1227 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 1.5628 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 2.6659 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 3.8004 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 3.4760 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -0.6946 -0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5175 -0.0263 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 0.0963 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 0.8783 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0566 0.1741 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 0.0520 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 0.9974 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 1.0794 -0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -4.4250 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -5.4306 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -4.3305 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -3.3705 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -3.7178 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -0.3454 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 2.6507 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 4.8237 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 4.1156 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.7086 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 0.9573 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.6345 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 0.6011 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -0.8998 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 1.8933 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 0.7337 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -0.8203 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -0.4935 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 1.0414 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 1 0 16 5 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 19 1 0 23 22 3 0 24 1 1 0 25 1 1 0 26 1 1 0 2 27 1 6 28 3 1 0 29 9 1 0 30 13 1 0 31 14 1 0 32 15 1 0 16 33 1 6 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 19 38 1 1 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 M END > (147) 1J5_4IVB_B_1201 > (147) -633132.9626638315 $$$$ RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 -4.5195 -0.6898 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 -1.2807 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 0.5738 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -2.6418 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -0.6148 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 1.2433 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -1.4071 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -3.7642 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -2.5302 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.6552 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.3383 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 1.0221 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 1.3716 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 2.0699 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 1.8312 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.0110 -1.0175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0322 -3.7097 -0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 2.5587 0.7203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 2.9679 0.6934 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 0.6305 -0.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 2.4957 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 -1.2126 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -2.2665 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3897 1.0370 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -2.7311 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.0864 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 2.2263 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -0.5054 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -4.7525 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -2.5388 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -0.1616 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 3.8520 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 0.1816 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 2 1 0 6 3 2 0 7 4 2 0 8 4 1 0 10 6 1 0 10 5 2 0 11 9 2 0 11 7 1 0 13 12 1 0 13 10 1 0 14 12 2 0 15 14 1 0 16 12 1 0 16 11 1 0 17 9 1 0 17 8 2 0 18 13 2 0 19 18 1 0 19 14 1 0 20 16 1 0 20 15 1 0 21 15 2 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 16 31 1 6 32 19 1 0 33 20 1 0 M END > (148) 1JR_4J93_A_202 > (148) -572160.1952517355 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -3.3099 -0.4413 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -0.8989 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 0.8634 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.0515 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 1.2509 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 1.7205 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 3.0382 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 3.3420 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 2.3225 0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 2.3257 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 1.2954 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 0.4575 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -0.4979 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -0.6262 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 0.2056 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 1.1592 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -2.3069 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -3.2480 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 -2.6084 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.3655 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -1.5937 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -1.7804 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -1.4012 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 1.2127 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -0.4087 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 4.3112 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 2.1242 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 3.3288 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.5525 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 0.1225 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.7952 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -2.2786 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -2.6832 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -4.2062 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -3.4315 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 -2.3332 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -3.3099 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -1.6739 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 -0.8183 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -2.0661 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 -0.8826 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.5925 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -1.1945 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -2.4415 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -1.2695 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 4 1 0 6 5 2 0 6 3 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 2 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 1 1 0 21 14 1 0 22 21 1 0 23 13 1 0 24 3 1 0 25 4 1 0 26 8 1 0 27 10 1 0 28 10 1 0 29 12 1 0 30 15 1 0 31 16 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 22 1 0 43 23 1 0 44 23 1 0 45 23 1 0 M END > (149) 1JT_4J3F_F_301 > (149) -602903.4936976716 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 -5.2208 -2.7342 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 -4.0008 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -1.6606 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 -0.4389 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 0.7402 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.6574 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 2.0386 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 1.9434 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 0.7078 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -0.1582 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.6345 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 1.9090 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 0.4304 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 -1.5499 -1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 3.0447 -0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 0.3178 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 1.3959 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 1.2626 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 2.4345 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.0223 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 0.4936 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 -0.2880 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0919 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -2.4467 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.9269 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -0.5271 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -1.7069 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 -4.2862 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 -4.0294 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4868 -4.6985 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1146 -0.4646 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 2.4669 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 1.4571 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7964 1.7103 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 3.0946 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 -1.9315 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 2.3558 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 2.9982 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 2.1004 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 3.1110 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 0.5177 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 1.5145 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 -0.3844 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 0.2519 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -2.5887 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -3.2212 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -2.5591 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -1.7658 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -2.6187 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 4 1 0 8 7 1 0 8 5 1 0 9 5 2 0 12 9 1 0 12 6 1 0 13 11 2 0 13 6 1 0 15 12 2 0 16 13 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 10 1 0 21 10 1 0 22 21 1 0 22 14 1 0 23 20 1 0 24 23 1 0 25 23 2 0 25 16 1 0 26 11 1 0 26 9 1 0 27 26 2 0 27 3 1 0 28 2 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 14 1 0 37 17 1 0 38 19 1 0 39 19 1 0 40 19 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 22 1 0 45 24 1 0 46 24 1 0 47 24 1 0 48 25 1 0 49 27 1 0 M END > (150) 1K0_4MR6_A_505 > (150) -791841.9348061165 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 5.5301 -0.3683 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 0.7511 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 1.7912 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -0.2712 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.9061 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.4521 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.7966 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -2.3806 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -1.5194 -0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -1.8674 -0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4322 1.8995 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -1.5770 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 3.1765 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -0.8516 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 -0.4782 -0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2721 1.0448 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.0416 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 0.7209 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 1.9459 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -0.3870 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -0.2925 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -1.2791 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 0.5255 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 1.6673 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 1.3799 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -3.4438 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -2.9417 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -1.9535 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 3.9510 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 3.2360 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 -0.5175 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 -0.9518 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 1.2981 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 1.3418 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 -1.6515 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -0.2268 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -1.3048 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 -1.1512 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 0.6520 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 10 9 1 0 12 10 1 0 14 12 2 0 15 14 1 0 16 15 1 0 16 3 1 0 17 15 1 0 17 10 1 0 18 11 1 0 18 6 2 0 18 2 1 0 19 13 1 0 19 11 2 0 19 5 1 0 20 2 1 0 20 1 1 0 21 20 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 8 1 0 10 27 1 6 28 12 1 0 29 13 1 0 30 13 1 0 31 14 1 0 15 32 1 6 33 16 1 0 34 16 1 0 35 17 1 0 36 17 1 0 37 20 1 0 38 21 1 0 39 21 1 0 M END > (151) 1KX_3VRI_A_301 > (151) -595328.9245584114 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 -4.2203 0.8711 0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 2.9313 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 3.6132 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 3.0307 -2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -1.4258 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 -0.6474 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -0.3899 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 3.2059 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -1.5258 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 0.7309 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -2.2988 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -3.2344 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -0.8930 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -0.4460 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 -1.2212 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -1.5223 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -2.1195 2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -2.5229 -0.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 -1.5267 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -0.5149 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.3132 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 0.2444 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 1.3233 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 2.7721 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.4485 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 0.8400 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.2421 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -0.1560 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 0.3581 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 0.9370 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5703 0.2190 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 2.3045 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 3.9684 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 2.6350 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 4.6703 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 3.4342 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 3.3444 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 2.0075 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 3.6966 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 3.2541 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -2.2726 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -1.0895 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7326 -0.6044 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 4.2544 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 2.6133 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -2.4660 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 1.5649 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 -2.1591 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 -0.6452 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5672 -2.1624 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8803 -0.5885 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -2.7630 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -3.4787 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -0.9744 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -2.0178 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.7685 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 0.4449 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 0.8094 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 2.0048 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 8 4 1 0 9 5 2 0 12 11 2 0 13 11 1 0 14 13 1 0 14 1 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 11 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 13 2 0 23 22 1 0 23 1 2 0 24 23 1 0 24 8 1 0 24 3 1 0 24 2 1 0 25 20 1 0 25 10 2 0 25 9 1 0 26 10 1 0 27 26 2 0 27 5 1 0 28 27 1 0 28 6 1 0 29 28 1 0 30 29 1 0 31 29 2 0 31 7 1 0 32 2 1 0 33 2 1 0 34 2 1 0 35 3 1 0 36 3 1 0 37 3 1 0 38 4 1 0 39 4 1 0 40 4 1 0 41 5 1 0 42 6 1 0 43 7 1 0 44 8 1 0 45 8 1 0 46 9 1 0 47 10 1 0 48 15 1 0 49 15 1 0 50 16 1 0 51 16 1 0 52 17 1 0 53 18 1 0 54 19 1 0 55 19 1 0 56 26 1 0 57 30 1 0 58 30 1 0 59 30 1 0 M END > (152) 1L6_4JIB_C_1003 > (152) -861713.8142443412 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -1.6593 -1.5632 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 0.8424 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -1.3685 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 0.2099 3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -0.4005 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 1.4880 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.1521 -2.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.5530 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 2.2921 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 2.6064 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 3.4687 1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.2530 0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 1.5770 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.1838 -1.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 1.2764 -0.7587 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 1.6129 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 0.7057 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 -0.6514 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -0.4510 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -1.3357 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -1.6976 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -2.2785 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.6203 2.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 0.3093 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.2292 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -1.9937 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -1.8286 -1.5005 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -3.3267 -0.3304 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 -1.6518 -1.0958 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -1.1272 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 0.7080 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 1.6427 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 0.7735 3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -0.3099 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 2.0842 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 2.0688 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 0.5828 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 0.5925 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 3.3545 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 4.5081 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 3.2181 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 2.6681 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.4817 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.1620 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 0.5593 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 -1.3002 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.3198 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -0.3710 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -3.1092 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -2.6838 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -0.7063 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 0.9441 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 13 2 0 14 8 1 0 15 13 1 0 15 2 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 2 1 0 20 18 1 0 20 1 1 0 21 20 2 0 22 3 1 0 22 1 1 0 23 4 2 0 23 3 1 0 24 5 2 0 24 4 1 0 25 5 1 0 25 3 2 0 26 25 1 0 27 26 1 0 28 26 1 0 29 26 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 6 1 0 37 6 1 0 38 7 1 0 39 11 1 0 40 11 1 0 41 11 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 17 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 22 1 0 50 22 1 0 51 23 1 0 52 24 1 0 M END > (153) 1LF_4JNC_A_601 > (153) -904980.1081903868 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 2.3917 1.9697 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 3.3148 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -0.0960 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -1.9969 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -1.2986 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -1.9787 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 1.7277 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 2.7696 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 1.6826 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 2.5788 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.4697 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 1.1506 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 3.0176 0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -1.0495 1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 -1.9285 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -2.3439 -0.4165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -2.5148 -0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -2.1620 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -1.5566 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -1.5433 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -0.5845 0.0505 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.5786 -0.9099 -1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 -0.9601 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 1.0560 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 2.0100 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 1.9611 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 1.7741 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 4.1800 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 0.1253 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -0.5620 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -2.2503 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -2.1605 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 2.6748 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 1.0925 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 3.7342 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 2.9567 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 1.0174 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 2.6276 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 2.8584 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 0.8533 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -0.7189 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -3.0435 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -1.4239 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -1.3857 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 2.5942 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 1.0690 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 2.5084 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 1.0151 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 0 11 10 2 0 12 11 1 0 12 3 1 0 12 1 2 0 13 2 2 0 13 1 1 0 14 3 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 18 6 1 0 18 4 2 0 19 5 2 0 19 4 1 0 20 6 2 0 20 5 1 0 21 5 1 0 22 21 2 0 23 21 2 0 24 21 1 0 24 9 1 0 24 7 1 0 25 8 1 0 25 7 1 0 26 9 1 0 26 8 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 14 1 0 42 17 1 0 43 19 1 0 44 20 1 0 45 25 1 0 46 25 1 0 47 26 1 0 48 26 1 0 M END > (154) 1LS_4JR5_A_601 > (154) -1170849.7092310514 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 0.4943 -1.5906 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.0586 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -0.2037 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 1.3341 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 1.7446 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 2.4712 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 1.0114 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 0.2179 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 0.6613 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 1.6808 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 0.5847 2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 -0.7065 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 -1.7264 0.5403 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -0.7648 -1.2065 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1764 -1.0262 0.5347 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 2.1140 -0.7055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 0.5688 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -0.2351 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -2.6182 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 0.5186 -0.3699 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -2.0285 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -1.2505 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 0.9359 -0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -0.5077 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2059 0.4886 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4632 1.3826 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 2.2151 1.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 -0.3521 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2495 -1.5763 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7429 -1.8293 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 2.0685 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 3.3870 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -0.6494 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5114 1.4265 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 1.7033 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 2.6681 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 0.3307 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 1.5514 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -0.1649 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -2.7543 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -3.5661 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -2.3360 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -2.2016 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 1.1307 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 2.1475 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 2.8122 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4222 -0.6309 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3476 0.1858 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8219 -2.4373 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5522 -1.3217 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 -2.2720 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 -2.4885 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 9 1 0 13 12 1 0 14 12 1 0 15 12 1 0 16 7 2 0 16 6 1 0 17 8 2 0 17 5 1 0 18 17 1 0 18 1 2 0 19 1 1 0 20 18 1 0 20 2 1 0 21 2 2 0 21 1 1 0 22 3 1 0 22 2 1 0 23 3 2 0 24 3 1 0 25 24 1 0 26 25 1 0 26 4 2 0 27 26 1 0 28 25 1 0 29 28 1 0 30 29 1 0 30 24 1 0 31 5 1 0 32 6 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 19 1 0 41 19 1 0 42 19 1 0 43 22 1 0 25 44 1 6 45 27 1 0 46 27 1 0 47 28 1 0 48 28 1 0 49 29 1 0 50 29 1 0 51 30 1 0 52 30 1 0 M END > (155) 1LT_4JPS_A_1102 > (155) -1167386.696343509 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 1.2244 1.4698 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 2.7671 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 2.9955 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 1.9376 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.6387 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 0.4225 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 2.2560 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 1.1963 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -0.0123 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -0.5247 0.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6032 -1.4186 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -2.6220 0.7706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -2.5257 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -1.3873 -1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 1.2054 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -3.7831 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -3.6177 -1.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 0.0880 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 -0.1729 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 0.6863 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.7996 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 2.0572 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -1.1620 2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 1.7677 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 0.8301 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -1.3239 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -2.2674 -1.4862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 3.5986 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 3.9938 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -0.5869 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.8155 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.2758 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 -3.5177 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -4.6216 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -4.0666 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -3.4234 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -4.3092 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 -0.5762 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 0.4747 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 2.4698 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 2.9179 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 2.0654 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 2.6434 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 1.0261 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 0.3674 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 0.1270 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.7273 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 1 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 15 1 1 0 16 12 1 0 17 13 1 0 18 15 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 15 1 0 23 11 2 0 24 8 1 0 25 8 1 0 26 19 1 0 27 26 3 0 28 2 1 0 29 3 1 0 30 6 1 0 31 9 1 0 32 9 1 0 33 16 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 20 1 0 40 21 1 0 41 22 1 0 42 24 1 0 43 24 1 0 44 24 1 0 45 25 1 0 46 25 1 0 47 25 1 0 M END > (156) 1M6_4JPC_A_502 > (156) -742093.6074197189 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.7446 -1.0854 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -2.4484 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 -2.8881 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -1.9991 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -0.6356 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -0.1944 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -2.5181 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -1.5657 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -0.1919 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 0.4009 -0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1187 -0.5941 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 1.4354 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 2.6110 -0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 2.3636 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.1617 1.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 1.2915 -2.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 3.8556 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 3.3540 1.7311 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -1.1635 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 -0.7208 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 0.3114 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 0.9381 0.9586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.4847 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -2.0681 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -1.4871 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -3.1610 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -3.9482 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 0.8658 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -3.5004 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -2.6524 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 0.5128 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 -0.2792 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 4.6045 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 4.2318 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 3.6557 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 3.1315 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 4.3007 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -1.9924 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 0.6785 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 0.9895 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 -3.0624 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -1.4034 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -2.1167 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -1.0945 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 -0.8255 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -2.4733 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 6 10 5 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 15 10 1 0 16 12 2 0 17 13 1 0 18 14 1 0 19 11 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 11 1 0 24 8 1 0 25 8 1 0 26 2 1 0 27 3 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 9 1 0 32 9 1 0 33 17 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 21 1 0 40 23 1 0 41 24 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (157) 1M7_4JPE_A_502 > (157) -681763.619589264 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.6874 -1.2111 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -2.3138 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -2.2370 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -1.1033 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -0.0172 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -0.0500 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 1.1343 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 3.7684 -0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 3.0614 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 1.8426 0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 1.2697 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 1.9937 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 1.4736 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 0.2353 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.4967 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 0.0085 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 3.3187 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 3.9693 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -2.5998 1.0305 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -0.4142 0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 0.2089 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 1.5221 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 2.0824 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 1.3635 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -0.0206 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 -0.6172 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -2.1048 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 -3.2940 -1.8266 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -2.7568 -0.2717 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 -2.4896 -1.1016 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -1.2692 2.3344 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -3.2005 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -1.0790 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 0.8711 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 0.8068 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 1.8354 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 3.4682 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 2.0689 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -1.4694 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5844 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 3.1615 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 1.8618 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 -0.6306 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 9 8 2 0 10 9 1 0 10 7 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 12 1 0 17 8 1 0 18 17 2 0 20 14 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 21 1 0 26 25 2 0 27 26 1 0 27 19 1 0 28 3 1 0 29 27 1 0 30 27 1 0 31 1 1 0 32 2 1 0 33 4 1 0 34 5 1 0 35 7 1 0 36 7 1 0 37 9 1 0 38 13 1 0 39 15 1 0 40 16 1 0 41 23 1 0 42 24 1 0 43 25 1 0 M END > (158) 1MB_4JJU_A_3002 > (158) -1018132.8012195249 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6453 -0.6215 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 0.7071 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 1.4655 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 0.6372 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -0.7063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.7716 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -1.5339 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.2495 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 0.8754 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -0.0897 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 0.9664 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -1.4448 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 1.1739 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 2.4715 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -2.4091 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 1.8651 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 -1.0490 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 2 0 12 1 1 0 13 2 1 0 14 3 1 0 15 7 1 0 16 9 1 0 17 10 1 0 M END > (159) 1MJ_4JN0_A_302 > (159) -309691.20227260987 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -0.0923 -3.9842 -0.9529 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.8905 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.7252 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -2.0058 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -0.6574 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 0.1385 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -0.0745 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -0.9351 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -0.4225 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.2897 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 2.0801 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 1.5162 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 2.2983 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 1.8450 0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 3.9932 -0.4829 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 3.9875 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 2.7644 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 2.3780 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 1.2471 -0.6555 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -0.2846 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -0.3253 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -1.2789 -0.9565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -2.4703 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -3.5100 -1.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.6350 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -1.5036 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.5096 2.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -3.0801 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -2.0281 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -2.2761 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 -3.7161 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -0.2584 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 -1.2789 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5805 0.3112 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 0.0331 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 1.7510 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 3.1397 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 4.8696 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 1.8115 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 3.2414 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -4.3181 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -3.2647 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -3.5897 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -2.3872 3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.6914 3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 2 0 17 14 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 21 1 0 27 26 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 6 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 27 1 0 45 27 1 0 M END > (160) 1NM_4JLJ_A_301 > (160) -1242489.2487846138 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -3.2053 -2.4307 -0.3558 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -2.6739 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 -1.6548 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -0.4213 1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 0.3067 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 0.6473 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 0.7505 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 0.4078 -0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 0.8597 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 1.5089 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 1.8278 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 1.4042 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 1.6598 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 1.1835 1.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 2.5959 -0.8992 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 2.2614 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 2.7482 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.9879 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 1.4911 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 0.9296 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -0.0788 1.4522 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -1.1549 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -1.1840 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -1.8246 -0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -2.6175 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -3.2669 -2.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 -2.7101 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -1.9529 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -1.9814 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 -2.6156 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -3.6860 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -2.0245 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 -1.5234 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.3308 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 1.9525 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 0.4584 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2014 0.4861 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 1.8597 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 2.4085 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 2.6143 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 3.8143 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.9287 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 2.1045 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.3703 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.2921 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 1.7060 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -4.0552 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -3.2670 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -3.3325 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -2.2922 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -1.2315 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 16 2 0 19 14 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 25 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 6 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 11 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 18 1 0 45 20 1 0 46 20 1 0 47 26 1 0 48 26 1 0 49 27 1 0 50 29 1 0 51 29 1 0 M END > (161) 1NN_4JLM_A_301 > (161) -1291864.8345164775 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 1.3741 -4.2078 0.2229 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -3.0400 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -2.4143 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -1.4233 0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.1842 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 0.2744 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 0.6695 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 0.1281 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 0.9251 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 1.9561 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 2.4081 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 1.5800 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.0293 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.4083 0.8049 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 3.5323 -0.5819 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 3.2157 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 4.1135 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 2.0458 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 1.4386 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 0.5747 0.1472 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -0.8799 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -1.5690 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -1.1737 0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -2.2789 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 -2.5320 1.7091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -3.0865 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -2.6834 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -3.3629 -2.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -2.3889 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -3.2999 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -3.1847 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -2.0365 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.3406 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 1.8131 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 0.2968 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2695 1.2329 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 2.6208 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 3.4135 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 4.6151 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 4.8689 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 3.5310 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 2.1873 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 0.6828 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -3.4678 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -2.0173 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -3.9802 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -4.3114 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 -3.0917 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 16 2 0 18 14 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 23 2 0 25 24 1 0 26 24 1 0 27 26 2 0 27 22 1 0 28 27 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 6 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 17 1 0 40 17 1 0 41 17 1 0 42 19 1 0 43 19 1 0 44 25 1 0 45 25 1 0 46 26 1 0 47 28 1 0 48 28 1 0 M END > (162) 1NO_4JLK_B_402 > (162) -1267179.7685422746 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 1.4908 -2.2466 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -2.2536 -1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -1.0327 -2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 -3.5484 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -2.2026 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 -2.1270 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -2.2458 -0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -2.3838 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -1.3639 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 0.1209 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 0.3500 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 1.8249 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 0.7144 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 2.1906 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 2.2853 0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 2.2618 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 2.8140 -1.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 2.8655 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 2.3741 -2.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 1.7492 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 0.9845 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.6977 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 0.7137 1.4244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 0.3407 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 -0.6859 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -0.5687 1.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -1.7570 1.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -1.3222 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -3.0773 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -2.3323 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -0.1113 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.0275 -3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -1.0362 -2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -3.6395 -3.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 -4.4128 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -3.5688 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -2.3412 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -2.3079 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 -3.3871 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -1.6066 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 -1.5120 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 0.6661 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.2375 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.0439 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 1.9913 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 2.4363 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.6225 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 0.1770 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 2.7692 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 2.6121 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 3.3515 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.8871 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -2.5301 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -1.8946 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 14 1 0 15 12 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 20 1 0 22 16 1 0 23 22 2 0 24 23 1 0 24 21 1 0 25 24 2 0 26 25 1 0 27 25 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 36 4 1 0 37 7 1 0 38 8 1 0 39 8 1 0 40 9 1 0 41 9 1 0 42 10 1 0 43 11 1 0 44 11 1 0 45 12 1 0 46 12 1 0 47 13 1 0 48 13 1 0 49 14 1 0 50 14 1 0 51 18 1 0 52 21 1 0 53 27 1 0 54 27 1 0 M CHG 2 23 1 26 -1 M END > (163) 1NR_4JT8_A_402 > (163) -981189.8666938749 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 0.1102 -3.1702 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -2.1075 -0.7865 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7500 -2.7494 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -2.1494 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -1.5126 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -0.1430 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -0.2049 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 1.1958 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 2.1067 0.9489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 2.2231 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 1.6048 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 1.8382 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.0642 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 0.2492 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 -0.7444 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -1.8459 1.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -0.5752 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 0.4360 1.2785 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.6703 -1.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 3.2154 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 3.0252 -0.9801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 2.2689 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 0.9212 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -2.3489 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -0.7717 -1.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -3.0801 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -2.8268 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -4.1825 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -3.0957 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -2.9342 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -1.4125 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 -2.2152 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -1.3985 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 0.1680 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -0.5788 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.8718 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 1.1707 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 1.5889 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.1025 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -2.5955 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.0662 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 3.8894 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 3.0218 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 2.6081 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 1.0159 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 0.6403 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 2 0 18 14 1 0 18 11 1 0 19 12 1 0 20 19 2 0 21 20 1 0 21 10 2 0 22 9 1 0 23 22 1 0 23 6 1 0 24 2 2 0 25 2 2 0 26 1 1 0 27 1 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 6 1 0 35 7 1 0 36 7 1 0 37 8 1 0 38 8 1 0 39 13 1 0 40 16 1 0 41 16 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 23 1 0 46 23 1 0 M END > (164) 1NS_4JT9_A_402 > (164) -1180321.4833938929 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -1.7627 -2.2840 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -1.8598 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -1.3051 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -1.1879 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -1.6023 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -2.1445 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -2.5890 -0.8619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -2.5010 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -3.4793 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -1.2527 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -1.0307 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 0.2278 0.5897 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 0.8964 0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 0.0465 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 0.4615 -0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 1.7899 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 2.7000 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.2928 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 3.0232 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.2220 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 1.3120 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 1.4404 -1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 1.1519 -0.5734 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 2.1693 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 2.0805 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -0.8328 1.7168 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -2.7391 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -2.0036 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -0.7925 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 -1.5381 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -3.2779 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -1.7786 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 3.7589 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 3.2647 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 0.2871 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 1.5530 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 0.7301 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 2.4510 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 0.2228 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 1.0904 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 1.9688 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 3.1543 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 2.8542 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 1.1148 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 10 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 16 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 3 1 0 27 1 1 0 28 2 1 0 29 4 1 0 30 5 1 0 31 7 1 0 32 11 1 0 33 17 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 25 1 0 M CHG 2 19 -1 23 1 M END > (165) 1OA_4K0Y_A_401 > (165) -766577.1562849813 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 2.3070 -2.1172 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -3.2747 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -3.5964 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -2.7503 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -1.5955 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -1.2704 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 0.0200 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 1.1406 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 2.2289 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 3.2977 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 3.0556 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 1.9512 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 1.0060 0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 2.0311 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 3.2550 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 3.8454 -1.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 0.9816 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 0.0026 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.1956 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 0.4004 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 0.8671 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 0.1302 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 -1.0800 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -1.5635 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -0.8215 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2173 -1.8042 0.3297 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 4.2823 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -4.7827 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -5.7448 -1.8199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -1.8803 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -3.9310 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -3.0044 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 -0.9369 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 0.2333 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -0.0537 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 2.3496 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 0.2082 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 3.7224 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 2.0524 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 1.8141 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0954 0.4813 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -2.5111 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 -1.1833 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 12 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 23 1 0 27 10 2 0 28 3 1 0 29 28 3 0 30 1 1 0 31 2 1 0 32 4 1 0 33 5 1 0 34 7 1 0 35 7 1 0 36 9 1 0 37 13 1 0 38 15 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 24 1 0 43 25 1 0 M END > (166) 1OB_4K18_A_402 > (166) -836876.9397780641 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -0.2232 -5.8816 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -4.5914 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -4.2268 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -2.9309 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -1.9714 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -2.3441 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -3.6413 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.5558 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 0.1964 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 1.2346 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 1.9603 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 1.6802 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 2.4307 0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2269 3.3375 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 1.9375 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 0.6301 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -0.0875 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 0.1821 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -0.0138 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 0.6220 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 1.4905 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 2.0949 0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 2.0595 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 3.1803 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 1.6866 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 1.0430 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -5.9919 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 -4.9722 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.6551 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.6160 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -3.9180 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.6188 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.4830 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 2.7502 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0747 3.8400 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 4.1032 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 2.8259 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 2.6247 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 0.9426 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 1.8870 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 0.3598 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -0.8905 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.6797 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 0.4343 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 2.5847 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 1.0274 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 2.5275 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 4.0092 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 2.8243 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 3.5611 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 2.3484 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 1.2229 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 5 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 1 0 16 12 1 0 17 16 2 0 17 9 1 0 18 8 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 22 1 0 25 21 1 0 26 25 2 0 26 18 1 0 27 1 1 0 28 3 1 0 29 4 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 10 1 0 34 11 1 0 35 14 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 19 1 0 44 20 1 0 45 23 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 24 1 0 51 25 1 0 52 26 1 0 M END > (167) 1OM_4K3H_D_201 > (167) -676182.9020625517 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -2.7674 1.8502 0.9975 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 0.9019 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 0.2608 1.0029 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 1.5301 -0.7204 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 -0.0488 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.3107 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -0.6067 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.4811 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -1.7512 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -1.1415 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -1.3334 0.9530 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3031 -2.6995 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -3.7848 0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -0.3403 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 0.9974 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 1.9416 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -0.7314 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 0.2036 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 1.5279 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 2.4423 -0.6320 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -0.3629 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -1.9421 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -2.4243 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.0968 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 1.2996 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 2.9833 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -1.7695 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -0.0837 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 3 0 14 11 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 19 1 0 21 7 1 0 22 8 1 0 23 9 1 0 11 24 1 1 25 15 1 0 26 16 1 0 27 17 1 0 28 18 1 0 M END > (168) 1OQ_4K2G_B_810 > (168) -657558.2684791508 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 4.4971 -1.2480 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -1.0347 1.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4570 -2.2244 0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -2.3741 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -3.5510 -0.3333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -3.7160 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -2.8580 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -1.6690 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -1.3890 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -0.6915 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 0.6323 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 1.3828 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.6273 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 3.1996 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 2.4147 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 1.1466 0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.2466 -0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -0.8709 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -2.0266 -0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 0.1925 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 1.4216 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 2.5491 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 2.4289 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 3.5241 -1.9553 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 1.2208 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.1050 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -2.1119 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -1.4061 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -0.3721 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -0.8642 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -2.9925 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -4.6715 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -0.4371 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 3.2075 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 4.2268 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 2.7505 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -2.0403 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -2.7439 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.4966 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 3.5087 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 1.1632 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -0.8473 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 11 1 0 17 16 1 0 18 17 2 0 18 10 1 0 19 18 1 0 20 2 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 20 1 0 27 1 1 0 28 1 1 0 29 1 1 0 2 30 1 1 31 3 1 0 32 6 1 0 33 9 1 0 34 13 1 0 35 14 1 0 36 15 1 0 37 19 1 0 38 19 1 0 39 21 1 0 40 22 1 0 41 25 1 0 42 26 1 0 M END > (169) 1P6_3IOK_A_1201 > (169) -740143.6679509804 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.5007 0.5941 0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 1.0685 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 0.2668 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.6889 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -1.5320 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -1.0617 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 1.4195 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 1.5316 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 1.3263 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.3439 0.1270 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.3944 -1.2173 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -0.6315 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -0.1970 1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 2.1059 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 0.6796 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 -1.0299 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -2.5565 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -1.7091 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 2.4009 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 0.8974 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 0.7480 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 2.5010 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 1.3161 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 2.0389 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (170) 1PS_2GA4_D_705 > (170) -621545.6600613693 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.5010 0.5936 -0.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -0.6896 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -1.5322 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 1.0688 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 0.2677 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -1.0611 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 1.4184 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 1.5309 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 1.3268 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 -0.3437 -0.1269 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.4890 -0.1967 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -0.6319 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -1.2169 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 -1.0308 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -2.5569 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 2.1064 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 0.6811 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -1.7081 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 0.8959 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 2.3999 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 2.4999 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.7467 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 2.0392 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 1.3178 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (171) 1PS_2RFQ_D_392 > (171) -621544.4474263303 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.5009 -0.5937 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -1.0687 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -0.2674 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 0.6896 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 1.5324 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 1.0615 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 -1.4188 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -1.5315 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -1.3267 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 0.3437 0.1268 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.3938 1.2168 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 0.1970 1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 0.6318 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 -2.1063 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -0.6807 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 1.0307 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 2.5572 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 1.7086 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -0.8964 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -2.4001 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -2.5009 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -0.7479 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -2.0391 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -1.3174 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (172) 1PS_4AP9_C_202 > (172) -621562.1762104876 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.5009 -0.5936 0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -1.0687 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -0.2675 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 0.6897 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 1.5322 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 1.0611 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -1.4186 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -1.5306 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -1.3263 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 0.3436 0.1269 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4889 0.1962 1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.2174 -0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 0.6313 0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -2.1061 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -0.6809 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 1.0309 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 2.5569 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 1.7080 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -2.4002 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 -0.8967 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.7461 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -2.4994 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -1.3163 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -2.0393 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (173) 1PS_4M1U_D_101 > (173) -621545.7117231962 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.5008 0.5937 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 1.0687 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 0.2675 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -0.6895 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -1.5322 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -1.0612 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.4188 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 1.5308 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 1.3264 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.3437 -0.1269 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3941 -1.2173 0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 -0.1964 -1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -0.6314 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 2.1061 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 0.6807 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -1.0308 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -2.5569 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -1.7081 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 2.4003 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 0.8967 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 0.7467 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 2.4999 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 1.3164 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 2.0392 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (174) 1PS_4XR4_B_506 > (174) -621560.6939152183 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 0.9869 1.0717 -0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 0.6129 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.3659 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 0.3283 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -0.6586 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -1.0150 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 2.1854 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 2.0028 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 0.8924 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -0.7194 0.0044 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.4460 -0.9031 -1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -0.5151 1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -1.7126 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 1.2173 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -0.6458 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 0.6691 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -1.1784 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -1.7851 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 2.3522 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 3.0727 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 2.9583 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.7782 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 0.9803 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 0.8134 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (175) 1PS_5E5U_A_401 > (175) -621544.6033553329 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -1.5008 0.5938 -0.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 1.0685 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 0.2672 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -0.6893 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -1.5320 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -1.0613 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.4189 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 1.5308 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 1.3258 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.3437 -0.1272 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3941 -1.2179 0.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -0.1956 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -0.6314 -0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 2.1059 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 0.6803 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -1.0304 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -2.5565 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 -1.7082 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 2.4006 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 0.8970 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 0.7470 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 2.5000 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 1.3149 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 2.0390 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 2 0 13 10 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M CHG 2 1 1 13 -1 M END > (176) 1PS_6JL2_A_502 > (176) -621544.5825195125 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.3263 1.2575 0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 0.2237 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -0.8576 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -0.7394 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 0.2684 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 0.0540 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.1834 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.2751 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -0.1399 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 1.0956 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.1933 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -1.5876 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 -0.5552 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -1.6780 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 1.1024 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -2.0714 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -2.2359 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -0.2188 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 1.9826 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 2.1478 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 3 1 0 13 4 1 0 14 4 1 0 15 5 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 11 1 0 M END > (177) 1Q8_4K93_B_401 > (177) -323698.2859010988 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.3883 -0.3591 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 0.1437 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -1.1136 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 2.8782 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 1.8198 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 2.9275 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 0.6535 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 0.4702 -1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -0.5588 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.5145 1.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -0.3004 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -1.5878 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -2.0641 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -1.2308 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 0.0609 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 0.5361 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -3.4602 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.8945 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0897 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 1.2213 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.7857 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 2.7972 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 1.9936 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 3.7423 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 3.0919 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 1.3813 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -1.4430 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -2.2293 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.5980 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -4.1502 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -3.5367 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -3.7724 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 1.3900 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 0.2616 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 1.6502 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 4 1 0 6 4 1 0 7 1 1 0 8 7 1 0 9 8 2 0 9 3 1 0 10 2 1 0 10 1 1 0 11 2 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 16 5 1 0 17 13 1 0 18 15 1 0 19 2 1 0 20 2 1 0 21 4 1 0 22 4 1 0 23 6 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 10 1 0 28 12 1 0 29 14 1 0 30 17 1 0 31 17 1 0 32 17 1 0 33 18 1 0 34 18 1 0 35 18 1 0 M END > (178) 1Q9_4KAJ_A_301 > (178) -512682.24755266693 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 2.3877 0.3560 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -0.1474 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 1.1108 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -2.8773 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -1.8195 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -2.9332 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -0.6542 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -0.4691 -1.4494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 0.5584 -1.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 0.5092 1.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 0.2996 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 1.5879 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.0669 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 1.2352 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -0.0575 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.5352 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 3.4643 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.8894 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 0.0853 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 -1.2252 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 -3.7848 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -2.7910 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -1.9992 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -3.7464 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -3.1039 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -1.3815 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.4363 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 2.2283 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 1.6040 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 3.7628 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 4.1576 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 3.5524 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 -1.6481 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -1.3808 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 -0.2557 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 4 1 0 6 4 1 0 7 1 1 0 8 7 1 0 9 8 2 0 9 3 1 0 10 2 1 0 10 1 1 0 11 2 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 16 5 1 0 17 13 1 0 18 15 1 0 19 2 1 0 20 2 1 0 21 4 1 0 22 4 1 0 23 6 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 10 1 0 28 12 1 0 29 14 1 0 30 17 1 0 31 17 1 0 32 17 1 0 33 18 1 0 34 18 1 0 35 18 1 0 M END > (179) 1Q9_4KYV_B_401 > (179) -512682.3701383407 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 0.1272 0.0791 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 2.3229 -1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 2.6524 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.7918 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 2.7712 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -3.0686 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -4.9117 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -2.5341 -0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6628 -2.4212 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -1.1046 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 0.1478 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.8667 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 2.1457 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4739 -0.6912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 1.3930 -0.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 0.3788 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -0.7616 0.3644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -0.9325 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 1.2562 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 2.7770 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 3.7809 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 1.7849 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.8039 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 0.8492 1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -2.0938 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -4.3433 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -3.8488 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -2.6370 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -1.1245 -0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -0.0596 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 3.1039 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 1.8709 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 3.5912 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 4.5635 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 2.7013 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -3.3022 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -2.6142 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -5.2284 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -5.7898 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -1.7908 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -2.6404 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -3.1004 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -1.7607 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -0.8369 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.6396 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 0.8216 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -0.1465 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 2.8546 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 4.5514 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.9994 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -5.0683 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -4.1052 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -4.2192 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 -3.6326 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -1.8603 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -3.6057 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -0.5071 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 15 1 0 19 2 1 0 19 1 2 0 20 4 2 0 20 3 1 0 21 5 2 0 21 4 1 0 22 5 1 0 23 22 2 0 23 20 1 0 24 22 1 0 25 18 1 0 25 8 1 0 25 6 1 0 26 7 1 0 26 6 1 0 27 8 1 0 27 7 1 0 28 9 1 0 28 8 1 0 29 9 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 6 1 0 37 6 1 0 38 7 1 0 39 7 1 0 8 40 1 6 41 9 1 0 42 9 1 0 43 10 1 0 44 10 1 0 45 10 1 0 46 11 1 0 47 11 1 0 48 13 1 0 49 21 1 0 50 23 1 0 51 26 1 0 52 26 1 0 53 27 1 0 54 27 1 0 55 28 1 0 56 28 1 0 57 29 1 0 M CHG 2 22 1 24 -1 M END > (180) 1QK_4KCX_B_201 > (180) -813814.3953341814 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 0.1259 0.0802 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 2.3207 -1.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 2.6620 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 3.7958 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 2.7835 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 -3.0701 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -4.9051 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -2.5226 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6853 -2.3923 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 -1.1455 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 0.1090 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 0.8353 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 2.1132 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 2.4505 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 1.3767 -0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.3581 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.7762 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -0.9361 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 1.2508 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 2.7890 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 3.7853 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 1.8051 1.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.8240 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 0.8763 1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -2.0899 0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -4.3450 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -3.8367 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -2.6218 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -1.0928 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -0.0498 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 3.0960 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 1.8857 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 3.6024 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 4.5609 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 2.7137 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -3.3018 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 -2.6217 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -5.2203 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -5.7828 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 -1.7760 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 -2.6069 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -3.0678 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -0.8796 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -1.6856 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -1.7965 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 0.7775 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.1836 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 2.8149 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 4.5498 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 1.0262 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -5.0739 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -4.1088 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -4.2011 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -3.6219 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -1.8500 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -3.5930 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 -0.4768 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 15 1 0 19 2 1 0 19 1 2 0 20 4 2 0 20 3 1 0 21 5 2 0 21 4 1 0 22 5 1 0 23 22 2 0 23 20 1 0 24 22 1 0 25 18 1 0 25 8 1 0 25 6 1 0 26 7 1 0 26 6 1 0 27 8 1 0 27 7 1 0 28 9 1 0 28 8 1 0 29 9 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 6 1 0 37 6 1 0 38 7 1 0 39 7 1 0 8 40 1 6 41 9 1 0 42 9 1 0 43 10 1 0 44 10 1 0 45 10 1 0 46 11 1 0 47 11 1 0 48 13 1 0 49 21 1 0 50 23 1 0 51 26 1 0 52 26 1 0 53 27 1 0 54 27 1 0 55 28 1 0 56 28 1 0 57 29 1 0 M CHG 2 22 1 24 -1 M END > (181) 1QK_4O70_A_201 > (181) -813805.1393824458 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.6347 1.4851 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 0.2824 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 -0.5865 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.0281 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 0.3573 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -0.4036 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -1.7786 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -2.0260 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.8400 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 0.2026 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -0.6378 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.6368 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 1.7306 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 1.5187 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -0.8088 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 0.8515 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 0.7189 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -0.5036 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 1.1447 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -2.5847 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -1.5219 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 0.8063 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 2.7330 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 2.3194 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 10 6 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 5 1 0 20 7 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (182) 1QP_4KFB_A_601 > (182) -406300.24006092583 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 1.8281 2.0018 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 1.8165 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.8208 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.6131 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 1.0271 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 -1.5237 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -1.1026 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -1.9530 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 0.2904 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 0.0150 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 0.2005 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 1.1948 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 0.6918 1.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -0.4052 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -1.5064 1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 -0.1608 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 0.8681 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 0.1697 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 0.1303 -1.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6916 -0.9012 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 -0.8484 -0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -1.0116 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 1.4035 -1.2192 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0456 1.1050 -2.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 2.6658 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 0.0869 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -2.1096 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 -0.7415 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 -0.5709 2.1322 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 -3.2741 -1.4854 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 2.7758 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 2.4471 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 1.3496 3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.3940 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 1.7905 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1221 -2.3629 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -1.2232 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7288 -2.7458 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 1.2356 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -0.7587 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -0.4007 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 1.5851 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 1.5061 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6886 -1.1470 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 -1.8195 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 10 3 2 0 11 10 1 0 12 11 2 0 12 1 1 0 13 4 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 5 2 0 17 16 1 0 18 5 1 0 19 18 2 0 20 19 1 0 20 6 2 0 21 18 1 0 21 6 1 0 22 21 1 0 22 16 2 0 23 12 1 0 24 23 2 0 25 23 2 0 26 23 1 0 26 9 1 0 26 7 2 0 27 7 1 0 27 8 2 0 28 9 2 0 28 8 1 0 29 28 1 0 30 27 1 0 31 1 1 0 32 2 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 6 1 0 37 7 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 11 1 0 42 13 1 0 43 17 1 0 44 20 1 0 45 22 1 0 M END > (183) 1QS_4KFO_B_601 > (183) -1128317.007312468 $$$$ RDKit 3D 49 50 0 0 0 0 0 0 0 0999 V2000 1.3347 1.5273 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 0.5640 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -0.8220 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -1.1301 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -0.4229 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -0.0456 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.3222 -2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 0.6631 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -1.8298 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -0.1707 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 0.5941 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 -0.3865 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -1.6421 0.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 0.4783 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 0.8714 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 1.4596 0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -0.1629 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -2.7906 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 0.1474 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 0.3666 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 0.6907 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7526 0.9163 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6961 1.2405 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 0.0452 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -1.3924 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 0.1626 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.6540 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.8396 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -0.4713 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 0.8994 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 0.6852 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 1.9194 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 1.9996 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 0.6919 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -1.0240 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -2.6187 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -3.6521 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -3.0241 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 -0.6692 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 1.0428 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 1.1870 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -0.5309 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3126 -0.1300 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 1.5871 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7632 1.7377 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1045 0.0200 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7146 0.4248 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7078 1.3979 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3730 2.1426 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 2 1 0 9 3 2 0 10 5 1 0 11 6 1 0 12 8 2 0 13 12 1 0 13 9 1 0 14 10 2 0 15 14 1 0 15 11 2 0 16 15 1 0 17 12 1 0 18 13 1 0 19 17 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 7 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 14 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 23 1 0 49 23 1 0 M END > (184) 1S5_4BKU_A_1260 > (184) -627706.5926235061 $$$$ RDKit 3D 49 50 0 0 0 0 0 0 0 0999 V2000 1.3325 -1.5270 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -0.5607 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 0.8214 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 1.1216 -0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 0.4181 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 0.0268 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 0.2834 -2.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -0.6524 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 1.8321 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 0.1833 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -0.6083 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 0.3997 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 1.6511 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -0.4613 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -0.8675 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 -1.4508 0.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 0.1828 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 2.8023 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 -0.1397 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 -0.3615 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 -0.6963 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7499 -0.9267 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6946 -1.2601 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -0.0884 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -0.2097 -3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 1.3509 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -1.6401 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 2.8387 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.4942 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 -0.9241 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -0.6544 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 -1.8972 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 -2.0014 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 1.0501 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -0.6646 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 3.6581 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 2.6268 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 3.0474 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.0375 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.6717 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 0.5378 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3783 -1.1775 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 -1.5936 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 0.1206 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1049 -0.0301 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 -1.7453 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3678 -2.1620 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 -1.4221 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7197 -0.4469 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 2 1 0 9 3 2 0 10 5 1 0 11 6 1 0 12 8 2 0 13 12 1 0 13 9 1 0 14 10 2 0 15 14 1 0 15 11 2 0 16 15 1 0 17 12 1 0 18 13 1 0 19 17 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 7 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 14 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 23 1 0 49 23 1 0 M END > (185) 1S5_4OXK_C_301 > (185) -627705.0407463533 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.1676 1.0317 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 1.3073 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.7004 1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 2.1446 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 0.8277 -0.5199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -2.2989 0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 1.6998 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 -1.2713 -0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 0.7210 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 0.2038 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 1.0878 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 0.0276 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4836 -1.0877 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -1.1580 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -2.4358 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -0.0932 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -0.1930 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -0.6806 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.7850 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.3932 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 0.0953 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 1.3030 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 2.4168 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 3.0277 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4374 -1.2923 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 1.0001 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 1.9615 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.0755 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -1.9214 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -3.4161 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 -2.3956 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -1.6673 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -0.1158 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.1082 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -0.9894 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 -0.4734 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 0.3973 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 2 1 0 7 4 1 0 7 3 2 0 7 2 1 0 9 5 2 0 10 9 1 0 11 1 2 0 12 11 1 0 13 12 2 0 14 13 1 0 14 6 1 0 15 6 1 0 16 14 2 0 16 1 1 0 17 10 2 0 18 17 1 0 19 18 2 0 19 8 1 0 20 19 1 0 21 20 2 0 21 10 1 0 22 2 1 0 23 4 1 0 24 4 1 0 25 8 1 0 26 9 1 0 27 11 1 0 28 12 1 0 29 13 1 0 30 15 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 20 1 0 37 21 1 0 M END > (186) 1SB_3OVV_A_2001 > (186) -599360.7634089029 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.1771 0.9598 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 2.1108 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 2.2249 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 3.3795 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 1.1712 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.0191 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -0.1039 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -1.3284 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -2.6575 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -3.0438 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -3.5417 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -2.8216 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -1.4864 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.5204 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 0.6713 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 1.5840 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 1.3248 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 2.1966 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 0.1355 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -0.7736 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 0.8755 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.9346 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 3.3235 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 1.2557 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -0.7873 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -4.0091 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -2.4078 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -3.2913 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.8766 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 2.5052 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 2.9764 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -0.0529 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -1.6831 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 13 8 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 1 1 0 22 2 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 10 1 0 27 10 1 0 28 12 1 0 29 15 1 0 30 16 1 0 31 18 1 0 32 19 1 0 33 20 1 0 M END > (187) 1TM_4KTF_A_406 > (187) -561468.8191656148 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -3.7422 -0.9020 1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -0.6038 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 0.5993 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 0.7469 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 2.0841 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 1.8186 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 2.6111 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -1.5163 0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -1.2719 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -0.1804 -0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -2.5396 -0.3802 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -1.6851 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -0.6506 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -1.0273 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.0737 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 1.2803 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 2.3079 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 1.6504 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 0.6989 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 2.0086 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 2.7148 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 2.3744 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 1.5648 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 2.4086 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 3.6843 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -2.3982 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.2520 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -2.4871 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -2.0760 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 -0.3808 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 1.9965 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 3.2701 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9819 2.4347 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 2.6978 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 1.0026 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 1 0 7 5 1 0 8 2 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 13 1 0 20 5 1 0 21 5 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 12 1 0 28 12 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 19 1 0 M END > (188) 1UA_4L19_B_309 > (188) -730913.0670894888 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 5.9745 -0.8717 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 0.2652 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 1.5786 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 0.1027 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -1.1441 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.3087 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 1.1742 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 1.0024 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -0.2425 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -0.3954 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 0.7855 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 0.7936 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 2.0362 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 2.1048 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 0.9453 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -0.2809 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -0.3756 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -1.6837 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -2.7423 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -1.5818 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 -0.5692 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -1.2857 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -1.6581 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 1.9871 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 2.2691 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 1.5232 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -1.9943 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -2.2794 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 2.1510 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 1.8448 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 2.9247 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 3.0672 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 1.0118 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -1.1999 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -2.5021 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 10 2 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 3 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 16 1 0 35 20 1 0 M END > (189) 1UT_4L0B_A_1204 > (189) -541310.4090574565 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -7.1510 0.6097 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5401 0.3254 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1209 0.4794 0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -0.5612 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -1.6085 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -0.2866 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 0.9428 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 1.1541 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -1.3016 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 -1.0909 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 0.1429 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 0.3510 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -0.7991 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -0.7549 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 -1.9687 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -1.9823 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -0.7961 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 0.4019 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 0.4414 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 1.7187 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 2.7978 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 1.5592 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2333 0.5474 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 1.6046 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 -0.1220 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7812 -0.6947 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8911 1.0409 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 1.7244 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 2.1020 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -2.2490 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -1.8765 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -2.8777 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 -2.9219 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1697 -0.8203 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 1.3396 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 2.4520 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 22 20 1 0 22 12 2 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 22 1 0 M END > (190) 1UW_4L0I_B_1201 > (190) -624969.7576425207 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.7440 1.5612 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 1.6831 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 2.7489 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 0.3858 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 0.3106 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -0.9058 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 -2.0748 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -2.0261 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 -0.7937 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -0.8032 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.3668 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 0.1967 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 1.2251 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 1.0500 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 -0.1640 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 -0.3459 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 -0.4951 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -1.2006 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -1.0181 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 2.4712 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 1.2357 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 -0.9575 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -3.0287 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -2.9215 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 2.1582 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 1.8443 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -2.1388 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.8159 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 11 1 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 3 0 18 15 1 0 19 18 2 0 19 12 1 0 20 1 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 13 1 0 26 14 1 0 27 18 1 0 28 19 1 0 M END > (191) 1UZ_4L0S_A_1201 > (191) -515116.23966588103 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.5018 -1.5517 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -1.8045 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -2.9147 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -0.5707 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -0.6294 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 0.5375 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 0.4916 -0.0417 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 1.7784 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 1.8432 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 0.6707 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 0.7997 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -0.3062 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.0064 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -0.9502 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -0.6476 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 0.5959 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 1.5420 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 1.2467 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -2.4059 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.5910 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 2.6700 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 2.7878 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -1.9131 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 -1.3840 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 0.8274 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 2.5133 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 1.9815 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 12 1 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 1 1 0 20 5 1 0 21 8 1 0 22 9 1 0 23 14 1 0 24 15 1 0 25 16 1 0 26 17 1 0 27 18 1 0 M END > (192) 1V4_4L2G_A_1205 > (192) -519501.2688628444 $$$$ RDKit 3D 60 65 0 0 0 0 0 0 0 0999 V2000 -0.9026 2.4542 2.4981 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 1.4544 2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 1.7518 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 0.7233 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 0.1595 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -0.8594 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -0.5894 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 -1.6495 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -2.3681 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 -3.1109 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 -1.3230 -0.5772 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -0.8724 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 -0.5788 -2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -0.7443 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 -1.8731 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -1.7398 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.5183 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 0.6604 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.8899 -0.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 1.9799 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 3.2325 -0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 3.9691 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 3.1653 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 0.7750 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -0.4025 -0.7299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -0.4753 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 0.9042 -0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 -0.1988 -0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7048 -0.2516 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -1.4210 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 -0.0846 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -1.2539 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -1.3090 0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7365 -2.3534 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 2.7721 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 0.9400 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.0395 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -1.8657 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 -2.5792 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -2.1277 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -3.4097 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -3.8147 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 -1.4314 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 -2.8543 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -2.6023 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 1.3878 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 5.0374 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 3.4080 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 1.8466 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -1.1000 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -0.3524 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 0.6841 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -2.3606 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 -1.4464 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 0.8547 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 -0.0679 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 -1.1604 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -2.1907 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 -0.3976 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 -3.1913 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 9 1 0 10 8 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 19 1 0 24 20 1 0 25 24 2 0 26 25 1 0 26 18 1 0 26 16 2 0 27 24 1 0 28 27 1 0 29 28 1 0 30 29 1 0 31 28 1 0 32 31 1 0 33 32 1 0 33 30 1 0 34 33 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 6 1 0 39 9 1 0 40 9 1 0 41 10 1 0 42 10 1 0 43 11 1 0 44 15 1 0 45 16 1 0 46 17 1 0 47 22 1 0 48 23 1 0 49 27 1 0 28 50 1 6 51 29 1 0 52 29 1 0 53 30 1 0 54 30 1 0 55 31 1 0 56 31 1 0 57 32 1 0 58 32 1 0 33 59 1 1 60 34 1 0 M END > (193) 1V5_4L7F_A_401 > (193) -961076.4389382505 $$$$ RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.6760 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 0.6726 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 1.6956 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 1.1632 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1456 -0.1949 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 -0.4735 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.6520 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -1.6594 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -0.5258 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -0.5513 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 0.6735 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 0.8017 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 2.0875 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 2.2758 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 1.1949 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.0738 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -0.2899 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -1.6438 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -2.6395 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -1.6687 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 1.5619 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 1.7252 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 1.2427 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 -2.5299 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -2.5665 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 2.9133 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 3.2711 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 1.3556 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -0.9340 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -2.6249 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 10 2 0 21 1 1 0 22 4 1 0 23 4 1 0 24 7 1 0 25 8 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 20 1 0 M END > (194) 1V8_4L2K_A_1201 > (194) -575576.1170515848 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.1395 -2.2602 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -2.3403 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -1.4106 2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.3971 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -0.3253 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -1.2581 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -1.0737 0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9291 -2.2893 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -2.0818 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 0.0732 -0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 1.3039 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 1.5335 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 2.4096 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 2.9969 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 2.0256 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 1.0278 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 0.1713 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -0.9293 -2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -1.8015 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 -1.6011 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.5256 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.3664 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 1.4990 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 1.7913 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 2.2813 0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -2.9925 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -3.1317 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.4687 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 0.3343 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 0.4597 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -0.7935 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -3.1664 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -2.4606 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0115 -1.9511 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 -1.1942 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 -2.9392 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 0.0192 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 3.1917 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 2.0255 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 3.3311 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 3.8711 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -1.0716 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -2.6501 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -2.2926 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -0.3457 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 3.0740 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 25 15 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 7 31 1 1 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 13 1 0 39 13 1 0 40 14 1 0 41 14 1 0 42 18 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 25 1 0 M END > (195) 1V9_4L70_A_601 > (195) -684180.2900474025 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 0.1137 -2.0907 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -1.8933 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.7629 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 0.1691 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -0.0305 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -1.1647 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -1.3780 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6837 -1.1997 0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1620 -1.3780 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -0.7850 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 0.0716 0.9427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 1.2923 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.5334 0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 2.4188 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 2.6884 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 1.7550 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 0.6995 1.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -0.1296 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.2946 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -2.1486 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 -1.8637 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.7187 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 0.1562 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 1.3625 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 1.7404 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 2.1074 -0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -2.9807 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -2.6229 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -0.6091 -2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 1.0500 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 0.6931 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -0.6701 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -2.3872 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.9667 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -2.4469 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -0.9973 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 0.1606 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.0624 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 3.3182 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 2.1804 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 2.6367 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 3.7063 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -1.5055 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -3.0499 2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -2.5440 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -0.4726 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 2.9469 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 26 16 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 7 1 0 33 7 1 0 8 34 1 1 35 9 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 26 1 0 M END > (196) 1VA_4L7L_A_601 > (196) -731413.5796935299 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.1766 0.5021 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -0.2355 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 0.4022 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -0.5055 0.1108 S 0 0 0 0 0 6 0 0 0 0 0 0 2.9427 -0.4644 -1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 0.0006 0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -2.0437 0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 1.7762 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 2.5142 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 1.8726 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 2.6400 1.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6114 2.2087 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 2.4285 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 3.0378 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 4.0633 -0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 2.2967 -2.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 1.1772 -2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.0469 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 -0.1707 -1.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -1.3213 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -1.4462 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -2.5942 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -3.6402 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -3.5312 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -2.3738 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -2.2013 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -3.0035 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.0051 -1.4402 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -0.0082 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -1.3014 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -2.6045 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -2.4947 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 2.2421 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 3.5824 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 3.7104 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 2.2687 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 2.8628 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 1.1893 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 1.5041 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 3.0053 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.8727 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.5468 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 0.8660 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -0.6332 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8894 -2.6889 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -4.5344 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -4.3227 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -0.8085 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 2 0 7 4 1 0 8 3 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 26 2 0 28 26 1 0 28 18 1 0 29 1 1 0 30 2 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 9 1 0 11 35 1 6 36 12 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 21 1 0 45 22 1 0 46 23 1 0 47 24 1 0 48 28 1 0 M END > (197) 1VB_4L7N_A_601 > (197) -1038628.0833022629 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 3.5327 -0.2523 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -0.1649 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 0.9586 -0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 1.5326 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 0.8420 -0.7497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.1864 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 1.9019 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 2.2599 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 0.8267 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 1.1907 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 1.9199 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 2.2435 -0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7958 3.3400 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.0215 0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 0.2887 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 0.6636 -1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.0820 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 -2.1141 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -1.8903 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -1.2888 0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -1.1384 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -0.4799 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.3282 3.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 -0.8335 2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -1.4833 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.6305 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.2721 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -2.6836 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -2.3743 -0.8902 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -1.0069 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 -0.8322 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 2.4620 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 2.1656 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 2.8129 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 0.2784 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 0.9173 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 2.5268 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 3.0191 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 4.2410 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 3.5697 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 0.5539 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -1.3211 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -1.0968 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -2.0777 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -3.1176 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -0.1066 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 0.1825 4.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7142 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -1.8865 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -2.8180 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 26 1 0 28 27 2 0 29 27 1 0 29 19 1 0 30 1 1 0 31 2 1 0 32 4 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 10 1 0 12 37 1 6 38 13 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 17 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 25 1 0 50 29 1 0 M END > (198) 1VD_4L7O_A_601 > (198) -800799.5475230081 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.5079 -3.2743 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -3.3806 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -0.3657 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 1.6554 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 3.7439 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 3.1931 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 1.8661 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 1.0984 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 1.3382 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -0.0504 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -2.4609 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.2042 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -0.7856 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 1.0040 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 2.9850 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 2.0263 -0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -0.9628 0.7549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -2.0570 0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.8881 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.6540 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -0.0703 -0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -4.0261 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -2.2896 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -3.4287 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -4.3654 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -3.1724 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.5795 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -0.6576 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 4.7690 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 3.7684 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 0.0777 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 3.3943 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -0.5525 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 0.9071 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 7 1 0 10 9 1 0 11 2 1 0 12 11 1 0 12 3 1 0 13 12 2 0 14 4 1 0 14 3 1 0 15 5 2 0 15 4 1 0 16 9 2 0 17 10 2 0 18 17 1 0 19 18 1 0 20 19 2 0 20 10 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 15 1 0 33 21 1 0 34 21 1 0 M END > (199) 1VJ_4OYB_A_502 > (199) -655263.4549657978 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.6047 -0.3430 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 0.1100 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 -0.8012 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 1.0873 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 1.4976 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 0.5734 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -0.7752 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -1.1931 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 -1.6060 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 0.7263 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 1.7855 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.4160 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -2.0062 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 -0.2674 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 1.8080 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 2.5470 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 0.9035 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 -1.4974 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -2.2388 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -1.8200 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 -2.3224 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 1 1 0 10 1 2 0 11 10 1 0 12 11 1 0 12 2 2 0 13 3 2 0 14 8 2 0 14 4 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 M END > (200) 1VK_4OYI_A_501 > (200) -415573.32435188023 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 1.4019 1.2457 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.2557 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -0.0425 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 -0.2746 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 0.8600 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 2.1012 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 2.3226 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 3.6100 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -1.6869 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -2.5777 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -1.9549 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.2560 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -0.0158 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -0.3183 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 0.5562 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -1.6349 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 2.1172 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 0.7976 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 4.3252 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 3.8485 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -2.9178 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 -1.2342 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 -1.8974 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -2.3521 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 4 1 0 10 9 2 0 11 9 1 0 12 3 2 0 13 12 1 0 13 1 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 1 1 0 18 5 1 0 19 8 1 0 20 8 1 0 21 11 1 0 22 11 1 0 23 16 1 0 24 16 1 0 M CHG 2 12 1 15 -1 M END > (201) 1X8_4LH7_A_401 > (201) -700335.911542804 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 0.3716 1.1899 -1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 1.4172 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.5624 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 1.6006 -0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3531 2.0559 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.7240 -0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0560 -0.3476 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -0.0946 1.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 -1.7470 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -2.2640 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -2.3181 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -1.7921 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -1.8350 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.4531 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 0.1161 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 1.4922 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 1.6054 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 1.3153 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 1.9584 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 0.5265 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -1.7682 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 -2.3841 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.6260 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -3.2694 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -2.8344 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -1.2690 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -2.4404 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -2.2988 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 0.0870 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -0.4285 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 1.9946 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 2.0895 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 1.4408 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 4 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 3 1 0 18 3 1 0 4 19 1 6 6 20 1 6 21 9 1 0 22 9 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 16 1 0 33 16 1 0 M END > (202) 1X9_4LS7_A_504 > (202) -469612.7611392766 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4646 1.0370 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 1.0538 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 0.0201 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.0322 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 -1.0531 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -0.0179 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 -0.0222 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -1.1086 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -2.5391 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -0.6934 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 0.6589 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.0614 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 2.3954 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 1.8312 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 1.8753 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 0.0339 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.8406 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -1.8670 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.6291 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 -3.0511 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -3.0150 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.9265 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 2.6206 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 2 0 11 10 1 0 12 11 1 0 12 7 2 0 13 12 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 13 1 0 23 13 1 0 M END > (203) 1XA_4LR6_A_203 > (203) -359047.45721629227 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -1.4500 2.0376 2.1399 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 1.6571 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 0.3231 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -0.4037 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 0.3876 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 2.7294 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 2.2662 -0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 2.2264 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 1.0539 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 1.2556 -1.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 0.1602 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -1.1522 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -2.2352 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -2.0200 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -0.7198 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 0.3607 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.3641 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -0.1765 -1.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -2.4356 -1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 1.5518 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.9674 -2.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 1.5811 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 0.3479 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -0.8689 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.1265 1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -2.1985 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -3.0237 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -2.7815 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -1.7110 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.1443 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -1.4686 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.1086 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 3.0870 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 3.5822 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 2.1359 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 3.1478 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 -3.2308 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -2.8571 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -0.5613 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 1.3734 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 -0.2386 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 1.6101 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 2.4917 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 0.5150 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 0.2151 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -0.4808 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -2.3863 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -3.8561 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -3.4096 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -1.5194 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 2 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 12 1 0 18 17 1 0 18 9 1 0 19 17 2 0 20 7 1 0 21 20 2 0 22 20 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 8 1 0 36 8 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 16 1 0 41 18 1 0 42 22 1 0 43 22 1 0 44 23 1 0 45 23 1 0 46 25 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 29 1 0 M END > (204) 1XO_4LI6_B_1403 > (204) -1005862.4638055937 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -6.5566 3.6815 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 2.5599 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 0.3071 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 4.6970 1.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.1218 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 1.0808 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 0.4749 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 1.5428 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 1.8645 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 1.0313 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.2685 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 2.9589 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 4.4478 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 -2.1946 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -3.3019 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 1.5397 -0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1359 -0.1469 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.5447 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -0.3215 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -1.3565 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -1.1445 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 0.8788 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 0.0311 -1.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 3.8037 0.9767 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 5.0362 0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 3.2971 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -2.1217 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 -3.2478 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -4.2410 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -3.7357 0.9143 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -4.5545 0.1205 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -2.7574 -1.0643 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -2.6265 1.0492 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 3.2902 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 4.1480 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3328 4.4381 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 2.9621 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 2.0743 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 2.0744 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 2.1452 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.1947 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -1.0799 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 1.7882 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 -1.4677 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -2.3102 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -0.5626 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -5.2103 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 7 1 0 12 9 1 0 13 4 2 0 16 3 1 0 16 2 1 0 17 3 2 0 18 3 1 0 19 18 1 0 20 19 1 0 21 20 2 0 21 14 1 0 21 5 1 0 22 19 2 0 22 6 1 0 23 11 2 0 23 10 1 0 24 12 2 0 24 4 1 0 25 13 1 0 26 13 1 0 26 12 1 0 27 14 2 0 28 27 1 0 28 15 1 0 29 28 2 0 30 29 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 34 1 1 0 35 1 1 0 36 1 1 0 37 2 1 0 38 2 1 0 39 6 1 0 40 8 1 0 41 10 1 0 42 11 1 0 43 16 1 0 44 18 1 0 45 20 1 0 46 23 1 0 47 29 1 0 M CHG 2 23 1 25 -1 M END > (205) 1YP_4LPB_A_301 > (205) -1280301.6293240346 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 2.0660 2.1428 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 0.7159 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -1.0795 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -1.4277 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.2862 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.1755 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 1.0674 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 0.0011 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -1.1548 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -1.2356 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 0.2064 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 0.9724 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 0.0889 0.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.7530 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 2.2537 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.5045 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -1.6629 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -2.4225 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 1.9511 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -1.9685 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -2.1271 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 1.7900 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 2 0 5 2 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 3 1 0 11 2 2 0 12 7 1 0 12 6 2 0 13 8 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 3 1 0 18 4 1 0 19 7 1 0 20 9 1 0 21 10 1 0 22 12 1 0 M END > (206) 1Z6_4OZ2_A_501 > (206) -374138.3775832306 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.7657 2.7156 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 0.3376 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 -2.0712 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -2.1322 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.9548 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 0.2824 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 0.0961 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.0257 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 1.4849 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -0.8493 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -1.0931 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -2.1919 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.3662 0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 2.0609 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.2604 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.0840 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 2.8107 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 3.4816 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 2.8442 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -2.9807 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -3.0784 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.1784 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -0.7806 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -1.0302 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.9621 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 6 2 2 0 8 7 1 0 9 2 1 0 9 1 1 0 10 3 2 0 10 2 1 0 11 7 1 0 11 5 1 0 12 11 2 0 13 7 2 0 14 13 1 0 15 14 1 0 15 8 2 0 16 8 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 10 1 0 24 16 1 0 25 16 1 0 M END > (207) 1ZC_4OYM_A_501 > (207) -487485.63203487534 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6518 -0.7056 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 -0.3540 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 -1.2247 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 0.9297 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 1.8463 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 1.5026 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 0.2185 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -0.1431 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 0.9218 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.7338 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 1.8645 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 1.7315 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.4795 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.6368 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -0.5275 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -1.7159 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -2.8456 -0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -1.4030 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -1.6957 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 -2.0741 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 1.1821 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 2.8406 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 2.2202 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 2.8263 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.6072 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 0.3886 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -1.6222 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -2.2235 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 8 2 0 19 1 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 18 1 0 M END > (208) 20B_4HLG_A_1203 > (208) -504426.7928835538 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 0.4832 1.5505 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 1.6980 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 2.7738 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 0.4128 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 0.3617 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.8436 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -2.0254 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -2.0004 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -0.7793 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -0.8123 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 0.3459 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 0.1497 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -1.0754 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 -1.2850 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.2582 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -0.4543 -0.0025 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 0.9642 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 1.1631 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 2.4502 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 1.2964 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -0.8765 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 -2.9707 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -2.9061 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -1.8629 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -2.2256 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 1.7378 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 2.1051 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 11 1 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 1 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 13 1 0 25 14 1 0 26 17 1 0 27 18 1 0 M END > (209) 20D_4HLH_A_1204 > (209) -519502.4111967116 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -5.8611 0.6972 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -0.1177 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 -1.3270 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.6732 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 0.3019 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -1.0248 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -1.3175 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -0.3058 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 1.0209 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 1.3137 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -0.6786 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 0.1160 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 1.3289 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 -0.6607 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 -0.0628 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 -0.0589 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 0.0226 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 1.3277 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 1.3290 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 1.6723 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -1.8164 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.3518 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 1.8123 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 2.3482 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -1.6781 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -1.7392 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 0.8749 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -0.7355 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -0.7288 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 0.8813 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 14 1 0 16 15 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 4 1 0 21 6 1 0 22 7 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 16 1 0 M END > (210) 20N_4LVB_B_601 > (210) -455683.39032843884 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -3.1283 -1.9996 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 -0.8844 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 0.0097 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -0.2364 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -1.3482 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -2.2349 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 0.9454 1.0008 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.8448 2.0055 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 0.2413 2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 1.5740 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 0.9214 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 1.2973 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 2.3197 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 3.0112 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 2.6268 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 2.6492 -0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 1.7715 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 2.1405 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 0.3842 -0.9729 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1315 -0.6397 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.7501 -0.0705 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6373 -1.7577 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -2.2372 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -3.1412 2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -3.5379 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -3.0984 -0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -2.2389 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -2.6908 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 -0.7091 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 0.8898 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -1.5190 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -3.0943 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 0.1404 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 0.8076 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 3.8294 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 3.1321 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 3.6287 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 0.3270 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -0.3158 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -1.3504 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -0.4739 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -1.9003 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -3.5248 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -4.2345 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -1.9194 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 1 0 21 19 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 5 1 0 32 6 1 0 33 11 1 0 34 12 1 0 35 14 1 0 36 15 1 0 37 16 1 0 19 38 1 6 39 20 1 0 40 20 1 0 21 41 1 1 42 23 1 0 43 24 1 0 44 25 1 0 45 27 1 0 M END > (211) 20O_4LVG_A_601 > (211) -969678.402471057 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.3681 1.3204 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 0.6874 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -0.0805 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -0.2327 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 0.4088 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 1.1778 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -1.0624 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4873 -1.8365 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -0.6201 -0.8257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6879 -0.8434 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -1.8392 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 0.1933 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.3210 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 1.4823 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.6156 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 0.7000 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 -0.3979 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -0.6463 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 1.9207 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 0.7926 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -0.5723 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 0.3093 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 1.6678 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -1.5154 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 -1.7826 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -2.7916 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 0.2757 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 0.9804 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 2.2612 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 2.5019 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -1.1242 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -1.5579 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 5 1 0 23 6 1 0 7 24 1 1 25 8 1 0 26 8 1 0 9 27 1 6 28 12 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 18 1 0 M END > (212) 20P_4LVF_B_601 > (212) -480222.00534037 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -0.5506 1.4787 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.7388 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 3.4757 0.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 -0.6696 1.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 1.3957 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 2.1593 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 0.2170 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.6146 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 1.9549 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 1.0467 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 1.5007 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.7210 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 -0.5475 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.9961 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -0.1746 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.6083 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 0.6645 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.4863 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -1.7033 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -1.7706 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -1.3775 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -2.5942 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7085 -3.0368 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -2.2555 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 3.1745 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7545 -1.5258 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6396 0.9176 -0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -0.2754 -0.0921 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -0.4110 -0.1020 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.9343 -1.6710 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 3.9176 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.9945 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0125 -1.5039 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8974 0.1318 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 2.4778 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 1.0668 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -0.5155 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 1.4905 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 1.5958 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 -2.5756 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 -2.7152 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4373 -1.0322 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2245 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 -4.0008 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -2.5913 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 6 3 1 0 6 1 1 0 7 2 1 0 7 1 2 0 8 2 1 0 9 5 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 16 8 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 8 1 0 21 13 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 14 1 0 25 9 2 0 28 7 1 0 28 5 1 0 29 27 2 0 29 26 2 0 29 4 1 0 29 18 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 4 1 0 34 4 1 0 35 11 1 0 36 12 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 23 1 0 45 24 1 0 M END > (213) 20Z_3RMF_A_496 > (213) -1263699.9748437016 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -3.5659 0.2025 0.7102 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3164 -1.2444 -1.2618 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 0.8567 0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 3.1939 0.1071 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -0.1334 -0.5952 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8113 -2.0145 0.6805 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 2.6773 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 -0.4938 -0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -1.3235 -1.3226 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0288 -0.2504 0.5057 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.9008 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -1.0006 -1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -2.5081 -0.3538 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7307 -3.1609 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -2.1083 1.0095 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4101 -0.8952 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -2.1831 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -1.3242 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 2.1700 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 2.3994 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.5608 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 2.1362 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 1.3523 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.0210 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -0.6091 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 0.1766 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -0.8758 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 0.9124 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 0.2934 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 0.7581 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 3.6863 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 0.2437 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -1.6539 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -0.2623 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -3.2434 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -2.4962 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2416 -2.8619 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.2261 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -1.9097 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.4241 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 3.4734 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 3.2041 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 1.7976 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -1.6769 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -0.2640 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 1 1 0 8 5 1 0 9 5 1 0 11 7 1 0 12 9 1 0 13 9 1 0 14 13 1 0 15 13 1 0 16 15 1 0 16 1 1 0 17 15 1 0 18 17 1 0 19 7 1 0 19 4 2 0 19 3 1 0 20 11 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 24 1 0 27 10 1 0 27 6 1 0 27 2 1 0 1 28 1 1 29 3 1 0 5 30 1 6 31 7 1 0 32 8 1 0 9 33 1 6 34 12 1 0 13 35 1 6 36 14 1 0 15 37 1 1 38 17 1 0 39 17 1 0 40 18 1 0 41 20 1 0 42 22 1 0 43 23 1 0 44 25 1 0 45 26 1 0 M END > (214) 21N_3MS4_A_920 > (214) -1143034.8745217316 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.6515 1.6975 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.1784 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 3.2244 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -1.1157 -1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 0.8520 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 1.9650 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 0.4240 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 0.9380 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.4004 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.3222 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -0.4466 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 0.0965 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.4596 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 2.2994 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 1.7808 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -1.4168 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -2.5605 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5865 -2.6237 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8898 -1.5303 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 -0.3810 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 2.0364 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -0.3796 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 -2.3081 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -0.5997 -0.0774 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 -1.0125 0.1501 S 0 0 0 0 0 6 0 0 0 0 0 0 0.7684 -1.1887 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 3.3302 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 3.9837 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0575 -0.7241 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.0602 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 -1.5200 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 1.8353 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 3.3693 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 2.4274 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 -1.3664 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -3.4051 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1834 -3.5216 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7243 -1.5731 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3572 0.4839 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 6 3 1 0 6 1 1 0 7 2 1 0 7 1 2 0 8 5 1 0 9 2 1 0 10 8 1 0 11 9 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 9 1 0 16 10 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 10 1 0 21 8 2 0 24 7 1 0 24 5 1 0 25 23 2 0 25 12 1 0 25 22 2 0 25 4 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 11 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 20 1 0 M END > (215) 21Z_3RNI_A_424 > (215) -1167208.2746880555 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 -4.8448 -2.6190 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.1179 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 0.8580 -1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 2.9736 1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8171 1.0735 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1823 0.0701 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 1.7891 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 1.3449 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -0.2238 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 1.5012 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -2.6331 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9517 0.1420 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -3.1690 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.3645 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 2.3337 0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -2.6308 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 -0.8258 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 0.2212 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.2534 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 0.4922 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 -1.3757 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 0.9154 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 2.2162 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 -2.2990 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 -0.1242 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -0.8943 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 -1.5073 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 1.1095 -0.4219 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7194 -0.3284 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -2.7012 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -3.4771 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4809 -2.6180 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 2.8836 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 2.5472 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 1.8585 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 1.2981 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.4846 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6173 2.5710 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4553 1.5952 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0028 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 2.0442 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -3.2712 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 -0.6439 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -4.2336 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 0.6970 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 3.0823 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 1.5367 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 7 5 1 0 9 6 1 0 10 7 2 0 12 8 2 0 13 11 1 0 15 8 1 0 18 17 1 0 18 3 2 0 19 17 1 0 19 14 1 0 19 11 2 0 20 18 1 0 20 10 1 0 20 9 2 0 21 1 1 0 22 2 1 0 23 15 1 0 23 4 2 0 24 16 1 0 24 13 2 0 25 12 1 0 25 21 2 0 26 24 1 0 26 14 2 0 27 21 1 0 27 16 2 0 28 25 1 0 28 23 1 0 28 22 1 0 29 27 1 0 29 26 1 0 29 22 2 0 30 1 1 0 31 1 1 0 32 1 1 0 33 2 1 0 34 2 1 0 35 2 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 8 1 0 40 9 1 0 41 10 1 0 42 11 1 0 43 12 1 0 44 13 1 0 45 14 1 0 46 15 1 0 28 47 1 6 M END > (216) 22E_4AW2_A_500 > (216) -791580.1369592866 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 4.3230 -0.3290 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 0.6763 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 1.0163 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 0.7248 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 2.0163 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 0.4861 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -0.1766 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.6131 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -1.3803 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 0.3471 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -0.6561 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -0.9906 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 2.1959 -0.1769 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -2.3669 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -2.1300 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -0.1029 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -0.5965 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 1.1950 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 1.7915 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 2.8924 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -1.8960 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -1.1698 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -1.7727 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -3.1335 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 7 6 1 0 7 4 1 0 8 7 2 0 10 4 1 0 10 3 2 0 11 10 1 0 12 11 2 0 12 1 1 0 13 6 2 0 13 5 1 0 14 8 1 0 15 9 1 0 15 8 1 0 16 9 2 0 16 6 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 5 1 0 21 9 1 0 22 11 1 0 23 12 1 0 24 15 1 0 M CHG 2 13 1 14 -1 M END > (217) 22L_4MCD_A_301 > (217) -656096.6013416211 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.3221 0.3292 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -0.6752 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.0161 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -0.7261 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -2.0172 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -0.4852 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 0.1763 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 1.6127 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 1.3826 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -0.3486 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 0.6536 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 0.9890 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -2.1952 0.1766 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 2.3654 -0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 2.1311 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 0.1051 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 0.5971 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -1.1927 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -1.7908 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.8939 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 1.8992 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 1.1661 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 1.7706 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 3.1347 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 7 6 1 0 7 4 1 0 8 7 2 0 10 4 1 0 10 3 2 0 11 10 1 0 12 11 2 0 12 1 1 0 13 6 2 0 13 5 1 0 14 8 1 0 15 9 1 0 15 8 1 0 16 9 2 0 16 6 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 5 1 0 21 9 1 0 22 11 1 0 23 12 1 0 24 15 1 0 M CHG 2 13 1 14 -1 M END > (218) 22L_6DKI_A_801 > (218) -656096.8430600216 $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.8934 -2.8270 0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -1.4573 0.4297 S 0 0 0 0 0 6 0 0 0 0 0 0 0.1248 -0.6875 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -1.2695 -0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -0.7386 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 0.4493 -0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4051 0.1640 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 1.7573 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 1.6916 0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 2.0009 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.2424 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 0.8654 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 2.0418 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 2.3442 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 0.1804 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -1.3355 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -1.6426 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -0.4933 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -1.5743 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 0.6389 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -0.3807 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 1.9195 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 2.5894 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 3.0892 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 1.6715 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.8665 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 0.3337 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 0.1286 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 2.8880 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 1.8263 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 1.9273 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 3.4384 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 0.3074 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 0.6220 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -1.7724 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 -1.7710 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -1.6673 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 5 1 0 19 5 1 0 6 20 1 6 21 7 1 0 22 8 1 0 23 8 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 14 1 0 32 14 1 0 33 15 1 0 34 15 1 0 35 16 1 0 36 16 1 0 37 17 1 0 M CHG 2 4 -1 12 1 M END > (219) 250_3COP_A_488 > (219) -777708.2298983998 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -2.5880 0.4313 0.7201 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3956 0.2373 -0.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7700 0.1004 -0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -1.0347 -1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6704 -0.9212 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 -2.2414 -0.3695 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3005 -2.6814 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -1.9630 0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6162 -0.6857 1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 -2.2992 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -1.5607 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 0.8754 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 2.1621 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 2.4636 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 3.3712 0.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 1.5169 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 1.8333 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 0.8362 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 1.2179 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 0.2812 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 -1.0675 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -1.4575 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -0.5191 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 -1.9608 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 1.2269 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 1.1169 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 0.8979 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -1.2344 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -0.1305 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -3.0724 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 -1.9149 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -2.6538 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -3.3738 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -2.1003 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -1.5678 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 0.1914 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 3.4473 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 2.8754 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 2.2619 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 0.5671 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -2.5051 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -0.8170 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -2.8536 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 21 1 0 1 25 1 1 2 26 1 6 27 3 1 0 4 28 1 6 29 5 1 0 6 30 1 6 31 7 1 0 8 32 1 1 33 10 1 0 34 10 1 0 35 11 1 0 36 12 1 0 37 14 1 0 38 17 1 0 39 19 1 0 40 20 1 0 41 22 1 0 42 23 1 0 43 24 1 0 M END > (220) 25E_3MTD_A_844 > (220) -978631.6994523582 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.7047 2.7375 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 1.4934 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.5799 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 0.3486 0.9559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -0.7495 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 -0.7317 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -2.0058 -0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -2.7107 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.0071 0.8278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.4326 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 0.4499 -1.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 1.7198 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 -0.6402 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -0.3833 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.2521 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 0.0088 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -0.2464 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 0.0080 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 0.1424 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 0.4014 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 3.3716 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 2.4674 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 3.3018 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.5534 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -3.7818 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 1.5268 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 2.3219 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 2.2834 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 -1.5654 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -0.7302 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.3585 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.1073 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -0.3462 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 0.1070 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 1.0919 2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 0.8141 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -0.5305 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 2 0 10 6 1 0 10 3 2 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 19 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 8 1 0 26 12 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 15 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 20 1 0 36 20 1 0 37 20 1 0 M END > (221) 25K_4MEN_A_202 > (221) -537261.5454183943 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.6161 0.2325 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.9485 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -1.2688 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.0828 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -0.4256 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 0.7450 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 1.0754 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 0.0011 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 1.2510 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -1.1052 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.6015 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -3.3918 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 2.1936 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 3.6053 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -1.6690 0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -0.3415 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 1.9090 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -1.6107 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 -2.1836 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 -0.6808 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 1.4018 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 1.9798 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -4.0353 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -3.5897 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 3.6146 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 4.0728 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 4.1824 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 2.7127 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 9 8 1 0 10 8 2 0 10 4 1 0 11 1 1 0 12 4 1 0 13 9 2 0 14 13 1 0 15 4 2 0 16 15 1 0 16 11 1 0 16 8 1 0 17 13 1 0 17 11 2 0 18 2 1 0 19 3 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 12 1 0 24 12 1 0 25 14 1 0 26 14 1 0 27 14 1 0 28 17 1 0 M END > (222) 25O_4MEQ_A_202 > (222) -463220.5860647161 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 4.7528 -0.1108 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 2.0671 1.6718 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -1.3211 0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -3.3874 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 0.1686 -0.3263 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.4982 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.8119 -0.3250 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 0.8964 -0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.1491 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 2.2580 0.3551 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -3.3721 0.8268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -1.4277 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -2.0514 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -1.3944 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 1.8935 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -2.1829 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -1.4935 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -0.1228 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -2.1032 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 0.9364 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 -0.1622 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 -0.0500 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0776 1.1431 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 2.2368 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 2.1379 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 0.4103 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 1.7603 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 0.3362 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -3.9074 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -3.7872 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -3.0569 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -1.8815 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 -1.0863 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 -0.9057 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1510 1.2221 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8129 3.1718 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 2.9923 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 9 6 1 0 12 9 2 0 13 12 1 0 14 13 2 0 14 1 1 0 15 10 1 0 15 7 1 0 15 6 1 0 15 2 1 0 16 12 1 0 16 4 2 0 17 16 1 0 17 5 1 0 18 8 1 0 18 5 1 0 18 3 2 0 19 17 2 0 19 11 1 0 19 3 1 0 20 8 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 21 1 0 34 22 1 0 35 23 1 0 36 24 1 0 37 25 1 0 M END > (223) 25Z_3RPR_A_529 > (223) -999726.0836763451 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.9669 -0.6372 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.0762 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 0.6855 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 0.0437 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -1.3189 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -1.8200 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -0.9681 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 0.3984 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.9113 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 2.2524 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 0.1740 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -1.3137 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -1.1760 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -0.8786 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.6305 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -2.0050 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -2.8855 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -1.3615 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 1.0850 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 2.4096 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 10 1 0 M END > (224) 261_2RB1_X_1001 > (224) -289675.82439766347 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.9665 -0.6376 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.0756 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 0.6861 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 0.0440 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -1.3186 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -1.8202 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -0.9687 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 0.3978 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 0.9112 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 2.2524 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -1.3137 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 0.1730 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -1.1771 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 0.6314 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -0.8774 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -2.0044 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -2.8858 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -1.3625 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 1.0841 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 2.4100 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 10 1 0 M END > (225) 261_5OMS_A_502 > (225) -289676.17511315376 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.4819 0.4679 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 -0.8076 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -1.7640 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -1.4422 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -0.1678 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 0.8037 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 2.1885 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -1.1209 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -0.5744 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 0.5480 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 1.5305 0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 1.2187 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -2.7569 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -2.1880 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 0.0755 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.9259 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 2.3176 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 2.3858 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -2.1984 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.7258 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 2 1 0 9 8 1 0 10 9 2 0 11 10 2 0 12 1 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 7 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 8 1 0 M CHG 2 10 1 11 -1 M END > (226) 263_2RBQ_A_1001 > (226) -297930.21114516235 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 0.4892 -0.7604 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -1.3569 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.6928 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 0.5846 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.1878 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.5271 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 1.2115 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 0.5412 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 -0.3632 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 -1.0500 -1.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -1.3128 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -2.3566 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -1.1664 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 1.1135 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 2.1840 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 1.9824 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 1.2973 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -0.0232 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 3 0 11 1 1 0 12 2 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 7 1 0 17 8 1 0 18 8 1 0 M END > (227) 264_2RBN_A_1001 > (227) -263204.3038185849 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.2407 -1.2569 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -1.1672 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 0.0652 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 1.2034 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 1.1272 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.1082 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -0.3062 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.8094 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 0.2689 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.5574 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -2.2078 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -2.0637 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 0.1351 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 2.1688 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 2.0320 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 1.3119 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.5229 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 1.0971 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -0.2765 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.2347 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 8 1 0 17 8 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (228) 268_2RBR_A_1001 > (228) -289667.2820377834 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 5.3240 -0.9539 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 0.0221 -0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.3496 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.3082 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 0.5794 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 0.0483 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -1.2195 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -1.9519 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -1.5812 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 1.9094 0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 2.1583 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 1.0797 0.3419 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 1.0606 0.4058 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0866 0.1921 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -0.6537 0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7184 -2.1355 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -2.4878 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 0.6059 -0.9137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6174 1.6715 -1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.1135 -0.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6635 0.7918 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -0.6367 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -1.0617 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 -1.9051 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 1.7441 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 2.0043 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 1.3203 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.9894 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 3.1193 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 2.0964 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9566 -0.5631 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -2.7524 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -2.3372 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -2.0764 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 -0.0957 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.8409 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 -0.9142 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 1.3704 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 5 1 0 11 10 2 0 12 11 1 0 12 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 13 1 0 19 18 1 0 20 18 1 0 20 15 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 3 1 0 26 3 1 0 27 3 1 0 28 8 1 0 29 11 1 0 13 30 1 1 15 31 1 1 32 16 1 0 33 16 1 0 34 17 1 0 18 35 1 6 36 19 1 0 20 37 1 6 38 21 1 0 M END > (229) 26A_2A9Z_A_1001 > (229) -654410.9581882822 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.9264 1.0681 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 1.6241 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.7781 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 0.3934 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -2.0182 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -0.5226 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.4910 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -1.2161 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -1.0866 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 0.7802 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 1.2597 0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 0.4955 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -0.7314 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -1.2126 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -0.5107 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -1.3258 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -2.0821 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 2.3785 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 0.2652 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 1.6899 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 1.6911 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 1.2525 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 2.4634 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 2.4313 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 1.6771 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 0.0094 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 0.4976 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -2.5853 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 0.1125 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -2.0691 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -0.4420 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.2165 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -1.3577 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -2.7121 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.5321 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 4 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 2 1 0 11 10 2 0 12 11 1 0 12 1 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 15 9 1 0 16 6 1 0 17 16 2 0 17 5 1 0 18 3 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 18 1 0 M END > (230) 26G_4MES_B_206 > (230) -491829.64243803 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -2.2373 0.5272 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1474 0.5836 -0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0689 1.6375 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -0.7238 -0.4955 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6368 -0.7921 -1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 -1.8830 -0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5679 -3.1187 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -1.9029 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3229 -0.6601 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -2.4599 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -1.7414 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 0.8178 0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 2.0494 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 2.2209 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 3.3946 0.2200 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 1.2340 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 1.4647 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.4502 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -0.8409 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 -1.7854 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -1.4659 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 -0.1942 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 0.7494 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -1.1916 0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 1.3019 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 0.6811 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 2.4677 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -0.8019 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 0.0384 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -1.7193 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -2.9974 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 -2.5889 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -3.5118 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -2.3913 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -2.0353 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 0.0041 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 3.1651 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 2.4564 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -2.7664 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -2.2092 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 0.0547 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 1.7398 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -0.3917 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 18 1 0 23 22 2 0 24 19 1 0 1 25 1 1 2 26 1 6 27 3 1 0 4 28 1 1 29 5 1 0 6 30 1 6 31 7 1 0 8 32 1 1 33 10 1 0 34 10 1 0 35 11 1 0 36 12 1 0 37 14 1 0 38 17 1 0 39 20 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 M END > (231) 26O_3NC4_A_998 > (231) -978634.5742266345 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 7.7261 -0.6640 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 -0.3751 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5612 0.8668 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7016 1.8204 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 1.5368 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 0.2894 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -0.0152 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -1.2576 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -1.5394 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 0.9317 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 0.6487 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -0.5948 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -0.9451 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.1891 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -0.7155 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -1.8393 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 0.1381 -0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -0.0416 -0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0892 1.2061 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 1.3038 -0.2863 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8989 2.7463 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 3.0334 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 0.2895 0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5793 0.3898 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 -1.1098 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3076 -2.0363 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 -1.2038 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8300 -2.4619 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -1.6282 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 -1.1210 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6109 1.0905 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 2.7890 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 2.2784 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -1.9972 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -2.5046 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 1.8929 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4000 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -1.9375 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 0.8135 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 1.0649 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.2602 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7729 1.0880 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 3.4324 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 2.9081 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7743 2.3214 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8907 0.4943 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9547 -0.4156 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9956 -1.3242 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -2.8794 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -1.1098 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -2.4398 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 20 1 0 24 23 1 0 25 23 1 0 26 25 1 0 27 25 1 0 27 18 1 0 28 27 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 13 1 0 39 14 1 0 40 17 1 0 18 41 1 6 20 42 1 6 43 21 1 0 44 21 1 0 45 22 1 0 23 46 1 1 47 24 1 0 25 48 1 6 49 26 1 0 27 50 1 1 51 28 1 0 M END > (232) 26Q_4MHS_A_901 > (232) -829001.2534471337 $$$$ RDKit 3D 52 53 0 0 0 0 0 0 0 0999 V2000 0.5005 -5.0140 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -3.6812 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -2.5340 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -1.9984 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -0.9409 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.0002 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -0.9525 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -0.3996 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 0.8002 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7843 0.6005 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 2.0436 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 2.1352 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 2.2836 -1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 1.9880 0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 1.9880 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9842 1.9977 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 0.7484 1.4013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2170 0.1682 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.1710 2.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 -0.2775 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1730 -0.5929 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 0.2938 -1.0514 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9313 -0.7292 -1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 0.8206 -1.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0447 1.2228 -2.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -5.0513 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -5.1339 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -5.8434 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -3.6684 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -3.5848 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -2.4074 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -0.5332 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -2.4019 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -0.5425 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 0.9731 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 0.4886 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -0.2922 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 1.4552 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 2.9359 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 1.9708 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 1.8755 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 2.9304 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 1.0047 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -0.3356 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -0.5634 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 1.7525 3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 -1.1913 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -1.0770 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 1.1278 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -0.4430 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 0.0066 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 1.6609 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 22 1 0 24 15 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 7 1 0 9 35 1 6 36 10 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 11 1 0 41 14 1 0 15 42 1 6 17 43 1 1 44 18 1 0 45 18 1 0 46 19 1 0 20 47 1 6 48 21 1 0 22 49 1 6 50 23 1 0 24 51 1 1 52 25 1 0 M END > (233) 26W_4MI9_A_901 > (233) -758734.2335464632 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 0.1843 -1.1516 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 1.0004 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -3.0371 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 0.4626 -1.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 -0.0008 1.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -0.8140 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 -1.7089 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 0.1410 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.7230 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -1.2117 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -0.1550 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 0.9703 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 1.9072 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 1.7402 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 0.6089 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -0.3385 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.8046 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3953 1.5839 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 0.2881 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -0.7905 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 -0.5808 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -2.4074 0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 -1.3003 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 1.1470 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 0.8193 0.2030 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 0.0099 -0.2157 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.5440 1.9797 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -3.3625 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -3.6310 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 -0.4687 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 0.9950 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6193 0.7389 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 -0.8976 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 1.0958 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 2.7776 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 2.4802 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 -1.2281 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 2.8127 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 2.3977 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -1.7854 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.4032 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 7 3 1 0 7 1 1 0 8 2 1 0 8 1 2 0 9 2 1 0 10 6 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 15 4 1 0 16 11 1 0 16 15 2 0 17 9 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 9 1 0 22 10 2 0 25 8 1 0 25 6 1 0 26 24 2 0 26 23 2 0 26 5 1 0 26 19 1 0 27 2 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 21 1 0 M END > (234) 26Z_3RPV_A_495 > (234) -1201984.8055637015 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -6.6796 2.5369 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 1.2769 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 1.0718 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 -0.1088 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 -1.0512 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -0.7637 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -1.7384 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -1.7857 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.7048 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -0.7046 0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4357 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 1.2727 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.6528 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -0.5784 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -1.4233 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -1.0260 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.1829 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 0.5602 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 1.8065 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 1.7988 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 2.9122 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 0.5466 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 0.1495 -0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -1.1156 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -1.9804 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -1.5867 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -2.5103 0.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -0.2750 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 1.0176 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 2.1943 1.1554 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 0.3717 0.5473 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7492 2.7272 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3874 2.4543 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 3.3826 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 1.8270 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6129 -0.2945 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3096 -1.9832 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 -2.7425 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -1.4476 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 0.5794 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 2.2248 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -2.3550 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.6508 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 2.7046 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 2.5670 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 3.2791 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 3.7262 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 -1.4945 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.2145 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 -3.3602 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 1 0 28 26 2 0 28 22 1 0 28 18 1 0 29 17 2 0 29 13 1 0 30 29 1 0 31 2 1 0 31 6 2 0 32 1 1 0 33 1 1 0 34 1 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 7 1 0 39 7 1 0 40 11 1 0 41 12 1 0 42 15 1 0 43 16 1 0 44 19 1 0 45 21 1 0 46 21 1 0 47 21 1 0 48 24 1 0 49 27 1 0 50 27 1 0 M END > (235) 27D_4M7I_A_1101 > (235) -873801.5413689822 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 2.0972 -1.6289 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -2.7543 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -0.3947 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -0.4209 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 0.7559 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 1.9744 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 2.0198 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 0.8343 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -0.1815 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -0.0937 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 1.1174 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 1.2553 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 0.1750 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 0.3051 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 0.4085 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.0333 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.4145 0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -1.1641 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.9085 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -1.3785 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 0.7383 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 2.8916 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 2.9539 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 1.9380 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 2.1898 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.8600 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -2.2445 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -2.0996 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 3 0 16 13 1 0 17 9 1 0 17 1 1 0 18 16 2 0 18 10 1 0 19 9 2 0 19 8 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 11 1 0 25 12 1 0 26 16 1 0 27 17 1 0 28 18 1 0 M END > (236) 27F_4BU8_A_2165 > (236) -512739.89716939157 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 0.2880 -3.6909 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 -2.2819 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -2.2733 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 -1.7270 0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7619 -0.3607 -0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1546 -1.6772 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -2.6520 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -1.7733 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -0.3466 -0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6857 -0.1524 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 0.6943 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 2.0786 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 2.7308 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 4.0924 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 2.1486 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 0.8982 0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3801 0.7850 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.5271 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.3087 1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 0.5195 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 0.7560 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 0.7270 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 0.4606 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 0.4431 -0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 0.2223 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 0.2506 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -3.9675 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -3.7190 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -4.4262 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -1.6511 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 -1.2619 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -2.8410 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -2.7287 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -0.4259 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -1.0403 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -3.1169 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -3.4415 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -2.0859 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 -1.8200 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 0.8429 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 -0.2753 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -0.8828 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 0.4049 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 0.6732 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 2.5372 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 4.0684 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 4.8085 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 4.4411 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 2.8984 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 1.8856 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 1.0525 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 0.9604 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 0.9068 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 0.2475 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 0.0142 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 0.0656 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 4 6 1 1 7 4 1 0 8 7 1 0 9 8 1 0 9 5 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 1 0 16 5 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 20 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 5 34 1 6 35 6 1 0 36 7 1 0 37 7 1 0 38 8 1 0 39 8 1 0 40 10 1 0 41 10 1 0 42 10 1 0 43 11 1 0 44 11 1 0 45 12 1 0 46 14 1 0 47 14 1 0 48 14 1 0 49 15 1 0 50 15 1 0 16 51 1 1 52 21 1 0 53 22 1 0 54 24 1 0 55 25 1 0 56 26 1 0 M END > (237) 27H_4MG7_B_601 > (237) -726735.1117487033 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 4.4277 -1.8096 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.2659 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 0.2593 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 0.8144 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 0.3611 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 1.0334 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 2.0011 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 0.4632 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 1.0896 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 0.5941 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 -0.5418 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -1.0660 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -1.1730 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -0.6741 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -1.4319 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -1.5073 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -2.8961 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.6691 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -1.5915 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 0.6792 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 0.5955 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 0.4603 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 1.9094 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 1.9687 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 1.0838 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.5418 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -2.0514 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -1.1602 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 14 8 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 9 1 0 25 10 1 0 26 12 1 0 27 13 1 0 28 14 1 0 M END > (238) 27K_4MG9_B_601 > (238) -410229.34936955216 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 5.5659 0.3081 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.6979 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 -0.6942 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -1.4564 0.0549 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 2.4121 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 1.6884 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 0.3699 -0.0874 S 0 0 0 0 0 6 0 0 0 0 0 0 0.6516 -1.3194 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 0.4676 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.0918 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 1.1061 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -0.5876 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -0.8798 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -1.8472 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -1.4635 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -0.1190 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 0.8480 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 0.4751 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 1.4391 -0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -0.7950 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 2.6216 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 3.0872 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -2.3220 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 1.4102 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0384 -0.1716 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -2.8954 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -2.1872 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.8856 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 1.2082 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -0.6694 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -1.7237 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 7 3 2 0 7 6 2 0 9 7 1 0 10 4 1 0 10 1 2 0 11 10 1 0 11 5 1 0 11 2 2 0 12 8 1 0 12 4 2 0 12 2 1 0 13 8 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 7 1 0 17 16 1 0 18 17 2 0 18 13 1 0 19 1 1 0 20 1 1 0 21 5 1 0 22 5 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 14 1 0 27 15 1 0 28 17 1 0 29 18 1 0 30 20 1 0 31 20 1 0 M CHG 2 4 1 19 -1 M END > (239) 27Z_3RPY_A_470 > (239) -1056905.0011800928 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -3.7359 0.1763 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 0.3803 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 1.4151 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -0.4569 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -0.2581 -1.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -0.9388 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -0.4141 -2.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.6102 -2.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 0.7217 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 1.6036 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 2.5900 0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 2.5485 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 1.7013 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 0.2922 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.6058 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -1.8601 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -2.2383 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -3.4518 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.3577 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.1076 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -0.6638 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.0250 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 1.0713 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 2.0509 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -1.7742 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 3.0822 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 3.5743 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 2.1113 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 2.1377 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 1.7242 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -0.3140 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -2.5411 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -3.9495 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -1.6652 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 0.5691 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 10 3 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 6 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 19 1 0 35 20 1 0 M END > (240) 28C_4M7B_A_1202 > (240) -559798.0453211825 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 4.5020 1.9693 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 1.1325 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 0.8405 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -0.0134 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -0.3276 2.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.5833 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -1.5321 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 0.5848 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -0.2675 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -0.7571 -1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -1.4799 -1.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0573 -2.4031 -0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9600 -3.2587 0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -0.5920 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 0.7138 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.4872 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 2.7832 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 0.9627 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 1.7155 0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 -0.3372 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -1.1037 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 2.0694 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 1.2796 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.1001 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.9779 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -2.1515 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 0.7996 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -2.1103 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -3.0609 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -2.7262 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 1.1424 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 3.0347 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 2.5860 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -0.7300 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -2.1080 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 2 1 0 9 8 2 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 16 2 0 19 18 1 0 20 18 1 0 21 20 2 0 21 14 1 0 22 1 1 0 23 3 1 0 24 5 1 0 25 7 1 0 26 7 1 0 27 8 1 0 11 28 1 6 12 29 1 6 30 13 1 0 31 15 1 0 32 17 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M END > (241) 28E_6AWT_B_201 > (241) -647646.0422172615 $$$$ RDKit 3D 62 64 0 0 0 0 0 0 0 0999 V2000 1.3954 -1.5318 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -1.0151 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 0.1030 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.6959 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 0.1019 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.0098 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 -1.5800 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -1.8268 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -2.3297 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -2.5411 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -2.3178 0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -1.8073 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -1.5768 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 2.0761 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 3.1135 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 2.7353 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 2.9754 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 2.4188 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 1.5776 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 1.3878 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 1.9699 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 0.9335 -1.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 0.5707 -0.6678 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.4228 -0.5726 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 0.4966 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 2.0028 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 0.6571 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 0.8354 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -1.6157 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -2.8044 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -0.5484 -2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.1186 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -2.3681 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 0.5583 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 -1.6352 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -2.5197 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 -2.8954 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 -2.3319 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 2.2193 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.2486 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 3.0973 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 4.1094 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 3.5859 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 2.5810 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 0.7446 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 1.7918 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 0.1242 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1202 1.9610 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 1.9295 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 2.9017 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 0.3286 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 0.4116 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 1.9004 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -3.1708 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -3.6218 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -2.5132 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.3117 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -0.9607 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -0.2223 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -2.8002 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -2.6507 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -1.2953 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 12 7 1 0 13 12 2 0 14 4 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 3 1 0 28 27 1 0 29 2 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 1 1 0 34 5 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 43 17 1 0 44 18 1 0 45 20 1 0 46 21 1 0 47 22 1 0 48 26 1 0 49 26 1 0 50 26 1 0 51 28 1 0 52 28 1 0 53 28 1 0 54 30 1 0 55 30 1 0 56 30 1 0 57 31 1 0 58 31 1 0 59 31 1 0 60 32 1 0 61 32 1 0 62 32 1 0 M END > (242) 28Q_4MK8_A_602 > (242) -1117182.787682827 $$$$ RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 -7.3599 0.0561 0.4722 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.6417 0.6065 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 -1.3632 0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3214 0.7296 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9364 0.6209 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -0.4769 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -0.5818 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 0.3966 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 1.4857 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 1.6024 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 0.3349 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -0.6395 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -0.6321 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -1.8422 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -1.8611 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.6408 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 0.5772 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.5663 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 1.8367 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 3.0121 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 3.0860 -1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 4.1306 -0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 4.2532 0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 3.2060 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 1.9683 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -3.1748 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 -3.9663 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -2.9634 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -3.9922 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -3.0237 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -3.1333 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 0.7356 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6996 1.5533 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -1.2503 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.4436 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 2.2540 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 2.4523 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.1623 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.5012 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -0.6133 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 1.4891 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 4.9717 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 3.3335 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8821 1.1369 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 -4.3387 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -3.3397 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -4.8206 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -3.9336 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -2.4385 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -2.4140 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -4.1886 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -4.9423 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -3.4484 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -2.3325 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -3.1221 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -4.0929 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 0.2442 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 0.5285 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9903 1.7986 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 1 0 24 23 2 0 25 19 2 0 25 24 1 0 26 15 1 0 27 26 1 0 28 26 1 0 29 26 1 0 30 14 1 0 31 30 1 0 32 1 1 0 33 4 1 0 34 6 1 0 35 7 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 18 1 0 42 22 1 0 43 24 1 0 44 25 1 0 45 27 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 28 1 0 50 28 1 0 51 29 1 0 52 29 1 0 53 29 1 0 54 31 1 0 55 31 1 0 56 31 1 0 57 32 1 0 58 32 1 0 59 32 1 0 M END > (243) 28V_4MKB_A_601 > (243) -1126473.2675437543 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 2.2911 -3.2301 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -1.7973 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -2.4192 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -2.0195 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -1.7200 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -1.3494 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -1.4398 1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -1.8388 1.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -0.9182 -0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 0.2462 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 1.1844 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 1.4277 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 1.3205 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 1.4468 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 1.7219 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 1.8786 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 1.7334 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 1.8226 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.2793 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 1.3754 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 1.6510 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 0.5053 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -3.9908 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -3.4999 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -1.0790 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -1.5573 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -2.6209 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -1.7403 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -1.9571 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 -1.4891 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 0.7410 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 2.1187 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 1.1007 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 2.1057 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 1.8402 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 2.0372 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 1.0722 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 1.2436 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 1.7283 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 14 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 10 2 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 5 1 0 29 8 1 0 30 9 1 0 31 11 1 0 32 11 1 0 33 13 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 20 1 0 39 21 1 0 M END > (244) 292_1VYW_A_2300 > (244) -587524.451282564 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 3.4947 0.3143 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -0.8338 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -1.2379 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.4721 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 0.6857 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 1.0719 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 1.5082 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 1.1190 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 2.2709 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 3.3538 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 2.9170 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -0.1845 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.4290 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -1.6875 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -2.6790 0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.4483 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 -1.2320 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -1.5800 -0.1579 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 0.6005 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -2.1346 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -0.7687 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 1.9665 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 2.3632 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 3.6057 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 0.3371 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -1.9164 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -3.2839 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.0900 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 2 0 11 7 1 0 12 8 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 2 1 0 19 1 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 9 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 16 1 0 28 17 1 0 M END > (245) 29B_3ROC_A_402 > (245) -504613.8292662778 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -5.3703 1.3060 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -1.4306 0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -2.7421 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 0.1999 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8939 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 -1.0858 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 0.5806 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 0.0487 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -1.1344 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -1.2395 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -0.1537 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 1.0422 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.1349 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -0.2078 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -1.6226 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 -0.3759 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 -0.3783 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 0.8098 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 2.0170 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 2.0388 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 0.8409 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 1.4178 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 2.2616 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 1.0543 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -2.2685 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 -0.9180 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 -1.3838 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 -1.8987 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 -0.1887 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 1.5235 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 0.6791 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -2.0006 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -2.1748 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.8880 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 2.0757 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -1.3281 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7199 0.8107 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 2.9442 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 2.9641 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 6 4 1 0 7 4 1 0 8 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 14 5 2 0 14 2 1 0 15 3 2 0 15 2 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 21 5 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 6 1 0 27 6 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 9 1 0 33 10 1 0 34 12 1 0 35 13 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 20 1 0 M END > (246) 29F_5AKU_B_2164 > (246) -553560.1461213755 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 3.7438 0.7368 -0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.3292 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -0.1500 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -1.2572 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.0987 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 0.1920 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 -2.1898 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 1.1171 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 1.2918 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 0.2233 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 1.4767 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 0.8563 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -0.3682 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -1.2820 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -2.2576 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -1.8803 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 1.9792 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 2.2912 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 2.0946 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 1.2693 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 2.0123 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 5 1 0 8 3 1 0 9 8 2 0 9 6 1 0 10 6 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 4 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 11 1 0 20 11 1 0 21 11 1 0 M END > (247) 2A9_2YEA_A_1224 > (247) -336898.9328864983 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 3.6842 1.6753 -0.1374 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.1488 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 1.8407 -1.0412 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 1.4461 1.0653 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -0.3389 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 -1.1384 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -0.8950 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -1.7014 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -2.7174 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -1.2612 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -2.2416 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -1.8976 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 0.0804 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 0.4258 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -0.5552 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 -0.1452 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9028 1.1868 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 -0.9582 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 -0.0408 -0.0234 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 1.4189 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 2.7604 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 -0.6522 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.5048 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -0.9033 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 -2.2030 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -0.0503 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -3.2771 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -2.6741 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 0.8631 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 1.4618 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -2.0269 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 3.5174 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 2.9109 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 2.8630 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 12 2 0 16 15 1 0 17 16 1 0 18 16 2 0 19 18 1 0 20 19 1 0 20 17 2 0 21 20 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 11 1 0 28 12 1 0 29 13 1 0 30 14 1 0 31 18 1 0 32 21 1 0 33 21 1 0 34 21 1 0 M END > (248) 2B2_4M3B_A_301 > (248) -893935.2460210393 $$$$ RDKit 3D 34 33 0 0 0 0 0 0 0 0999 V2000 -0.7940 -0.9041 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -0.1680 -0.1232 P 0 0 1 0 0 5 0 0 0 0 0 0 -1.3748 -0.8380 -1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 1.5147 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 1.4692 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 0.5102 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.8813 0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.2948 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 1.0039 0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 1.9299 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 1.2857 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.7258 -1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.9706 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -1.9668 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 2.2656 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 1.7772 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 1.1654 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 2.4671 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 0.5775 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 0.8043 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 -0.9726 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -1.0596 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 -1.5714 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 0.9799 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 2.5838 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 2.5295 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 2.0582 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 0.7318 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 0.6016 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.6742 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.2565 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -2.9622 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -1.6820 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.2649 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 6 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 8 1 0 13 12 1 0 14 13 1 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 14 1 0 M CHG 2 3 -1 7 1 M END > (249) 2BW_4MR8_A_507 > (249) -636534.6821227652 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 2.4274 -1.1001 1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -0.5279 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -1.0319 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 1.0578 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 1.6028 -0.1178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1463 0.9609 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 0.5260 -1.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -0.4846 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -0.5139 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -1.8429 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 0.0697 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 1.4213 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 1.4735 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 1.3752 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 2.6970 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.0795 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 1.6604 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 0.1352 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 1.3554 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 0.4545 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -0.8005 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -1.2456 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -1.8185 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -2.5617 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -2.1912 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -0.5315 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 0.0561 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 11 1 0 12 5 1 0 13 4 1 0 14 4 1 0 5 15 1 6 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 9 1 0 21 9 1 0 22 9 1 0 23 10 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 M CHG 2 3 -1 7 1 M END > (250) 2BX_4MR9_A_501 > (250) -373146.72424879787 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 2.7383 -1.7327 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -0.3687 0.4811 S 0 0 0 0 0 6 0 0 0 0 0 0 2.6965 0.5679 1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.2519 -1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 1.3522 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 0.9105 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 0.0480 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -0.5864 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 0.8673 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -0.3538 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 0.8362 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 0.8678 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -0.2921 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -1.4842 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -1.5118 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -0.2187 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 0.9896 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 0.9262 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 2.0716 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 -0.7006 -0.3730 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -1.2502 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -0.4973 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.8901 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.0125 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 1.8032 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 0.3465 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -0.7506 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -1.2190 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 -1.1987 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 0.1853 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 0.2612 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 1.7393 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 1.1922 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 1.7150 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.7810 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -2.3889 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -2.4213 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0633 2.1946 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 1.9054 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9407 2.9759 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 -2.2884 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 1 0 21 16 2 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 9 1 0 34 11 1 0 35 12 1 0 36 14 1 0 37 15 1 0 38 19 1 0 39 19 1 0 40 19 1 0 41 21 1 0 M END > (251) 2D1_4M3F_A_301 > (251) -1029542.8506632729 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 2.5228 1.1051 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.2657 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -0.6775 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 0.2602 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 1.6121 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 2.0314 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 1.5212 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -0.8821 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 0.2966 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -0.5325 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 0.6471 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -0.2198 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.6905 -1.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 -1.0928 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 -0.0957 0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -2.4719 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -1.7221 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 2.3424 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 3.0783 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 0.7393 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 -1.2521 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -0.5678 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -1.6934 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.0831 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 0.7018 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 -1.1913 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 -1.0983 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 1.1855 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 0.2893 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 1.3348 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -2.9209 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -2.8978 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -2.6803 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 11 10 1 0 12 4 1 0 13 12 2 0 14 2 1 0 15 12 1 0 15 10 1 0 15 9 1 0 16 14 1 0 17 3 1 0 18 5 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 11 1 0 31 16 1 0 32 16 1 0 33 16 1 0 M END > (252) 2DL_2XDL_A_1225 > (252) -469656.5594120676 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -3.5163 -2.7223 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 -1.5617 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 -0.5811 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 -1.0432 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 0.0190 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7687 0.1609 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2580 1.4262 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 2.5223 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0382 2.3944 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 1.1242 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 0.7071 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 -1.1397 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -2.1143 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -1.8081 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.5015 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.0574 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -0.8569 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -1.9929 -0.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -2.7780 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -2.4001 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -1.2393 -0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.4214 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 0.7224 0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 1.9461 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 2.8502 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 3.1328 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 1.9478 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 1.0199 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.4831 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 0.1711 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 -2.0071 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4258 -0.6829 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3257 1.5810 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 3.4915 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 3.2361 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -3.1227 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -2.5716 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -3.7003 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 -3.0135 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.4517 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 1.7392 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 3.8131 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 2.3543 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 2.2596 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 1.4165 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 0.0881 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 1.5221 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 1.4929 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 0.9294 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 11 3 2 0 12 2 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 23 1 0 28 27 1 0 29 15 1 0 30 29 2 0 30 12 1 0 31 4 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 13 1 0 37 14 1 0 38 19 1 0 39 20 1 0 40 24 1 0 41 24 1 0 42 25 1 0 43 25 1 0 44 27 1 0 45 27 1 0 46 28 1 0 47 28 1 0 48 29 1 0 49 30 1 0 M END > (253) 2F5_4MVH_B_808 > (253) -847223.824557279 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3020 0.7919 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.1758 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -1.1240 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -0.1099 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2371 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 -1.0294 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 2.4781 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 1.0814 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -0.5384 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 -1.4354 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 0.3208 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 0.8132 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 -1.8037 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -1.7931 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -0.3929 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -2.1900 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -1.5855 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 3.1662 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 2.6512 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 2.6491 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -2.4383 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 0.9494 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 8 7 1 0 8 4 1 0 8 1 2 0 9 3 1 0 9 2 1 0 9 1 1 0 10 6 2 0 10 5 1 0 11 6 1 0 12 11 1 0 12 5 2 0 13 2 1 0 14 2 1 0 15 2 1 0 16 3 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 7 1 0 21 10 1 0 22 11 1 0 M END > (254) 2F6_4P58_A_301 > (254) -332715.1297755398 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.5005 2.4505 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 2.1406 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 0.6813 0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6492 -0.2022 1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -1.1386 0.4187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0752 -1.3224 0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.3741 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 0.9383 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 1.5352 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 2.8450 -0.5045 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 1.0386 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -0.2723 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -0.7806 -0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -1.0465 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 -2.3777 0.4007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -2.4952 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.6145 -0.9025 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3026 -1.6247 -1.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 0.1885 -0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2577 -0.7103 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 2.0184 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 2.3161 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 2.8049 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 0.6053 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -2.1221 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 -1.7642 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4343 -0.1696 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -3.4205 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.0510 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -1.9471 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 1.0314 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -0.2288 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 1 26 13 1 0 27 13 1 0 28 16 1 0 17 29 1 6 30 18 1 0 19 31 1 6 32 20 1 0 M END > (255) 2FA_1PK9_C_308 > (255) -667379.9270669624 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.5003 2.4503 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 2.1409 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.6819 0.9938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6504 -0.2021 1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -1.1385 0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0751 -1.3220 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -0.3738 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 0.9387 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 1.5353 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 2.8452 -0.5033 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 1.0385 -0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -0.2725 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.7813 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -1.0464 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -2.3777 0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -2.4950 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.6151 -0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3018 -1.6258 -1.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 0.1885 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2576 -0.7100 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 2.0185 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 2.3162 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 2.8057 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 0.6067 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -2.1221 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 -1.7652 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 -0.1709 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -3.4203 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.0500 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 -1.9481 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 1.0311 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 -0.2280 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 1 26 13 1 0 27 13 1 0 28 16 1 0 17 29 1 6 30 18 1 0 19 31 1 6 32 20 1 0 M END > (256) 2FA_1Z35_A_300 > (256) -667377.787008615 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.1578 -0.4514 1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -1.3724 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.8079 0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6980 0.5088 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 1.2645 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2979 1.3288 0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 0.3077 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -0.9779 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -1.6677 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -2.9605 -0.6025 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -1.2838 -0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -0.0004 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.3938 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 0.8685 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 2.2057 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 2.4317 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 0.6218 -1.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3218 1.5008 -2.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -0.6223 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7704 -0.3687 -1.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 0.3673 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 -2.2782 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -1.6128 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -1.4337 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 2.2922 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 1.3579 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.2779 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 3.3912 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 0.3155 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 1.1840 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -1.4966 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -0.2470 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 6 26 13 1 0 27 13 1 0 28 16 1 0 17 29 1 6 30 18 1 0 19 31 1 6 32 20 1 0 M END > (257) 2FA_2PKK_A_501 > (257) -667373.9436419372 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.4986 2.4488 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 2.1454 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 0.6866 0.9922 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6478 -0.1956 1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.1361 0.4215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0745 -1.3211 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.3737 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 0.9392 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 1.5349 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 2.8452 -0.4995 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 1.0370 -0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -0.2745 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -0.7843 -0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -1.0476 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 -2.3790 0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -2.4951 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -0.6170 -0.9008 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3064 -1.6307 -1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 0.1881 -0.3776 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2589 -0.7105 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 2.0173 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 2.3255 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 2.8100 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 0.6143 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 -2.1184 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -1.7688 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 -0.1745 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -3.4201 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 0.0466 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -1.9516 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 1.0282 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -0.2287 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 1 26 13 1 0 27 13 1 0 28 16 1 0 17 29 1 6 30 18 1 0 19 31 1 6 32 20 1 0 M END > (258) 2FA_4DC3_B_401 > (258) -667377.4848396189 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.5004 2.4505 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 2.1409 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.6816 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6495 -0.2017 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -1.1386 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0753 -1.3223 -0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -0.3739 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.9385 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 1.5353 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 2.8451 0.5042 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 1.0388 0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -0.2722 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -0.7805 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -1.0464 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -2.3777 -0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -2.4952 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -0.6155 0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3021 -1.6263 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 0.1884 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2577 -0.7099 0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 2.0183 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 2.3166 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 2.8052 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 0.6057 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -2.1220 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -1.7644 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -0.1699 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -3.4206 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 0.0495 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -1.9481 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 1.0310 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 -0.2278 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 6 26 13 1 0 27 13 1 0 28 16 1 0 17 29 1 1 30 18 1 0 19 31 1 1 32 20 1 0 M END > (259) 2FA_4UBE_A_401 > (259) -667372.7753296212 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -1.4193 4.6067 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 3.5287 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 3.5122 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 2.3847 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 1.4941 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 2.0995 -1.6462 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 0.3386 0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2813 0.6735 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 1.8064 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 2.4160 2.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -1.0167 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -1.2901 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -2.5485 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.5644 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -3.2915 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -2.0276 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -4.7681 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -5.8332 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 0.2357 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 0.2712 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 0.1695 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 0.0326 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -0.0057 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.0929 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 -0.1385 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -0.9561 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 -1.0660 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 -0.3691 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 0.4303 -1.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 0.5481 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 5.3869 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 5.0289 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 4.2159 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 1.8598 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 3.1512 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -0.5240 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -2.7700 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -4.0520 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 -1.8089 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 -5.6059 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -6.6791 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -6.0901 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 0.3824 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 0.2026 4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -0.0228 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 0.0368 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -1.5536 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7308 -0.4617 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 1.2263 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 2 1 0 7 5 1 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 7 11 1 6 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 17 1 0 19 7 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 23 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 25 1 0 31 1 1 0 32 1 1 0 33 1 1 0 34 10 1 0 35 10 1 0 36 12 1 0 37 13 1 0 38 15 1 0 39 16 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 20 1 0 44 21 1 0 45 22 1 0 46 24 1 0 47 26 1 0 48 28 1 0 49 30 1 0 M END > (260) 2FB_4B72_A_1503 > (260) -1026598.731601863 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7596 2.2854 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 1.7556 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.2891 0.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8482 -0.6272 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -1.3557 0.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0130 -1.4369 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -0.4190 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 0.8973 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 1.5732 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 2.8898 -0.3041 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 1.1465 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 -0.1673 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -0.6037 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -1.0213 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -2.3796 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -2.5786 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -0.6654 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.0182 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4242 -0.8437 -0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 1.8916 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 1.8125 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 2.3663 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.0880 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -2.4000 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 -1.5866 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 0.0646 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -3.5457 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.1078 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -1.3634 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 0.8974 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -1.6350 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 5 24 1 1 25 13 1 0 26 13 1 0 27 16 1 0 28 17 1 0 29 17 1 0 18 30 1 6 31 19 1 0 M END > (261) 2FD_1PKE_A_446 > (261) -620145.3085334678 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7601 2.2853 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.7565 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.2894 0.8294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8457 -0.6253 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -1.3563 0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0135 -1.4376 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -0.4193 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.8969 -0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.5734 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 2.8898 -0.3044 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 1.1472 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 -0.1664 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.6022 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -1.0211 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -2.3795 0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -2.5791 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.6682 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.0194 -0.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4250 -0.8439 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 1.8913 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 1.8149 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 2.3666 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 0.0879 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 -2.4003 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 -1.5852 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 0.0663 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 -3.5464 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 0.1042 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -1.3675 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 0.8958 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -1.6355 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 16 6 1 0 17 5 1 0 18 17 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 5 24 1 1 25 13 1 0 26 13 1 0 27 16 1 0 28 17 1 0 29 17 1 0 18 30 1 6 31 19 1 0 M END > (262) 2FD_1Z34_A_300 > (262) -620144.910963097 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.4102 0.8336 -0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2736 1.8447 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -0.5237 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3636 -1.3105 -0.2334 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -1.3111 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6116 -1.1246 1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -1.0359 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0597 -1.5581 -0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 0.4677 -1.1434 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4777 0.9813 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 1.3382 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 1.3907 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 0.9414 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 2.7038 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.3626 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -2.3737 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2062 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.5477 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -1.6145 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 0.5427 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 0.9252 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 2.3511 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 1.7452 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 1 13 1 6 14 2 1 0 3 15 1 1 5 16 1 6 17 6 1 0 7 18 1 6 19 8 1 0 9 20 1 6 21 11 1 0 22 11 1 0 23 12 1 0 M END > (263) 2FG_4MOL_C_703 > (263) -446586.4488209754 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -6.6042 -2.0762 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 -1.1243 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -0.9077 0.6403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 0.0228 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 0.5335 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 -0.1624 -0.9241 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 0.3705 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 -0.1916 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 0.1180 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 0.9885 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 1.5563 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 1.2497 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 1.3771 0.5321 S 0 0 1 0 0 6 0 0 0 0 0 0 2.0846 2.7557 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 0.8402 1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 0.5084 -0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -0.9090 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -1.3048 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -1.1176 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 0.1532 -0.6227 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.8405 -1.4039 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -1.5010 0.5275 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0111 -2.8253 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 -2.5673 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4394 -1.5527 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 1.2721 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -0.8663 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -0.2913 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 2.2373 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 1.6916 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 0.9827 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.3846 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -1.2646 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -2.3579 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -0.6901 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 2 1 0 6 5 2 0 7 4 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 2 0 14 13 2 0 13 15 1 1 16 13 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 19 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 5 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 12 1 0 31 16 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 M CHG 2 6 1 15 -1 M END > (264) 2G1_4M3G_A_301 > (264) -1167125.969050681 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.7062 -1.7831 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -1.1018 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -1.6813 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 -0.8767 -0.9135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 0.2577 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 1.4181 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 0.1654 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 1.4281 0.6776 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 0.6656 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 1.5317 0.4997 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -0.5351 -0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -0.8846 -0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 0.0405 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -0.1124 -0.2621 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -1.8089 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -2.1393 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -1.0864 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -2.6284 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -2.6190 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 1.1511 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 2.2692 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 1.7106 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -2.0297 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -2.4828 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -1.8604 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 7 2 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 6 1 0 21 6 1 0 22 6 1 0 23 15 1 0 24 15 1 0 25 15 1 0 M END > (265) 2GA_2YE7_A_1224 > (265) -1082438.1055566617 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 -4.3999 -0.3186 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6029 -1.0181 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 -2.2887 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -2.9103 0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9392 -2.2838 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1069 -2.9409 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8090 -1.1094 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 -0.4580 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4424 0.8061 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 1.4678 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 0.9169 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 1.6619 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 1.0000 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 3.0437 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 3.7312 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 3.0451 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 3.7707 0.6281 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 1.6676 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 0.8090 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -0.3782 0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 1.4496 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 0.9229 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -0.4184 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 1.7974 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 1.3353 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -0.0004 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -0.8725 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -2.2164 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -2.8585 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3221 -4.0306 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 -1.9930 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 -0.5510 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7160 -0.5415 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1577 0.2596 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.7563 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 -2.7979 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7958 -2.5764 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1749 -3.8786 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 1.2232 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 2.4271 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -0.0688 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 3.5802 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 4.7975 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 2.4419 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -1.1060 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 2.8440 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 2.0380 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -2.7767 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -1.9895 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 -2.4654 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7310 -0.9303 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7139 0.4726 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0852 -1.1580 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1091 -0.2604 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 0.3898 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3515 1.2386 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 8 2 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 16 2 0 18 13 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 23 1 0 27 26 2 0 28 27 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 31 1 0 32 26 1 0 33 32 1 0 34 32 1 0 35 1 1 0 36 3 1 0 37 6 1 0 38 6 1 0 39 9 1 0 40 10 1 0 41 13 1 0 42 14 1 0 43 15 1 0 44 21 1 0 45 23 1 0 46 24 1 0 47 25 1 0 48 28 1 0 49 31 1 0 50 31 1 0 51 33 1 0 52 33 1 0 53 33 1 0 54 34 1 0 55 34 1 0 56 34 1 0 M END > (266) 2GU_4N3R_A_1402 > (266) -959608.2464257289 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 4.6385 -2.1638 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -3.1286 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -2.8044 -2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.5117 -2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -0.5472 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -0.8671 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 0.1858 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1450 1.2254 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 0.7884 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 1.6245 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 2.3643 0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 2.2849 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 3.1779 -0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 1.0581 0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 0.7273 0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2185 -0.5066 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -0.7372 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -0.9219 0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5193 0.3063 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 0.5355 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -1.1723 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -0.2454 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -0.5027 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -1.7486 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -2.6387 1.2189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -2.3558 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 1.6222 -0.8142 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 2.5417 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1247 2.3839 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6104 1.1877 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8206 0.2575 -0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 0.4959 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3316 -2.0965 0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -2.4207 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 -4.1351 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 -3.5571 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -1.2536 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 0.4607 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -0.3031 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5088 0.6212 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2412 1.5702 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 -0.1291 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 1.9172 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 0.7941 2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 2.4710 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 1.6035 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.3815 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -0.3677 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.6235 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 0.1170 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.7967 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.1627 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 1.1871 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 1.4195 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -0.3274 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 0.6982 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -3.1274 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 3.4382 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7727 3.1400 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6692 0.9562 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 -2.9899 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0053 -1.4372 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 14 7 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 15 1 0 21 18 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 28 27 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 32 23 1 0 33 24 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 7 39 1 1 40 9 1 0 41 9 1 0 42 9 1 0 43 10 1 0 44 10 1 0 45 10 1 0 15 46 1 6 47 16 1 0 48 16 1 0 49 17 1 0 50 17 1 0 18 51 1 1 52 19 1 0 53 19 1 0 54 20 1 0 55 20 1 0 56 22 1 0 57 26 1 0 58 28 1 0 59 29 1 0 60 30 1 0 61 33 1 0 62 33 1 0 M END > (267) 2GY_4N4V_B_1402 > (267) -899545.5733617245 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -6.3686 0.1106 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 0.6266 -0.2033 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.6305 1.9350 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 0.5174 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -0.6057 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -0.7109 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 0.3068 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 1.4345 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 1.5422 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -0.4413 1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 -0.1038 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 -0.3862 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -0.6518 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -0.8976 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 0.0532 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -0.1585 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -2.0626 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -2.2614 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -1.3201 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -1.5748 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -2.1429 -1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 -1.1475 0.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 -1.2387 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 0.0253 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 1.2351 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 1.5894 0.5315 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8213 1.0310 1.1083 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 2.3146 -0.5902 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -1.3710 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -1.5824 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.2180 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 2.2281 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 2.4055 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 -1.4007 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 -0.6511 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 0.9684 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 0.9585 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 0.6039 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -2.7941 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -3.1473 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 -0.6545 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -2.0796 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.4305 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 0.2439 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 -0.1211 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 3 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 24 1 0 45 24 1 0 M END > (268) 2H2_4M3D_A_301 > (268) -1109512.1761402464 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.5071 -0.6004 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5013 0.3133 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.7549 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1430 1.2346 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9878 0.2408 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2201 -1.4410 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5218 -1.3176 -1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -1.3223 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 1.6782 -0.1360 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.3845 -1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -1.1043 1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -0.0310 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -0.4327 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 1.3231 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -0.4091 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 0.6657 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 2.2335 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 0.4966 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -2.4870 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -1.4427 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.8090 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 0.5296 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 0.6638 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 4 1 0 5 2 1 0 6 1 1 0 7 6 1 0 8 1 1 0 9 3 1 0 10 4 1 0 11 6 1 0 11 5 1 0 12 2 1 0 1 13 1 6 14 2 1 0 15 2 1 0 3 16 1 1 4 17 1 1 5 18 1 1 6 19 1 1 20 7 1 0 21 8 1 0 22 10 1 0 23 12 1 0 M END > (269) 2H5_4MOR_B_802 > (269) -446587.1119909602 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.9006 -2.9992 2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -2.4808 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -1.8429 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 -1.4937 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 -2.7110 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -0.6540 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -0.3147 -0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0258 -1.1322 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -0.5673 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -1.5493 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -0.9587 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -2.7309 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.6639 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 1.6792 -0.5233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8087 2.9332 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 1.1663 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1363 1.8939 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 3.1972 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 4.0364 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 3.6084 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -2.1861 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -3.4337 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -3.7600 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -1.7293 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 -3.3013 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.5345 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -0.7807 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -1.0027 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -2.4087 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -3.2086 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 -3.4252 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -0.4084 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -2.1755 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -1.1326 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.9972 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 1.9637 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 3.5558 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 2.6813 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 3.4022 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 1.2192 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 1.2550 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 3.1937 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 3.2387 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 4.6924 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 9 2 0 14 13 1 0 15 14 1 0 16 14 1 0 16 7 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 2 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 4 1 0 29 5 1 0 30 5 1 0 31 5 1 0 7 32 1 6 33 8 1 0 34 8 1 0 35 13 1 0 14 36 1 6 37 15 1 0 38 15 1 0 39 15 1 0 16 40 1 1 41 17 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 12 -1 15 1 M END > (270) 2H8_4KS1_A_502 > (270) -601764.3243714247 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 1.8514 2.2138 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 1.3039 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.0045 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 0.6992 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -0.1593 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 2.2075 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 1.4391 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 1.4074 1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 2.1751 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 2.9767 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 2.9893 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 2.1655 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 3.2940 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 3.2265 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 2.0300 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 0.8816 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -1.0224 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -3.2899 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -2.7748 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -3.6402 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 -3.5374 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -1.6573 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -1.0656 -1.0780 S 0 0 0 0 0 6 0 0 0 0 0 0 2.1598 -1.6598 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 1.1931 0.8482 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 0.9941 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -0.2173 0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 -2.3721 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -4.4561 0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 -0.3947 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 2.3607 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 0.7707 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -0.5772 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -2.0253 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 0.7818 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 1.1044 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -0.6594 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -0.1272 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 2.0797 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 3.1762 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 0.8621 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.7955 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 3.5767 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 3.6150 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 4.2458 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 4.1333 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 1.9387 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -1.7042 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -3.1354 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -4.5629 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -4.3876 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -2.9637 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -2.7786 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 3 1 0 6 1 1 0 7 1 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 19 1 0 23 22 2 0 23 4 1 0 23 3 1 0 24 23 2 0 25 6 1 0 25 5 1 0 25 2 1 0 26 16 1 0 26 12 1 0 27 26 1 0 27 17 2 0 28 18 1 0 28 17 1 0 29 18 2 0 30 17 1 0 30 16 2 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 4 1 0 37 5 1 0 38 5 1 0 39 6 1 0 40 6 1 0 41 7 1 0 42 8 1 0 43 10 1 0 44 11 1 0 45 13 1 0 46 14 1 0 47 15 1 0 48 19 1 0 49 20 1 0 50 20 1 0 51 21 1 0 52 21 1 0 53 28 1 0 M END > (271) 2HB_5UT5_A_905 > (271) -1074711.939900907 $$$$ RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 1.0205 -4.3819 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -2.8999 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -2.7356 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -2.4346 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -2.1158 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -1.0787 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -0.3944 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 -0.7476 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -1.7829 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -2.4512 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 0.0906 1.0727 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.5643 1.2840 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -0.8558 1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 0.4807 -0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 1.7754 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 1.7421 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 0.8409 -1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 0.6954 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 1.4426 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 2.3958 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.5404 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 1.1469 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 0.6704 -2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 1.4013 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 1.1809 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 0.7604 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 0.5705 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 0.8043 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 1.2060 2.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 1.3881 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -4.7968 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -4.9566 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -4.4997 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -3.3319 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -3.0599 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.6958 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -1.4012 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -2.5402 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -3.0441 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.7978 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 0.4107 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -2.0501 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -3.2539 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 0.3521 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 2.5887 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 1.9180 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 0.2397 -2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -0.0118 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 3.0456 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 3.2572 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 1.7272 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 0.5862 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.2456 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 0.6681 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 1.7177 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 1 0 12 11 2 0 13 11 2 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 2 0 24 22 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 25 1 0 31 1 1 0 32 1 1 0 33 1 1 0 34 3 1 0 35 3 1 0 36 3 1 0 37 4 1 0 38 4 1 0 39 4 1 0 40 6 1 0 41 7 1 0 42 9 1 0 43 10 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 17 1 0 48 18 1 0 49 20 1 0 50 21 1 0 51 24 1 0 52 26 1 0 53 27 1 0 54 28 1 0 55 30 1 0 M END > (272) 2HJ_4N9D_A_601 > (272) -1054585.1312220856 $$$$ RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.9351 -1.2026 -0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.1257 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 1.4121 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 1.6221 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.5386 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -1.7996 0.1811 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -0.7472 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 0.7342 -0.0781 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -0.9594 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -0.0209 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 0.8584 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -1.3264 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -1.8809 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 2.2420 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.6129 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.9690 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 7 6 1 0 7 5 1 0 8 5 1 0 9 7 2 0 9 2 1 0 10 2 1 0 10 1 1 0 11 10 2 0 12 1 1 0 13 1 1 0 14 3 1 0 15 4 1 0 16 9 1 0 M END > (273) 2HO_5FVE_A_1375 > (273) -376400.5523608009 $$$$ RDKit 3D 53 58 0 0 0 0 0 0 0 0999 V2000 -5.5757 1.4525 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5302 0.4664 -0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 1.5053 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.6401 1.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2587 1.4609 -0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -0.3093 -2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.8423 -1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7663 -0.6745 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -2.7776 0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 1.1838 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 0.2472 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7871 -0.2503 -0.8614 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0695 -0.7651 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7153 0.4610 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1728 -1.2935 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -0.8756 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.5842 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 2.5858 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 1.4260 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 0.2195 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 0.3022 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 2.5515 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -1.0408 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -2.1545 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.0855 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 1.4317 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 -1.8043 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -1.3311 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -0.0244 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.7952 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 0.3129 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -0.9881 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 2.5199 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 1.1007 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 1.5445 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 0.3012 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2106 -0.6072 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -1.1927 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1210 1.3993 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5248 -0.1790 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -2.2554 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 3.5269 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 3.4596 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0053 -1.1237 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -3.1150 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -2.9742 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9431 2.4381 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 1.0647 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 0.7848 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -2.8186 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -1.9653 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 1.8009 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.9558 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 7 1 1 0 10 1 1 0 10 3 2 0 10 2 1 0 11 7 1 0 11 6 2 0 11 2 1 0 12 7 1 0 13 4 1 0 14 12 1 0 14 4 1 0 15 13 2 0 15 12 1 0 16 8 1 0 17 9 2 0 17 8 1 0 19 18 1 0 20 19 2 0 21 16 1 0 21 5 2 0 21 20 1 0 22 5 1 0 22 18 2 0 23 20 1 0 24 23 2 0 25 16 2 0 25 24 1 0 26 19 1 0 28 27 2 0 29 28 1 0 29 2 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 32 17 1 0 1 33 1 6 4 34 1 1 7 35 1 6 36 8 1 0 12 37 1 6 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 18 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 25 1 0 47 26 1 0 48 26 1 0 49 26 1 0 50 27 1 0 51 28 1 0 52 30 1 0 53 31 1 0 M END > (274) 2IW_4DVI_B_1402 > (274) -874980.0984873641 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -3.2500 -0.4016 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.1138 -1.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -0.5071 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 -0.0531 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.2318 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 0.7899 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -1.2025 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4965 -1.1105 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 0.8848 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 -0.2635 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -0.5057 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 0.8450 0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 1.4268 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 0.8436 -0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -1.1109 1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -0.3972 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -0.2611 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -1.1995 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 -1.1098 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 -0.0553 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.8820 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 0.7893 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 1.7463 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 1.7477 0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 -0.9564 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 0.5780 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -2.1109 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4015 0.0382 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -2.3100 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 -2.0159 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -1.8515 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5828 1.7141 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 2.5092 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -2.1079 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -0.9498 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.5831 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -2.0106 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 -1.8502 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 0.0341 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 1.7089 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 1.5023 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 1.5017 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 2 0 8 4 2 0 8 7 1 0 9 4 1 0 9 6 2 0 10 7 2 0 10 6 1 0 10 1 1 0 11 5 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 3 1 0 15 11 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 22 1 0 24 6 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 4 1 0 29 5 1 0 30 7 1 0 31 8 1 0 32 9 1 0 33 13 1 0 34 15 1 0 35 16 1 0 36 16 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 23 1 0 42 24 1 0 M END > (275) 2J7_4NBN_B_401 > (275) -669553.0676427616 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 2.9591 2.1134 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 0.9673 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 1.2023 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 0.2823 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -1.1172 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -1.9929 -0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -1.9548 -0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.7324 -2.5734 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -2.4759 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -0.1970 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.7136 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 2.0769 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 2.4952 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.5591 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 1.9769 -0.1243 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 0.2105 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 2.0367 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 3.1168 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 1.1711 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 0.1273 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 1.5927 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -1.4033 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.2837 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.8016 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 2.8095 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 3.5434 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -0.5279 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 2 0 11 4 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 14 2 0 16 10 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 12 1 0 26 13 1 0 27 16 1 0 M END > (276) 2J9_4N07_A_301 > (276) -719242.0915932663 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.8638 0.9696 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 2.1169 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 1.2022 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 0.2826 -0.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -1.1173 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -1.9920 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -1.9551 0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 0.7292 -2.5741 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -2.4762 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -0.1975 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 0.7134 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 2.0765 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 2.4945 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 1.5582 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 1.9758 0.1260 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 0.2097 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 1.1716 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 0.1317 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.0433 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 3.1195 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 1.5895 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -1.4051 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -1.2831 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -1.7999 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 2.8092 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 3.5426 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -0.5288 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 2 0 11 4 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 14 2 0 16 10 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 12 1 0 26 13 1 0 27 16 1 0 M END > (277) 2J9_5MFQ_A_901 > (277) -719246.7383023975 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 -5.8227 0.9749 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 -0.1076 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 0.1134 0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -0.7523 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -1.8267 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -0.3204 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -1.3256 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -1.0116 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.0331 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -1.7564 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -3.2506 0.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -4.3752 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -5.4930 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 0.3246 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 1.3368 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 2.7924 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 3.6180 0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 3.1077 -0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 4.4496 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 4.5278 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 1.9540 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 0.9901 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 0.7797 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 -1.0879 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 -0.1298 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 0.9815 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 1.8237 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -2.3432 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 -3.4235 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -4.7462 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -3.9962 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -5.1310 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -6.3191 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 -5.8602 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.5324 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 2.3796 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 5.0873 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 4.7734 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 4.2240 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 3.8768 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 5.5467 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 9 1 0 16 15 2 0 16 7 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 7 1 0 29 8 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 42 21 1 0 M END > (278) 2KN_4NCW_B_101 > (278) -611769.349437255 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 2.9549 3.7977 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 2.5728 -0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 1.5182 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 1.5586 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 0.2529 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -0.3345 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -1.7114 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.4284 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -1.8895 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 -0.5788 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.2599 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -0.1121 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -1.3765 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -1.7563 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 -0.8879 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.3386 -0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 -0.7259 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 -1.4413 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 -0.8349 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4584 0.4689 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7485 1.1574 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 1.0792 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 0.5136 0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 0.3749 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 0.7540 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 4.0244 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 3.7432 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 4.5548 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2531 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -2.2360 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -3.5027 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -2.0583 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -2.7419 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -2.2800 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -2.4488 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3659 -1.3630 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2964 0.6052 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 2.1659 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 1.2131 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 2.0894 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 1.0452 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 1.7311 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 11 3 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 2 0 23 17 1 0 24 15 1 0 25 24 2 0 25 12 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 13 1 0 33 14 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 24 1 0 42 25 1 0 M END > (279) 2KR_4P1R_B_820 > (279) -680231.2089290922 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 -3.1226 -0.0734 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -2.4599 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -3.5430 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -4.9207 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 2.2690 -0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 1.2234 0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -3.3608 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -1.2478 -0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 -0.1211 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -1.0185 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 2.4064 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 3.4905 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 1.0852 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 1.0407 -0.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 2.0789 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 1.8118 0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1079 3.0039 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.6983 0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8688 0.9149 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -0.7625 0.1782 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0255 -1.0448 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -1.0952 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -0.5516 1.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -2.7263 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -5.6687 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -4.9926 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 -5.1015 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 3.1395 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 1.2801 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 0.0919 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 3.0531 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 2.1421 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 1.5643 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 3.1136 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 0.8381 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 0.3343 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -1.3885 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -1.9196 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -0.6864 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -2.1881 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -0.9648 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 6 1 1 0 7 3 2 0 8 2 2 0 9 8 1 0 9 1 1 0 10 1 2 0 11 6 1 0 11 5 1 0 12 11 2 0 13 9 2 0 13 5 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 2 1 0 25 4 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 14 1 0 31 15 1 0 32 15 1 0 16 33 1 1 34 17 1 0 18 35 1 1 36 19 1 0 20 37 1 6 38 21 1 0 39 22 1 0 40 22 1 0 41 23 1 0 M END > (280) 2LJ_4NQD_A_301 > (280) -762144.7505207238 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0582 0.5213 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -0.8356 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.4523 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 0.9594 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 -1.2283 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -1.8150 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.0617 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.2846 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 0.6353 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -0.0963 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 2.5034 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 0.4895 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.0412 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -2.2828 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 -1.4193 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 1.8049 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -0.6014 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 1.0431 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -0.2996 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.5084 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 1 0 7 3 2 0 8 7 1 0 8 5 2 0 9 4 1 0 10 9 2 0 11 3 1 0 12 4 1 0 13 4 1 0 14 5 1 0 15 6 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 10 1 0 M END > (281) 2LP_1OV5_A_403 > (281) -266359.68865942373 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -1.8624 -3.4967 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -2.0924 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.1384 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 0.2831 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 1.2180 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 2.5683 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 3.0040 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 2.0982 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.7347 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.2031 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 0.1730 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 0.6751 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 0.8875 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -0.2890 0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.7625 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -1.0807 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -1.4022 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -3.5864 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -3.9978 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 -3.9734 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -1.8230 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.8429 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 3.2722 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 4.0548 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.4705 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 0.9398 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -0.0808 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 1.6046 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 1.1693 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 1.6900 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -1.6617 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -0.0150 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -1.4250 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -1.8665 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 3 2 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 M END > (282) 2LX_4NRB_A_2001 > (282) -493593.0853940569 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 1.8617 3.4971 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 2.0931 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 1.1382 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -0.2833 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -1.2183 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.5687 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -3.0046 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -2.0987 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -0.7350 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 0.2028 -0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -0.1733 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.0799 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 0.7618 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 0.2901 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 -0.8859 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -0.6735 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 1.4013 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 3.5855 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 3.9995 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 3.9732 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 1.8245 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -0.8430 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -3.2726 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -4.0557 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -2.4713 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -0.9411 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 1.4227 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 1.8668 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 0.0131 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 1.6607 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.6894 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0343 -1.1663 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.0835 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -1.6025 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 3 2 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 M END > (283) 2LX_5LVQ_A_904 > (283) -493591.2823316671 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.5214 -1.8682 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.2779 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 0.0615 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.4848 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -0.2354 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 0.5927 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 1.9205 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 2.1850 -0.0166 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 0.0902 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -1.2727 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -2.0571 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -1.6038 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 0.8692 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -2.5053 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -1.0533 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -2.4623 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -1.8854 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 2.7419 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -1.6422 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -1.3680 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -1.9329 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -3.1163 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 4 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 5 1 0 13 3 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 7 1 0 19 10 1 0 20 10 1 0 21 11 1 0 22 11 1 0 M CHG 2 8 1 13 -1 M END > (284) 2LY_4NRC_A_2001 > (284) -620820.1874041371 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 2.5700 2.1198 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 2.4271 -1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.7688 -0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7765 0.8141 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -0.3790 1.6525 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8425 -0.7613 2.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -1.5626 0.7673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0370 -1.3887 0.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -1.1900 0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2450 0.1299 1.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 1.0762 0.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1081 2.9794 1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 2.4697 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 1.7190 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 0.7863 -0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9268 -0.9961 -1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -0.6353 -0.9470 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4657 -1.7431 1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 -1.6401 0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9186 -2.7625 -1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 -1.7125 -0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3415 -0.4550 -2.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -0.3829 -1.1315 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9751 2.9064 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 2.0405 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 2.7442 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 0.6253 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -0.1663 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 -0.0382 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -2.4636 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -1.7923 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.9935 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 2.2984 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 2.4093 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 3.1713 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 1.8441 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 0.8449 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.2115 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 -0.6787 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 -1.7940 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -2.6202 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -2.6905 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -1.9523 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -1.3413 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -0.1811 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 13 12 1 0 13 11 1 0 15 14 1 0 15 11 1 0 17 16 1 0 17 15 1 0 19 18 1 0 19 17 1 0 19 9 1 0 21 20 1 0 21 7 1 0 23 22 1 0 23 21 1 0 23 3 1 0 24 1 1 0 25 1 1 0 26 2 1 0 3 27 1 1 5 28 1 1 29 6 1 0 7 30 1 1 9 31 1 1 11 32 1 6 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 15 37 1 1 38 16 1 0 17 39 1 6 40 18 1 0 19 41 1 6 42 20 1 0 21 43 1 1 44 22 1 0 23 45 1 6 M END > (285) 2M4_4END_A_203 > (285) -815032.8910022019 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 -1.4668 -0.9584 0.4180 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7222 -1.5474 -0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.5191 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8362 1.1069 1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 1.2647 -0.6172 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2326 2.6404 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 1.0426 -0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4038 1.6527 -1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -0.4676 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1198 -1.0577 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -0.8366 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1028 -0.5995 -0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -0.1326 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -2.9574 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -1.4637 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 0.6019 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 0.7296 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 0.8817 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 2.8968 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 1.4917 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 2.4579 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -0.8870 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -1.9201 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 0.3158 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -0.5376 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.9338 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -0.2992 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -3.2766 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -3.2496 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -3.4182 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 11 1 0 14 2 1 0 1 15 1 1 3 16 1 6 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 1 21 8 1 0 9 22 1 6 11 23 1 1 24 12 1 0 25 13 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 M END > (286) 2M5_3OAZ_H_237 > (286) -480877.4423356131 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 4.3403 -0.0468 -1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.4849 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 0.2787 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 1.6523 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.9254 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -2.5115 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -1.7003 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -0.2711 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 0.7041 0.7951 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 1.8879 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 3.1651 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 3.2076 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 0.4891 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -0.1712 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -0.3837 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -0.9858 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 -1.3790 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 -1.1681 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -0.5687 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 2.3647 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -1.9192 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.5286 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -3.5498 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -2.5003 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -1.8334 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -2.0498 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 3.9788 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 3.3285 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 3.0642 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 2.4279 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 4.1710 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 1.4513 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -0.1372 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 -0.0807 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -1.1465 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -1.8483 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 -1.4722 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -0.4055 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 3 2 0 9 8 1 0 10 9 1 0 10 4 2 0 11 10 1 0 12 11 1 0 13 9 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 M END > (287) 2N0_4PCE_A_302 > (287) -495602.22088806995 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.2686 -3.2242 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -2.0138 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -1.1826 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -1.7806 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -1.3234 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -0.8008 0.5537 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1816 -0.2664 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -0.9903 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -0.5040 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 0.7138 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.4415 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.9536 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 0.2209 1.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 0.8944 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 0.2248 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 2.2883 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 3.0092 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 2.3470 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.9666 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 -1.8716 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -2.7812 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 -1.1801 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -0.4997 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -2.0566 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -1.6391 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -1.9408 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -1.0762 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 1.0947 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 2.3910 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 1.5263 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 0.8518 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 2.8043 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 4.0854 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 2.8977 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 0.4489 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 6 1 0 14 13 1 0 15 14 2 0 15 3 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 15 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 5 1 0 6 25 1 1 26 8 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 M END > (288) 2NJ_4PCI_A_201 > (288) -504923.8710799454 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 4.5254 1.0684 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 0.3796 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 -0.9080 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -1.5742 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -0.8525 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 0.5129 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 1.2117 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 -1.3943 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.7760 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 1.0821 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 1.7778 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 2.3192 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0436 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 0.5666 2.4138 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -2.2409 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -2.4769 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -1.8546 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -1.1072 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.8909 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 1.8371 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 3.0662 -1.6105 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -2.0465 -0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -1.5924 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -0.1471 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 -0.0651 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -0.4834 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 -1.9009 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 1.2998 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 2.1174 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -1.4303 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 -2.6237 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 0.1622 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 2.4258 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -2.6853 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -3.1315 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -0.6373 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.2761 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -2.2542 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.6956 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 0.1755 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 0.5501 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 -0.7216 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -0.4357 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 0.2659 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -2.1267 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -2.6226 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.9570 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 1.6081 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 1.3471 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 7 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 7 1 0 14 10 1 0 15 8 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 8 1 0 20 11 1 0 21 12 1 0 22 17 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 27 22 1 0 28 25 1 0 29 1 1 0 30 3 1 0 31 4 1 0 32 9 1 0 33 13 1 0 34 15 1 0 35 16 1 0 36 18 1 0 37 19 1 0 38 23 1 0 39 23 1 0 40 24 1 0 41 24 1 0 42 25 1 0 43 26 1 0 44 26 1 0 45 27 1 0 46 27 1 0 47 28 1 0 48 28 1 0 49 28 1 0 M CHG 2 20 -1 25 1 M END > (289) 2NK_4NUS_A_1001 > (289) -810059.3933108748 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 5.5602 -0.9174 -1.8483 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 0.1777 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 1.2562 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 2.3865 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 2.4346 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 1.3444 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 1.2907 1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 2.4149 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 0.1848 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -0.9738 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -2.2667 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -3.3526 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -3.2144 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -1.9383 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -0.8450 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.4767 0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -0.2044 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 0.2658 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.7258 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.5492 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -0.7024 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -0.8334 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -2.0195 0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 -3.1561 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2804 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 0.1319 0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0471 -0.6790 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 1.5357 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 1.6541 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 2.7212 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5561 2.8089 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 1.1975 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 3.2427 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 3.3290 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 3.2918 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 2.1420 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 2.6531 3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -2.4227 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -4.3316 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -4.0554 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 1.6650 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -1.5389 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -3.4127 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -3.0109 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7763 -3.9638 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 -0.6207 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 -0.3017 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7202 -1.7173 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 2.6371 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 2.2939 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9672 2.4078 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7727 3.8753 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 2 0 9 2 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 14 1 0 17 16 2 0 18 17 1 0 18 15 1 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 1 0 25 22 2 0 26 25 1 0 27 26 1 0 28 25 1 0 29 28 2 0 29 20 1 0 30 28 1 0 31 30 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 8 1 0 36 8 1 0 37 8 1 0 38 11 1 0 39 12 1 0 40 13 1 0 41 19 1 0 42 21 1 0 43 24 1 0 44 24 1 0 45 24 1 0 46 27 1 0 47 27 1 0 48 27 1 0 49 29 1 0 50 31 1 0 51 31 1 0 52 31 1 0 M END > (290) 2NR_4NW5_A_1001 > (290) -925906.6180457919 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -4.2752 -3.1785 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -2.0347 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -0.8143 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 -0.6490 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 0.2974 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 0.1103 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2478 -0.5624 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 1.5817 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 2.7663 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 2.8199 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 1.7329 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 0.6328 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 0.8433 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -0.0803 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 0.4229 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -1.3703 0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -1.8100 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -3.0956 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -3.2148 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -2.1057 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 -0.7969 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -0.6894 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.3607 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 0.2783 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -0.7849 -0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 -0.3204 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5136 1.0073 -0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 1.4281 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 2.6656 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 2.7306 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 1.6119 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9651 -4.0198 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -3.3009 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 -3.1416 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -1.4823 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 -0.5539 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9871 -0.0402 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8942 -1.5935 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 2.4190 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3096 2.2849 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1139 3.8809 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 2.7378 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 1.8029 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -3.9526 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -4.1988 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 -2.2434 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 -0.9105 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 1.5738 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 3.5312 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 3.6708 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.7243 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 12 4 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 22 15 1 0 23 21 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 1 0 28 24 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 23 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 4 1 0 36 7 1 0 37 7 1 0 38 7 1 0 39 10 1 0 40 10 1 0 41 10 1 0 42 11 1 0 43 13 1 0 44 18 1 0 45 19 1 0 46 20 1 0 47 26 1 0 48 27 1 0 49 29 1 0 50 30 1 0 51 31 1 0 M END > (291) 2NS_4NW6_A_1001 > (291) -884384.9582900902 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 4.6037 -1.8064 -0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -1.0216 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 0.0243 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.8406 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -1.2336 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.4118 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6365 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.5231 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 2.4215 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 2.4234 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 0.6358 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -0.4139 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.2356 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 0.8411 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 0.0250 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -1.0220 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.8064 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.4852 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 0.1841 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 1.6436 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -2.0452 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -0.5957 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.8327 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 3.1654 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 2.9438 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.8360 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 3.1665 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 2.9466 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -0.5987 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -2.0481 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 1.6450 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 0.1858 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 -2.4857 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 9 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 10 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 17 1 0 M END > (292) 2OH_2E2R_A_1401 > (292) -459460.56371230114 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -4.6030 1.8071 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 1.0221 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 1.2349 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 0.4128 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -0.0247 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -0.8413 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.6365 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -2.4231 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -2.4227 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -0.6366 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 0.4129 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 1.2351 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -0.8415 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -0.0249 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 1.0221 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 1.8073 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 2.4863 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 2.0472 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 0.5970 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.1850 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -1.6448 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -3.1663 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.8350 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -2.9461 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -2.9448 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -3.1666 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -1.8345 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 0.5973 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 2.0475 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.6454 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -0.1854 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 2.4868 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 9 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 10 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 17 1 0 M END > (293) 2OH_3UU7_B_1 > (293) -459459.95747032965 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 4.6063 1.8040 -0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.0209 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -0.0256 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 -0.8409 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.2352 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 0.4144 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -0.6351 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5219 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -2.4221 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -2.4203 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -0.6355 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -0.8417 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -0.0262 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 0.4143 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.2353 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 1.0210 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 1.8049 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 2.4834 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -0.1868 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.6444 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 2.0474 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 0.5996 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -2.9449 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -3.1655 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -1.8345 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -1.8316 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 -2.9423 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -3.1645 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -1.6458 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -0.1877 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 0.5995 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 2.0479 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 2.4849 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 9 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 10 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 17 1 0 M END > (294) 2OH_5IT1_B_402 > (294) -459460.55733453087 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 5.0353 2.1498 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 2.0288 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 3.0455 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 2.5501 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 3.2272 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 2.4768 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 1.0746 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 0.3840 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 1.1386 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 0.8080 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -0.4556 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -0.5830 0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -1.8284 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -2.9142 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -2.6843 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.4714 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -3.7436 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 0.3384 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -0.2684 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 -1.0661 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -1.4451 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 -0.2097 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 0.5676 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 0.9709 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -0.2599 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 -2.2874 -1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 1.6611 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 3.2062 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 1.6672 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 4.3048 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 2.9655 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -0.6920 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -1.9648 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -3.6066 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.6641 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -1.9870 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6603 -2.1223 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 0.4322 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 -0.5138 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 1.4579 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2014 -0.0558 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 1.6335 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 1.5133 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2284 -0.9148 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 0.0398 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 -2.0801 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 7 1 0 19 18 3 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 20 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 5 1 0 31 6 1 0 32 8 1 0 33 13 1 0 34 17 1 0 35 17 1 0 36 21 1 0 37 21 1 0 38 22 1 0 39 22 1 0 40 23 1 0 41 23 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 26 1 0 M END > (295) 2OQ_4O0X_A_601 > (295) -715738.7380776579 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -0.9006 2.1591 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 2.2357 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 2.0167 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.7048 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 1.6114 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 1.8355 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 0.9505 0.0773 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.2979 1.5696 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 0.9867 -1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -0.7112 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -1.5119 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 -2.6439 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -2.9532 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -2.1762 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 -1.0491 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -3.9795 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -3.2654 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.7572 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -3.0927 -1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 -1.7434 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -1.8033 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -0.7598 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -0.3577 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 0.7805 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 1.1671 -0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.2827 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 0.3420 -1.5505 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -0.6680 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 2.0455 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 2.7111 2.0432 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 0.7957 1.3251 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 2.5986 0.4531 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 2.3357 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 2.4463 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 1.5393 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 1.7508 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -1.2244 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -3.2570 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -2.4345 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -0.4133 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -4.6839 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 -4.5177 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -2.7840 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 -2.6284 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -0.8548 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 2.0425 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -0.6470 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 1 0 26 22 2 0 27 26 1 0 28 27 2 0 28 20 1 0 29 3 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 1 1 0 34 2 1 0 35 4 1 0 36 6 1 0 37 11 1 0 38 12 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 21 1 0 45 23 1 0 46 25 1 0 47 28 1 0 M END > (296) 2P1_4O15_A_601 > (296) -1225404.2575138863 $$$$ RDKit 3D 43 42 0 0 0 0 0 0 0 0999 V2000 0.9077 1.5074 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 1.7572 0.7279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5303 3.2204 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 0.8426 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -0.5164 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -1.3904 -0.4072 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6948 -2.7402 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -1.5398 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -1.7109 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -1.9497 0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4596 -2.7125 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -0.6445 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.0414 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 1.3435 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6605 2.2318 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 1.2973 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 0.7397 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 1.4437 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 1.5518 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 3.4516 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 3.4136 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 3.8686 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 1.1888 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.9428 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -0.9892 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -3.1161 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -3.4445 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.6327 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.6434 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 -2.4093 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -2.5637 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -2.0832 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -3.6104 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -2.9832 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -0.0048 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 -0.9178 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 1.7473 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 2.2312 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 3.2503 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 1.8465 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 2.3137 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 0.7315 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.1672 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 1 1 0 2 19 1 1 20 3 1 0 21 3 1 0 22 3 1 0 23 4 1 0 24 4 1 0 6 25 1 6 26 7 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 10 31 1 1 32 11 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 14 37 1 1 38 15 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 M END > (297) 2Q5_4LUF_A_603 > (297) -533116.059273823 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 2.0375 0.8235 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.8521 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.7191 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 0.6098 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 3.0333 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 3.4673 -1.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 4.1737 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 2.2105 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 0.8493 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -2.7325 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -2.9273 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 -1.1719 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.2751 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 -1.4992 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -0.3204 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -0.3961 0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 -1.5764 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 3.5746 1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 3.1300 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 1.0618 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 1.7852 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 2.9322 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -0.7801 0.3692 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.9138 -0.7514 1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -1.3600 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -1.6454 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -3.3619 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -1.8268 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.3838 1.9011 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -4.4194 -1.2698 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 0.8368 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 2.5167 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.4652 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 2.9127 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 4.6327 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 4.9414 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 2.3808 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -3.0738 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -3.4236 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -0.3226 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -3.2462 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -1.7511 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 -1.8499 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 0.3181 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 1.5893 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 3.6503 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 2 1 0 6 5 1 0 7 6 1 0 14 13 1 0 15 14 2 0 15 1 1 0 16 15 1 0 16 4 1 0 17 16 1 0 17 13 2 0 18 5 2 0 19 8 2 0 19 7 1 0 20 9 2 0 20 8 1 0 21 9 1 0 22 21 2 0 22 19 1 0 23 9 1 0 24 23 2 0 25 23 2 0 26 23 1 0 26 12 1 0 26 10 2 0 27 11 2 0 27 10 1 0 28 12 2 0 28 11 1 0 29 28 1 0 30 27 1 0 31 1 1 0 32 3 1 0 33 4 1 0 34 6 1 0 35 7 1 0 36 7 1 0 37 8 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 17 1 0 44 20 1 0 45 21 1 0 46 22 1 0 M END > (298) 2QF_4O10_A_601 > (298) -1118240.2480829144 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 1.6979 -2.1591 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -2.0238 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -0.7500 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 0.3357 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 0.2149 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -1.0135 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -1.0824 -0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 0.0398 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 1.2572 0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 1.3702 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 2.5698 0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -0.5604 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -1.5651 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 -1.3008 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -0.1386 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 0.7988 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.6674 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 1.9666 -0.5347 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -3.1103 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 -2.8783 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -0.0109 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 3.3740 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 2.6286 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -2.5251 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -2.0481 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 1.4786 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 3 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 16 1 0 19 1 1 0 20 2 1 0 21 8 1 0 22 11 1 0 23 11 1 0 24 13 1 0 25 14 1 0 26 17 1 0 M END > (299) 2QU_4OBP_A_403 > (299) -524792.893687711 $$$$ RDKit 3D 49 54 0 0 0 0 0 0 0 0999 V2000 5.0780 0.7266 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.5468 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 -0.7820 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.9131 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -2.1598 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -2.2862 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -3.1727 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -3.2802 2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 -2.5082 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -1.6226 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -1.5259 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 -0.4061 -1.2862 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -0.0312 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -0.7475 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -0.5429 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 0.3551 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 1.0568 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 0.8697 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -3.2623 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -3.1391 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -1.9069 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 0.1377 0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 1.3593 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 2.2687 1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 3.6849 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 4.3935 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 4.1745 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 2.7983 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 2.0501 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 1.5887 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -3.7744 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -3.9753 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 -2.5904 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -1.0861 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3677 0.5165 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 1.7545 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 1.4082 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -4.2241 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -4.0106 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -1.7720 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 3.8581 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 4.0748 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 4.0196 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 5.4736 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 2.3676 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 2.7187 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 2.4513 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 0.9871 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 2.5692 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 5 2 0 20 19 1 0 21 20 2 0 21 3 1 0 22 4 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 29 24 1 0 30 23 2 0 30 2 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 25 1 0 42 25 1 0 43 26 1 0 44 26 1 0 45 28 1 0 46 28 1 0 47 29 1 0 48 29 1 0 49 30 1 0 M END > (300) 2R4_4O72_A_201 > (300) -1031421.3226202793 $$$$ RDKit 3D 58 61 0 0 0 0 0 0 0 0999 V2000 -5.1004 -0.0792 -0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 -0.6419 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -1.3196 0.9204 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 -2.0956 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -2.8095 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 -1.7790 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -1.8997 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -0.6844 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 0.3026 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 1.5392 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 2.5386 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 3.7247 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 3.0102 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 0.1560 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -0.9330 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -1.0686 -0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -2.2654 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -0.0994 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 1.3213 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 1.8671 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 1.2277 2.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 3.3831 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 1.5492 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 0.0652 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.4116 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -0.6784 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -2.0693 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -3.0707 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.3015 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -2.8108 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -1.4405 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -3.5113 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -3.3728 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -2.7381 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 1.2710 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 2.0210 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 2.0326 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 4.4340 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 4.2397 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 3.3864 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 3.4939 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 3.7265 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 2.1720 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 0.8952 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -3.1572 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 1.4228 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 1.9213 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 1.4695 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 0.1461 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 1.5970 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 3.7896 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 3.8697 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 3.6274 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 1.9433 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 2.0337 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -4.0710 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -2.8320 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -3.0416 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 9 2 0 15 14 1 0 15 7 2 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 20 1 0 24 23 1 0 25 24 2 0 26 24 1 0 26 18 2 0 27 26 1 0 27 17 2 0 28 27 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 7 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 13 1 0 44 14 1 0 45 17 1 0 46 19 1 0 47 19 1 0 48 21 1 0 49 21 1 0 50 21 1 0 51 22 1 0 52 22 1 0 53 22 1 0 54 23 1 0 55 23 1 0 56 28 1 0 57 28 1 0 58 28 1 0 M END > (301) 2R6_4O09_A_4000 > (301) -748910.773982514 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.9932 -3.6710 -0.1515 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -2.8623 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -3.2927 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -2.4574 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -1.2010 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -0.3603 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 1.0253 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 2.1071 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 1.9857 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 3.0625 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 4.2162 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 4.3374 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 3.3295 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 1.2581 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 0.0536 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -0.1275 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -1.4268 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -1.6497 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -0.5754 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -0.7449 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 0.7244 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 0.9441 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.9257 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 -0.8037 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -1.6306 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -4.2646 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -2.7639 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.0710 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 3.0045 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 5.2945 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 3.4827 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 2.1683 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -2.2487 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 -2.6609 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3391 -1.6858 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 1.5463 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 1.9633 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 0.1509 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -1.3357 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 7 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 19 1 0 22 21 2 0 22 16 1 0 23 15 2 0 23 6 1 0 24 5 1 0 25 24 2 0 25 2 1 0 26 3 1 0 27 4 1 0 28 9 1 0 29 10 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 17 1 0 34 18 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 24 1 0 39 25 1 0 M END > (302) 2RE_4O77_A_201 > (302) -696959.8226325765 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -8.7187 -1.2582 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0837 -0.3094 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 -0.0637 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 0.7620 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 0.7915 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.0243 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -0.8450 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7301 -0.8652 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8688 -1.5818 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 -0.0694 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -1.0420 2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 1.0619 1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 1.1494 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.1739 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 2.1659 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 2.1794 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 1.2040 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 0.2093 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 0.1963 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 1.1941 -1.4213 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0645 0.7042 -2.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 2.4626 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -0.0550 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 0.3023 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -0.6744 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -1.9798 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 -2.2901 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -1.3426 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -3.5476 -0.9316 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -0.3547 2.2060 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6982 -1.6672 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4773 0.1472 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8325 1.3606 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 1.4017 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 -1.4911 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0009 -2.2677 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 1.8476 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 0.2533 2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 2.0366 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 2.9290 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 2.9457 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -0.5278 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.5745 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 1.3192 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -2.7283 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -1.5851 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 6 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 17 1 0 21 20 2 0 22 20 2 0 23 20 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 27 1 0 30 25 1 0 31 1 1 0 32 2 1 0 33 4 1 0 34 5 1 0 35 7 1 0 36 9 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 18 1 0 43 19 1 0 44 24 1 0 45 26 1 0 46 28 1 0 M END > (303) 2RM_4O0Z_A_601 > (303) -1118238.59399212 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 6.0058 -0.4079 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 -1.5051 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -1.3279 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -0.0451 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 1.0533 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 0.8681 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 0.0934 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -0.9116 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -0.3850 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 1.0029 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 1.2779 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 2.0497 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 3.3139 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 4.2850 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 4.0906 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 2.8964 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 1.8502 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -1.2550 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -2.5368 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -3.4054 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -2.9950 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -1.7288 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -0.8587 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -4.6624 -0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 -0.5459 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 -2.5012 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -2.1665 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 2.0587 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 1.7253 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 2.1988 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.5282 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 5.2728 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 2.7782 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 0.8989 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -2.8416 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -3.6811 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 -1.4180 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 0.1194 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -4.8189 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 9 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 20 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 5 1 0 29 6 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 19 1 0 36 21 1 0 37 22 1 0 38 23 1 0 39 24 1 0 M END > (304) 2RN_4O7E_A_201 > (304) -634646.9912516288 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.0189 1.9872 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 1.1033 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 1.9017 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 3.2011 -0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 3.2507 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 -0.2248 0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -0.7760 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -0.0156 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 1.3605 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 2.2322 -1.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -2.2395 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 1.8509 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.1781 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 0.0266 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -0.6164 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -0.1430 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 0.9997 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 1.6688 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -2.9983 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 -4.3772 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -5.0177 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -4.2710 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -2.8909 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 1.5915 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 0.3146 0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 4.2034 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -0.5070 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 3.2026 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 2.7551 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 1.1742 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 -0.4033 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -0.7084 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 1.3542 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 2.5580 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -2.4891 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -4.9553 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -6.0958 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -4.7654 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -2.3209 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 2.2953 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 1.6250 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -0.2569 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 7 1 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 11 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 11 1 0 24 1 1 0 25 24 1 0 26 5 1 0 27 8 1 0 28 10 1 0 29 12 1 0 30 12 1 0 31 14 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 41 24 1 0 42 25 1 0 M END > (305) 2SC_2R3O_A_501 > (305) -680211.695042331 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -5.3123 -0.7666 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 -2.0721 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 -2.6669 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 -3.9651 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -2.0070 -1.1467 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -0.7541 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 -0.0926 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 1.5880 0.1472 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.9248 2.2689 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 2.1599 1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 1.3525 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 1.1577 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 0.9300 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.3167 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 1.0834 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 0.8866 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 0.6430 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 1.2555 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 1.0349 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -0.2052 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -0.4374 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 0.1845 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 -0.0770 -0.6151 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2014 -0.7948 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 -1.2325 0.5174 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 -0.0101 1.7561 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -1.8671 0.9712 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 1.2201 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 -0.9519 -1.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -0.2442 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 -2.6369 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 -4.2848 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6579 -4.4571 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 -0.2459 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 1.2053 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 0.7656 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 1.4930 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 1.0754 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 1.9297 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 1.5255 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.7078 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -1.1037 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 1.6975 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 1.9014 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 0.9992 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -1.1180 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 19 2 0 23 22 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 24 1 0 28 23 1 0 23 29 1 6 30 1 1 0 31 2 1 0 32 4 1 0 33 4 1 0 34 6 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 15 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 28 1 0 44 28 1 0 45 28 1 0 46 29 1 0 M END > (306) 2UX_4OP2_B_701 > (306) -1133474.9610192273 $$$$ RDKit 3D 64 67 0 0 0 0 0 0 0 0999 V2000 -5.0451 -2.0870 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -0.6413 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 0.1897 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -0.3592 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.7130 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -2.5460 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 -2.8490 0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6575 -3.9724 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 0.5281 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 1.5754 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 2.4213 -2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.2167 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.1849 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 0.3394 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -0.6914 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 1.0087 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 2.0224 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 2.0206 0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.1721 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -1.0538 -1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.2001 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 0.9011 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.8702 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -0.2295 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -1.3211 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -1.3111 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0370 -0.3012 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -1.4921 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 -0.4899 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4902 0.9656 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4090 -0.2643 0.7117 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8932 1.0099 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 2.0200 0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 1.0179 1.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8786 2.2462 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 1.2554 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 -2.1875 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 -4.4557 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -4.2090 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -4.3304 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 1.7124 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 3.2277 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 2.8464 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -0.9900 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.5708 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -0.2971 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 2.8965 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 1.7434 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 -2.1936 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -2.1516 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 -1.5475 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -1.3761 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 -2.4317 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7951 0.3390 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 -0.5233 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6972 -1.4125 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9006 1.1315 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 0.8592 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4116 1.8377 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 -1.0754 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6635 0.1509 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1959 3.0632 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7699 2.3353 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1706 2.3013 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 1 2 0 8 6 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 13 1 0 17 16 1 0 18 17 2 0 19 16 1 0 20 19 2 0 21 19 1 0 22 21 2 0 22 18 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 21 1 0 26 25 2 0 27 24 1 0 28 27 1 0 29 27 1 0 30 27 1 0 31 2 1 0 32 31 1 0 33 32 2 0 34 32 1 0 35 34 1 0 36 3 1 0 37 5 1 0 38 8 1 0 39 8 1 0 40 8 1 0 41 10 1 0 42 11 1 0 43 12 1 0 44 15 1 0 45 15 1 0 46 15 1 0 47 17 1 0 48 23 1 0 49 25 1 0 50 26 1 0 51 28 1 0 52 28 1 0 53 28 1 0 54 29 1 0 55 29 1 0 56 29 1 0 57 30 1 0 58 30 1 0 59 30 1 0 60 31 1 0 61 34 1 0 62 35 1 0 63 35 1 0 64 35 1 0 M END > (307) 2V2_4OTQ_A_701 > (307) -970721.5137517758 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.8565 -1.0126 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 1.9240 1.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -1.7872 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -2.6396 0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -1.4490 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 1.7888 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 1.2457 0.4178 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -0.4110 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -0.5048 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 0.7717 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 0.9915 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 0.9254 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 0.4362 1.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.4937 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -0.9917 -0.7483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -0.5106 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.4616 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -2.0317 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 -0.9619 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -0.3948 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 2.1277 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 2.0841 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -1.8062 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -2.6275 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -1.8866 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -1.0449 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 2.8426 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.4865 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 2.0624 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -0.9334 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 7 6 1 0 8 7 1 0 8 5 1 0 9 8 2 0 9 3 1 0 10 9 1 0 10 6 2 0 11 10 1 0 12 2 1 0 13 12 2 0 14 13 1 0 14 1 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 17 11 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 6 1 0 28 11 1 0 29 11 1 0 30 16 1 0 M END > (308) 2VY_4POP_A_201 > (308) -692361.8655515292 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 3.2449 -2.9561 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -1.7790 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.7627 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 -1.2119 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 -0.1183 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4533 0.0480 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9253 1.3426 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 2.4434 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 2.2912 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.9913 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 0.5462 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.3728 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.0410 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.2512 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -0.7700 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -0.3115 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -1.0450 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.3630 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 -3.0557 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9770 -2.4608 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 -1.0721 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -0.3210 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 1.1827 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 1.8014 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 3.3250 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 3.8288 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 3.3163 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 1.7921 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -2.0996 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -2.3845 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -2.1886 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -0.7995 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9909 1.5171 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4848 3.4359 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 3.1366 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.7476 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 1.2758 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -4.1301 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 -3.0524 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9854 -0.5687 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 1.4684 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 1.4508 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 1.5160 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4256 3.6293 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 3.7952 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 3.6203 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 3.7804 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 1.5061 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 1.4347 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -2.8894 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -3.4109 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 11 3 2 0 12 2 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 28 23 1 0 29 15 1 0 30 29 2 0 30 12 1 0 31 4 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 13 1 0 37 14 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 23 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 28 1 0 50 29 1 0 51 30 1 0 M END > (309) 2W1_4PHW_B_807 > (309) -827089.3317632277 $$$$ RDKit 3D 56 61 0 0 0 0 0 0 0 0999 V2000 1.7472 -0.3768 1.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.6316 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 0.6724 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -1.3645 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 -0.3137 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 -0.3402 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 1.1939 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 1.8510 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 0.8768 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 1.5262 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 1.0694 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 1.9233 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 2.9108 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 3.3996 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -0.2448 -1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -0.9588 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -2.4442 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -2.4713 -1.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4053 -2.5645 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.3547 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 -1.0573 1.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 0.1538 2.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 1.6638 2.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -0.3722 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 0.6606 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 -0.3373 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -1.3806 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -1.5018 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 -1.5356 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8177 -0.1268 -0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8648 0.8662 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 -1.1579 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 1.4666 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -2.1398 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0366 1.5400 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8040 2.8939 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 1.7909 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 1.4786 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 3.0922 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 2.9165 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 3.7173 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 3.9301 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 -0.6602 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 -0.7549 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 -2.9407 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 -2.9462 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -3.3266 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -3.4344 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -2.6995 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 0.6013 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 1.4304 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -2.1618 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 -2.4117 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 -2.4494 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -1.2821 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -0.7497 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 7 2 0 9 5 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 14 12 1 0 15 11 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 1 1 0 21 20 2 0 22 21 1 0 22 2 1 0 23 2 2 0 24 1 1 0 25 24 1 0 25 3 2 0 26 5 1 0 26 4 2 0 26 3 1 0 27 24 2 0 27 4 1 0 28 5 2 0 29 6 2 0 29 28 1 0 30 7 1 0 30 6 1 0 31 8 1 0 31 6 1 0 31 9 2 0 32 18 1 0 32 15 1 0 33 3 1 0 34 4 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 16 1 0 44 16 1 0 45 17 1 0 46 17 1 0 18 47 1 6 48 19 1 0 49 19 1 0 50 22 1 0 51 25 1 0 52 27 1 0 53 28 1 0 54 29 1 0 55 32 1 0 56 32 1 0 M END > (310) 2W4_4PIV_B_2205 > (310) -886534.5685969624 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -2.5388 1.5783 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 0.8483 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -0.3873 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 -0.8546 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -0.1180 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 1.1181 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 1.8180 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0163 1.2835 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 0.1155 -0.9088 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -0.5492 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -1.1515 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 -2.5449 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -3.2089 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -2.5978 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -1.2704 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.5013 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.7371 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.5773 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 1.5092 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4257 0.7551 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 1.9318 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 1.9680 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.5181 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 1.2013 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -1.7851 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 2.7617 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9741 1.7865 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 -1.4874 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -3.0915 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 -4.2873 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 0.5684 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.4560 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -0.1528 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 2.5443 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 1.7975 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 1.8599 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 2.6051 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 20 1 0 22 21 1 0 23 1 1 0 24 2 1 0 25 4 1 0 26 7 1 0 27 8 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 16 1 0 32 17 1 0 33 20 1 0 34 21 1 0 35 21 1 0 36 22 1 0 37 22 1 0 M END > (311) 2WF_4PTE_A_501 > (311) -586780.3570219222 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 1.2572 -2.8749 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -2.2227 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.8837 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 -0.1270 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 1.2523 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.8319 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.0288 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -0.2989 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 1.6316 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 3.0186 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 3.5221 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 2.7618 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 1.4399 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 0.8202 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 0.7490 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -0.6044 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -1.4320 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 -0.9669 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 -2.2277 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 -2.2149 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.6290 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 0.1347 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -1.9698 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -2.5998 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -2.6002 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -3.9406 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 1.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 3.6592 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 4.5876 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -0.2516 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 1.3725 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 -0.1404 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 -2.2293 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -2.7609 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -2.7397 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 -2.2072 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -2.3368 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -2.5958 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 13 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 1 0 20 18 1 0 21 4 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 5 1 0 28 10 1 0 29 11 1 0 30 14 1 0 31 15 1 0 32 18 1 0 33 19 1 0 34 19 1 0 35 20 1 0 36 20 1 0 37 23 1 0 38 23 1 0 M END > (312) 2WG_4PTG_A_501 > (312) -678241.3005518854 $$$$ RDKit 3D 34 34 0 0 0 0 0 0 0 0999 V2000 1.9789 -0.7445 -1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7350 -2.1001 -1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -0.1541 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6732 -0.8609 1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 1.2843 0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6114 1.8895 1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 1.0262 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7739 0.0011 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 2.2269 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -0.3324 1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -1.1209 0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1458 -0.3734 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.6286 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 2.0835 -0.1784 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -1.6226 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -2.2418 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -1.4851 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -0.6280 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -2.3136 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -0.2002 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -0.9551 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 1.9161 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 1.1955 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 0.6651 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 2.3589 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 3.1200 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 0.6103 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -2.4171 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -0.7469 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -2.0311 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 0.1344 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -1.1099 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 1.0229 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 0.1662 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 1 1 0 9 7 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 11 1 0 16 15 1 0 17 15 2 0 1 18 1 6 19 2 1 0 3 20 1 6 21 4 1 0 5 22 1 6 23 6 1 0 7 24 1 1 25 9 1 0 26 9 1 0 27 10 1 0 28 16 1 0 29 10 1 0 11 30 1 1 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 M END > (313) 2WP_4OJT_A_301 > (313) -789498.801861258 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -4.0779 -1.3077 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 -0.8599 -0.3461 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8462 0.3956 -1.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3316 1.4800 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2200 0.8924 0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6228 -0.2646 1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 0.6988 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 0.6714 0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2615 1.1570 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 0.1916 -1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -1.0341 -0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0853 -1.6766 0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4949 -0.7360 1.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4998 -0.6737 2.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -1.9622 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -0.9511 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 -0.8645 -0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5346 -1.4810 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -0.6613 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 0.6085 0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2543 1.3801 0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8112 0.5918 -1.1005 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7887 0.6157 -2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 1.6116 1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 0.5386 0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 2.0442 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 0.0878 -2.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 -0.5251 0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -1.6810 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -2.1041 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 -1.6681 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 0.7686 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 2.2938 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 1.6129 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 1.3636 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 1.4661 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 2.0044 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -1.6563 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -2.6294 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -1.1304 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -0.6568 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -1.1865 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -1.4481 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -1.6882 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -2.4089 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 1.1173 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 2.3573 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.0649 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 0.5242 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 0.7961 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2136 0.1047 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 1.3210 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 0.1353 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5823 -1.2484 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 13 1 0 15 12 1 0 16 11 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 17 1 0 23 22 1 0 24 21 1 0 25 20 1 0 26 4 1 0 27 3 1 0 28 2 1 0 29 1 1 0 30 1 1 0 2 31 1 6 3 32 1 6 4 33 1 6 5 34 1 1 8 35 1 1 36 9 1 0 37 9 1 0 11 38 1 6 12 39 1 1 13 40 1 1 41 14 1 0 42 15 1 0 17 43 1 6 44 18 1 0 45 18 1 0 20 46 1 1 21 47 1 6 22 48 1 6 49 23 1 0 50 24 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 28 1 0 M END > (314) 2WS_4L4P_A_401 > (314) -982798.5734750332 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -4.0758 -1.3003 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 -0.8663 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8495 0.3774 -1.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3333 1.4762 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2194 0.9030 0.7004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6198 -0.2446 1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 0.6991 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 0.6815 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2613 1.1529 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 0.1729 -1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -1.0447 -0.8052 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0853 -1.6749 0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4947 -0.7177 1.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4999 -0.6411 2.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -1.9722 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.9498 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -0.8749 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5330 -1.4791 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -0.6436 1.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.6202 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2552 1.3817 0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8143 0.5752 -1.1089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7942 0.5832 -2.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 1.6280 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 0.5377 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 2.0514 0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 0.0554 -2.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -0.5209 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -1.6816 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 -2.0872 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 -1.6849 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 0.7423 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 2.2815 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 1.6353 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 1.3862 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 1.4716 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.9910 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -1.6800 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -2.6218 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 -1.1047 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -0.6310 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -1.2044 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 -1.4722 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 -1.6959 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -2.4001 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 1.1429 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.3536 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 1.0426 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 0.4973 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 0.8205 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 0.1099 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 1.3327 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 0.1094 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -1.2349 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 13 1 0 15 12 1 0 16 11 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 17 1 0 23 22 1 0 24 21 1 0 25 20 1 0 26 4 1 0 27 3 1 0 28 2 1 0 29 1 1 0 30 1 1 0 2 31 1 6 3 32 1 6 4 33 1 6 5 34 1 1 8 35 1 1 36 9 1 0 37 9 1 0 11 38 1 6 12 39 1 1 13 40 1 1 41 14 1 0 42 15 1 0 17 43 1 6 44 18 1 0 45 18 1 0 20 46 1 1 21 47 1 6 22 48 1 6 49 23 1 0 50 24 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 28 1 0 M END > (315) 2WS_4PVI_A_601 > (315) -982789.3483018803 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 0.4900 -1.3533 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -2.0904 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -3.0133 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -3.5277 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -3.1384 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -2.2236 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -1.7144 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.8247 -0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -0.6166 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 0.3328 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6138 -0.4072 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -0.1907 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 -0.8508 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 -1.7317 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -1.9490 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -1.2895 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 1.3863 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 2.6198 -0.2302 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3512 3.0257 1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 3.5684 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 1.8955 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 1.5026 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 0.9258 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 0.6272 1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 0.9144 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 -0.2293 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -0.8510 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 0.1060 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 0.7110 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 1.1472 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 1.7456 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -1.3731 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -3.3127 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -4.2476 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -3.5615 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -1.9162 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.8447 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 0.5012 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -0.6757 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9926 -2.2468 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -2.6338 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -1.4639 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 1.0598 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.6694 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 1.8330 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 1.0979 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 0.1655 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -1.0088 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -1.4923 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 -1.4577 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 0.9922 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 2.0992 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 9 1 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 10 1 0 18 17 1 0 19 18 2 0 20 18 2 0 21 18 1 0 22 21 2 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 29 23 2 0 30 29 1 0 31 30 2 0 31 21 1 0 32 1 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 6 1 0 10 37 1 1 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 17 1 0 44 22 1 0 45 25 1 0 46 25 1 0 47 26 1 0 48 26 1 0 49 27 1 0 50 27 1 0 51 30 1 0 52 31 1 0 M END > (316) 2WY_4PX2_B_701 > (316) -1102681.6960554938 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 2.8610 1.5482 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 0.4156 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.1581 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -0.7670 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -0.2220 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -0.2624 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.1085 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.9110 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.6218 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 0.4642 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.7219 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 1.7180 0.4562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 1.8882 -0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 2.3800 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -1.9682 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 1.8370 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 0.4718 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -0.3834 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -1.6989 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -0.8811 -0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 1.9907 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 1.1849 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.4192 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 0.7559 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -2.1199 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.9302 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -2.8792 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -2.3314 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -1.7283 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 0.1600 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 2.4892 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 3.4514 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 2.4860 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 0.0260 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -2.1357 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 1 0 7 6 2 0 9 8 1 0 9 5 1 0 10 5 2 0 11 5 1 0 11 2 1 0 12 10 1 0 13 12 1 0 13 11 2 0 14 1 1 0 15 4 2 0 16 14 2 0 17 16 1 0 18 17 2 0 18 3 1 0 19 18 1 0 20 8 1 0 20 7 1 0 20 2 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 12 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 19 1 0 M END > (317) 2XD_4Q0N_G_803 > (317) -562198.9037408456 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -3.1132 -2.4911 0.1219 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -2.6127 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 -1.5816 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -0.3036 -1.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 0.3339 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.7291 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 0.6351 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 0.2478 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 0.5531 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 1.3085 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.6820 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 1.4012 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 1.7164 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 1.3861 -0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 2.5275 1.3893 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 2.3568 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 2.8335 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.7162 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 1.3417 -1.7675 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3806 0.7095 -2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.2215 -1.0350 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -0.9710 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 -1.7434 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -0.9951 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -1.8787 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.9048 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -2.7490 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -2.6454 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 -3.4042 2.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -3.6290 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -2.4692 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 -1.5462 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -1.8742 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 0.5231 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2768 1.6329 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 0.1678 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 0.0640 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 1.5493 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 2.1940 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 1.9945 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 3.3017 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 3.5492 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 2.2161 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.1860 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 1.4068 -3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 0.4517 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.3249 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -1.0930 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -3.4651 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 -4.2538 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 -3.3734 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 16 2 0 18 14 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 25 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 6 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 11 1 0 40 17 1 0 41 17 1 0 42 17 1 0 19 43 1 6 44 20 1 0 45 20 1 0 46 20 1 0 47 26 1 0 48 26 1 0 49 27 1 0 50 29 1 0 51 29 1 0 M END > (318) 2Y7_4Q1E_A_302 > (318) -1291866.6249681702 $$$$ RDKit 3D 39 39 0 0 0 0 0 0 0 0999 V2000 2.0688 1.4964 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 1.0744 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 1.1858 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 0.3413 -0.7984 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4812 0.9464 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -1.0770 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -1.8450 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -2.5271 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -1.5542 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -0.8906 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 0.3913 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 1.1622 1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 0.8246 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4438 -0.1137 0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7557 0.6681 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -0.9559 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -0.4237 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 0.7261 -1.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 0.2841 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 1.0695 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 1.8632 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.6960 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -0.9749 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -1.6114 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -2.6060 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -1.1666 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -3.0994 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 -3.2308 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -0.7813 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 -2.1086 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.4516 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 1.8621 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.7116 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 -0.0184 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 1.3052 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 1.2880 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -1.7819 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -0.7545 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 0.9676 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 2 0 18 17 1 0 18 13 1 0 4 19 1 6 20 5 1 0 21 5 1 0 22 1 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 13 32 1 1 14 33 1 1 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 18 1 0 M END > (319) 2YC_4Q3A_A_904 > (319) -539952.8162754967 $$$$ RDKit 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -2.0297 1.5742 1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 1.1263 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 1.2771 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 0.3059 -0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5044 0.1436 -1.8681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 -1.0665 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -1.8048 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -2.3790 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -1.3153 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -0.6404 0.8494 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 0.6661 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 1.4333 1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 1.1692 -0.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7790 0.6541 -1.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.5851 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -1.2217 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -0.6468 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 0.8491 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 0.7932 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -0.2063 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 1.0406 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 1.8458 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -1.6659 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -0.8983 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.1292 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -2.6196 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -3.0936 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -2.9204 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -1.7930 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.5587 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -1.2029 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 2.2584 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 0.8924 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -0.9938 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -2.1634 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -0.7967 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 -1.1682 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 1.2260 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 1.3804 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 18 13 1 0 4 19 1 1 20 5 1 0 21 5 1 0 22 1 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 13 32 1 6 33 14 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 M END > (320) 2YF_4Q3B_A_904 > (320) -539955.9770676905 $$$$ RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 -1.5861 -2.0305 -0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 1.7864 0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -1.3142 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -0.5705 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6972 0.6947 0.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5335 1.5969 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 2.6538 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 1.1244 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.0478 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 1.0817 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.7355 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 2.0412 -0.5865 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 1.7225 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 1.7152 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 0.7629 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.0743 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -1.8570 1.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -3.0730 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -3.6978 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.8453 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.1735 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -0.8248 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 0.2864 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 2.3968 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 3.4434 0.2627 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 0.0624 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -1.6577 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -2.2437 -0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 2.7035 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -0.4195 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 0.4451 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 3.6696 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 0.9449 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 2.5480 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 0.8427 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 1.9607 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 0.2517 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -3.4892 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -2.5150 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -4.2011 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -3.0796 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -3.2143 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 2 1 0 6 2 1 0 7 6 1 0 11 4 1 0 13 10 1 0 13 9 2 0 13 12 1 0 14 9 1 0 15 10 2 0 16 15 1 0 16 14 2 0 16 5 1 0 17 11 2 0 18 17 1 0 19 18 2 0 20 19 1 0 20 11 1 0 21 20 1 0 22 4 1 0 22 1 2 0 23 22 1 0 23 6 2 0 24 8 1 0 24 7 2 0 25 24 1 0 26 23 1 0 26 8 2 0 26 3 1 0 27 3 2 0 28 3 1 0 28 1 1 0 29 2 1 0 4 30 1 6 5 31 1 1 32 7 1 0 33 8 1 0 34 9 1 0 35 10 1 0 36 14 1 0 37 15 1 0 38 18 1 0 39 21 1 0 40 21 1 0 41 21 1 0 42 28 1 0 M END > (321) 2YQ_4PJT_C_1104 > (321) -838862.0865574079 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.7431 1.5645 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 2.2465 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 1.9591 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 1.0941 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 0.4786 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 0.6259 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 1.6633 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -0.2869 1.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -0.4324 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -1.6084 0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 0.6059 -0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.2123 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 0.8939 1.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 1.4783 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 1.3957 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 0.1795 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -0.9967 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5485 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -1.7828 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -1.9668 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -2.8473 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -2.3503 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -2.1058 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -1.3028 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -0.7526 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -0.9834 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 -1.1764 -1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 2.8974 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -0.2413 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -1.7512 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -2.3627 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 0.5002 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 2.7421 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 0.1919 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 1.8190 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 0.4129 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -0.0790 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 -0.7557 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 -1.8676 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -2.9840 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -2.5537 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.1513 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -0.5498 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 9 1 0 11 7 1 0 12 3 1 0 13 4 1 0 14 13 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 7 2 0 20 19 1 0 21 20 2 0 22 19 2 0 23 22 1 0 24 23 2 0 24 17 1 0 25 24 1 0 26 25 2 0 26 19 1 0 27 20 1 0 28 2 1 0 29 5 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 22 1 0 41 23 1 0 42 25 1 0 43 26 1 0 M CHG 2 15 1 27 -1 M END > (322) 2YY_4Q8W_A_402 > (322) -784774.8484232654 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4314 1.6511 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.4057 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -0.6707 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.5761 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.6674 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 1.8882 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 3.0227 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 0.2820 1.1378 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -1.4708 -0.0999 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 0.4711 -1.0023 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -0.9301 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.3318 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 -1.0975 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 1.1691 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -3.0819 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.7634 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 0.7281 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 0.2864 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -0.0437 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -0.1952 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -1.6682 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -0.4368 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 2.4719 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -1.7331 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 2.2720 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -2.0382 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.9765 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -3.8716 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -3.3284 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -3.0291 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 1.6968 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -2.5730 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -0.4013 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 13 11 2 0 14 12 1 0 16 15 1 0 16 4 1 0 17 5 1 0 18 12 2 0 18 11 1 0 18 2 1 0 19 14 2 0 19 13 1 0 20 19 1 0 20 10 1 0 20 9 1 0 20 8 1 0 21 16 2 0 22 21 1 0 22 17 2 0 23 1 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 15 1 0 30 15 1 0 31 17 1 0 32 21 1 0 33 22 1 0 M END > (323) 2ZI_4UFU_A_2165 > (323) -691140.3293187815 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.8459 1.3864 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.2165 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.7127 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -0.0822 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -1.4240 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -1.7581 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -0.7202 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.7546 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 0.4841 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 1.3758 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 0.9751 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -2.1850 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -2.7840 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 0.7946 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 2.3800 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.9945 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 7 1 0 12 11 2 0 12 4 1 0 13 5 1 0 14 6 1 0 15 9 1 0 16 10 1 0 17 12 1 0 M CHG 2 2 1 3 -1 M END > (324) 2ZM_4MSA_A_900 > (324) -366954.7007427468 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.8459 -1.3864 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -0.2165 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 0.7127 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 0.0822 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 1.4239 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 1.7581 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 0.7202 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 0.7546 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -0.4841 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -1.3757 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.6343 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -0.9751 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 2.1850 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 2.7840 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -0.7945 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -2.3800 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 -1.9945 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 7 1 0 12 11 2 0 12 4 1 0 13 5 1 0 14 6 1 0 15 9 1 0 16 10 1 0 17 12 1 0 M CHG 2 2 1 3 -1 M END > (325) 2ZM_4N9C_A_601 > (325) -366954.76697188796 $$$$ RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 0.5701 1.7673 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.6884 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -0.1094 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.5213 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -1.1255 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -1.6752 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.5713 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -2.0198 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -1.4018 0.7459 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0374 0.0041 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 0.9450 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 1.7165 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 1.4163 -0.0435 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 3.0450 0.2663 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.4719 -1.1119 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 0.4069 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 2.1745 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 1.2474 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 2.0764 -0.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -0.9555 0.8467 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -1.0804 -1.2697 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -2.3872 0.0919 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -1.5050 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 -1.4992 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -1.5660 -1.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 2.5282 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -1.5751 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -2.5879 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 -1.7040 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -0.8111 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -1.3647 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -0.7978 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -2.5455 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 -1.6133 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -3.0942 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -1.8206 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -1.9413 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 1.6788 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.4073 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 3.2251 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 3 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 12 1 0 16 10 1 0 16 4 1 0 16 1 2 0 17 1 1 0 18 17 2 0 18 3 1 0 18 2 1 0 19 2 3 0 20 5 1 0 21 5 1 0 22 5 1 0 23 9 1 0 24 23 2 0 25 23 1 0 25 7 1 0 25 6 1 0 26 1 1 0 27 4 1 0 28 6 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 8 1 0 9 37 1 6 38 11 1 0 39 11 1 0 40 17 1 0 M END > (326) 30X_3G8O_A_1 > (326) -891147.2769768054 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -3.9130 -0.3667 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -1.4807 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9939 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.6962 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 0.7339 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 1.4296 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -1.6872 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 -2.5726 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -0.5289 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 -2.1757 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.3928 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -2.3948 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 3.9149 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 3.0678 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 3.3773 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 0.1547 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 1.0843 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -0.5766 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.8417 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -1.1518 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 1.1827 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 0.2701 0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 2.0528 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -2.7453 0.6751 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4123 -0.5630 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 0.3290 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -3.4732 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -2.8852 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 0.0238 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -0.7423 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -1.7461 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 -2.5744 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -3.0104 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -0.8038 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -2.3195 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 -0.8270 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -3.3305 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 -2.6164 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 -1.7694 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 4.9808 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 3.4584 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 3.9916 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 0.4462 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 2.0833 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -0.8800 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -1.6212 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -2.4701 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 3 1 0 7 1 1 0 8 7 1 0 11 7 1 0 12 7 1 0 14 13 2 0 14 4 1 0 15 13 1 0 15 3 2 0 17 16 1 0 17 5 2 0 18 5 1 0 18 2 2 0 19 9 1 0 19 8 1 0 20 16 2 0 20 2 1 0 20 10 1 0 21 4 2 0 21 3 1 0 22 9 1 0 22 6 1 0 22 1 1 0 23 6 2 0 24 2 1 0 25 1 1 0 26 1 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 12 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 17 1 0 45 18 1 0 46 19 1 0 47 19 1 0 M END > (327) 311_3CH6_D_603 > (327) -665989.8190559545 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 5.1781 1.1254 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 -1.1821 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 0.0085 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 1.0962 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 1.0063 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -1.1621 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -1.2571 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -0.1734 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -0.2200 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 0.8476 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 2.0518 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 2.0419 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0472 0.8407 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -0.3541 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -0.3636 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -1.6177 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 0.7444 -1.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -1.4381 0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -2.7315 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 0.8869 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 0.1319 0.0672 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7389 1.9871 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 1.8339 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -1.9850 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -2.1667 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 2.9719 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 2.9735 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1264 0.8508 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -1.2990 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5473 0.1157 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 1.6659 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -2.2810 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 18 16 1 0 18 9 1 0 19 16 2 0 20 10 1 0 20 9 2 0 21 17 1 0 21 3 1 0 21 2 2 0 21 1 2 0 22 4 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 14 1 0 30 17 1 0 31 17 1 0 32 18 1 0 M END > (328) 31F_4BUT_B_3165 > (328) -833947.6367302313 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -0.5460 -3.0243 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -3.0623 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 0.0771 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 0.7431 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6578 -0.9326 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2096 0.2608 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 2.0745 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 2.4001 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 1.4096 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 0.2379 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 0.5792 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -0.6337 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -0.1526 -2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -0.6859 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -0.7909 -0.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -0.3907 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -0.2645 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 0.3565 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 0.7796 -0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 1.1896 1.9039 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6017 -0.7157 1.0971 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6385 1.0529 0.4662 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 0.6067 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -1.2668 -1.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -1.7757 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -0.9973 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -0.2502 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 0.3611 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 1.5552 1.1383 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 -0.8568 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -3.5132 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -3.0853 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -3.1377 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -3.5843 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0858 -1.8997 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1319 0.4536 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 2.8476 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 3.4325 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 1.6616 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 0.4292 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 -1.1198 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -1.2434 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -0.4704 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 1.0919 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.0087 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.6735 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -1.9187 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 -1.2757 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 2 0 7 4 2 0 8 7 1 0 9 8 2 0 9 3 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 1 0 16 10 2 0 17 12 2 0 18 17 1 0 19 18 1 0 19 11 1 0 20 11 1 0 21 11 1 0 22 11 1 0 23 18 2 0 23 10 1 0 24 14 1 0 25 24 1 0 25 2 1 0 25 1 1 0 26 24 1 0 26 3 1 0 27 4 1 0 27 3 2 0 28 4 1 0 29 28 1 0 29 6 1 0 30 28 2 0 30 5 1 0 31 1 1 0 32 1 1 0 33 2 1 0 34 2 1 0 35 5 1 0 36 6 1 0 37 7 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 12 1 0 42 15 1 0 43 17 1 0 44 23 1 0 45 25 1 0 46 26 1 0 47 26 1 0 48 27 1 0 M END > (329) 31W_4PMP_A_801 > (329) -1144917.2627381922 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 3.4137 2.5510 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 3.7401 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -3.1476 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 1.2284 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -0.2626 -0.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -2.1401 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -2.8043 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -3.2268 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -2.9769 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -2.6243 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.3508 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -1.1080 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 1.4248 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2227 -0.9577 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 1.2331 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 0.8448 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1209 0.1240 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -1.3856 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -0.0388 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.9213 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 1.2300 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.4841 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 1.5633 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 2.7366 0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 3.7281 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 1.4084 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 0.2284 -0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 0.1400 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 2.4276 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.0696 -0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.5251 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 4.6779 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 1.0872 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -3.0004 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -1.8529 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -2.7452 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -3.4986 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -3.0548 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -2.4150 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -2.1030 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 2.4113 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7819 -1.7685 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -0.6768 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2745 2.0033 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6813 1.6005 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 0.5087 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 1.6940 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -2.2123 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 -1.7138 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -1.7730 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 2.0944 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -0.3531 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 3.2876 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -1.0647 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 7 3 2 0 8 3 1 0 9 8 2 0 10 9 1 0 13 11 1 0 16 15 1 0 16 5 1 0 17 15 1 0 17 14 1 0 18 14 1 0 18 5 1 0 19 12 2 0 19 5 1 0 20 12 1 0 20 11 2 0 21 19 1 0 21 13 2 0 22 11 1 0 23 22 1 0 24 23 1 0 24 2 2 0 25 2 1 0 25 1 2 0 26 23 2 0 26 1 1 0 27 26 1 0 28 27 2 0 28 4 1 0 29 4 2 0 29 1 1 0 30 28 1 0 30 6 1 0 31 10 2 0 31 7 1 0 31 6 1 0 32 2 1 0 33 4 1 0 34 6 1 0 35 6 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 10 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 14 1 0 44 15 1 0 45 15 1 0 46 16 1 0 47 16 1 0 48 18 1 0 49 18 1 0 50 20 1 0 51 21 1 0 52 22 1 0 53 29 1 0 54 30 1 0 M END > (330) 31Y_4PMT_A_801 > (330) -846972.9354150745 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 4.1491 0.3437 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.4482 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -0.2951 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -1.1194 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -1.2117 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -0.4812 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -2.0163 0.4518 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 -1.7141 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 -1.3181 1.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -0.4085 0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0036 -1.0059 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -1.6201 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -2.1765 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -2.1314 -1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -1.5273 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -0.9724 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -1.4675 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -2.5343 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 -2.4781 0.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 -1.3566 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 -0.2842 1.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 -0.3354 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 0.9721 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 1.4071 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 2.6966 2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 3.5439 1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 3.1261 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 1.8598 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 4.1182 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 3.6221 -0.8875 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 4.3579 -1.5896 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -2.5291 2.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 0.9136 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 1.0936 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.5598 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -1.6647 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -2.6461 -3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 -2.5476 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -0.5285 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 -3.4694 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1763 -1.3122 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 0.5626 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 0.7420 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 3.0736 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 1.5754 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 5.0749 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -2.9882 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -2.9504 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 8 2 0 10 9 1 0 10 3 1 0 10 11 1 6 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 10 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 27 1 0 30 29 1 0 31 29 1 0 32 8 1 0 33 1 1 0 34 2 1 0 35 6 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 16 1 0 40 18 1 0 41 20 1 0 42 22 1 0 43 24 1 0 44 25 1 0 45 28 1 0 46 29 1 0 47 32 1 0 48 32 1 0 M END > (331) 32D_4B05_A_1391 > (331) -940340.5719406103 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 2.1407 0.4866 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 0.4796 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 1.6772 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -0.6689 0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.6738 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.7618 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 0.1844 -0.2144 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.8290 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -1.4952 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 0.4925 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -3.1361 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -4.2457 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 2.8360 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 2.9428 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -0.7311 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -0.5206 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -1.1568 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 3.4196 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 -1.2746 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -0.2939 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -2.1673 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 1.3159 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -5.2158 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 2.8612 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 3.6599 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -1.4811 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 0.3073 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 -1.4224 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -2.0869 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -0.3868 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 4.3613 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 2.6924 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 3.5784 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 -2.2853 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -1.0503 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 0.7300 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 -0.4755 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 2 0 5 4 1 0 5 1 1 0 6 3 1 0 6 1 2 0 7 1 1 0 8 5 2 0 9 8 1 0 9 7 2 0 10 2 1 0 11 8 1 0 12 11 3 0 13 6 1 0 14 3 1 0 15 10 1 0 16 15 1 0 17 15 1 0 18 14 1 0 19 17 1 0 20 19 1 0 20 16 1 0 21 9 1 0 22 10 1 0 23 12 1 0 24 14 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 16 1 0 29 17 1 0 30 17 1 0 31 18 1 0 32 18 1 0 33 18 1 0 34 19 1 0 35 19 1 0 36 20 1 0 37 20 1 0 M CHG 2 7 1 13 -1 M END > (332) 32V_4PM0_A_503 > (332) -765632.5635309708 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 0.4859 1.1584 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.2184 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -1.0774 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.4606 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -2.8807 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -2.2273 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 0.6043 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.1448 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 0.2016 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 1.2881 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 2.0517 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 1.7067 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.5414 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.7889 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -0.5565 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.7527 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -1.5505 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 1.0714 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -1.2225 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 0.0765 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 2.9434 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 3.8169 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 3.8082 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 -3.6065 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -3.2553 0.9785 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -2.3421 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 -2.1394 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -1.1409 -1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -2.0511 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 1.5433 -0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 4.3013 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 2.1683 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 -0.3698 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 1.5381 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 2.9047 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 2.2828 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -2.5471 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 2.0652 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4056 0.2810 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 3.2170 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 3.1158 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 3.4517 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 4.8409 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 2.7844 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 4.3860 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -4.1767 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -2.9876 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -2.8044 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -1.5686 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -2.5295 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 5.2273 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 4 1 0 14 13 2 0 14 1 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 17 2 0 20 19 1 0 20 18 2 0 22 21 1 0 23 22 1 0 24 5 2 0 25 6 1 0 25 5 1 0 26 6 2 0 27 19 1 0 28 8 1 0 29 28 1 0 30 21 1 0 30 16 1 0 30 14 1 0 31 23 1 0 32 1 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 12 1 0 37 17 1 0 38 18 1 0 39 20 1 0 40 21 1 0 41 21 1 0 42 22 1 0 43 22 1 0 44 23 1 0 45 23 1 0 46 25 1 0 47 27 1 0 48 29 1 0 49 29 1 0 50 29 1 0 51 31 1 0 M END > (333) 330_2IO6_A_901 > (333) -886835.2814332497 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 0.5850 3.0365 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 2.1029 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 2.1870 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 0.8009 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 0.7892 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.3919 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -0.4853 -0.0582 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 -1.5919 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -1.6005 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -0.4074 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -0.4920 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -1.4641 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 0.5828 -0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.7428 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -2.5224 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -2.5318 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 0.5541 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 1.3449 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 5 1 0 15 8 1 0 16 9 1 0 17 13 1 0 18 13 1 0 M CHG 2 2 1 3 -1 M END > (334) 33E_4TKI_A_1203 > (334) -566674.3894480573 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -1.6292 1.4259 0.0221 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.6979 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -0.2635 0.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1800 -1.4582 0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.2586 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -1.1817 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3900 -2.3930 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -2.3652 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 0.4403 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 1.6456 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 -0.0556 -1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.1038 -0.0463 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8771 0.6930 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8884 -0.3487 -0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -0.2345 0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 1.1895 0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5189 1.8168 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.1220 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.6989 -0.4658 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 0.9830 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 1.7709 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.5350 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 0.1778 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 -0.5948 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 -2.0873 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 2.0590 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -0.3686 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -2.1221 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -1.2469 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.3887 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -3.3147 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -2.2386 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -0.1283 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 1.0463 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -0.1577 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 1.3113 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 2.0991 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 2.7045 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -2.1220 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 -1.1240 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 1.4390 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 0.8955 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 2.8059 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 1.7749 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 3 1 0 10 9 1 0 11 9 2 0 12 6 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 2 1 0 23 2 1 0 3 24 1 1 25 4 1 0 26 10 1 0 27 5 1 0 28 5 1 0 6 29 1 6 30 7 1 0 31 7 1 0 32 8 1 0 12 33 1 1 13 34 1 6 35 14 1 0 16 36 1 1 37 17 1 0 38 17 1 0 39 18 1 0 40 18 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 M END > (335) 33V_4QHC_A_401 > (335) -1064424.1967307054 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -3.1773 -1.2539 1.6527 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -2.6178 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -2.1778 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -2.1152 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -1.5512 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -1.2931 -1.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -1.6944 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -1.2310 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.4843 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -1.1216 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 -0.4887 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -0.2547 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 -0.6265 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -0.1449 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 0.5162 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -0.1129 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 0.9171 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 1.5222 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 0.9006 -0.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 -0.1166 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 2.7329 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 1.2196 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.4942 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 1.7711 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 1.7504 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 1.4738 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 1.2213 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 2.0143 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 1.9638 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -2.8215 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -3.4647 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.9587 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -1.3066 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 0.2214 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -0.4471 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5846 0.7021 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7395 -0.1054 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 1.4696 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 2.4617 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 3.2830 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 3.3586 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 1.4612 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 1.9853 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 1.4533 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 1.0198 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 2.1432 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 2.7394 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 0.9815 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 3 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 14 1 0 16 1 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 16 2 0 21 18 1 0 22 17 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 25 1 0 29 28 1 0 30 2 1 0 31 2 1 0 32 9 1 0 33 10 1 0 34 12 1 0 35 13 1 0 36 15 1 0 37 15 1 0 38 15 1 0 39 21 1 0 40 21 1 0 41 21 1 0 42 23 1 0 43 24 1 0 44 26 1 0 45 27 1 0 46 29 1 0 47 29 1 0 48 29 1 0 M END > (336) 34M_3UDD_A_1 > (336) -1049243.050461476 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -7.0042 -0.6981 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.4682 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 -1.0081 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -0.1556 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 0.3493 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 -1.3835 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -0.8796 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 -0.0306 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 -0.1632 -1.9143 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.1449 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 -1.3235 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -2.4159 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 -3.6182 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -1.2677 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 -0.0894 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 1.0287 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 1.0689 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 2.3303 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 2.5723 -0.3650 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 1.5261 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 0.8930 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 0.2200 1.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 1.3066 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7844 -1.3547 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 0.0477 -1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8697 -0.0230 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 -1.4445 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 1.0055 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 -2.0396 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -1.1375 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 -3.5126 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -3.9670 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -4.3424 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -2.1467 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -0.0742 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 1.9051 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 3.2102 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 2.3247 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 8 2 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 2 0 16 10 1 0 17 16 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 2 2 0 23 20 1 0 23 2 1 0 24 3 1 0 24 1 1 0 25 1 1 0 25 4 1 0 26 1 1 0 27 1 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 13 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 18 1 0 38 18 1 0 M END > (337) 34O_3F7Z_A_3000 > (337) -981967.6143877627 $$$$ RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 3.1827 -0.0136 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -1.0407 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -2.3855 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -0.0876 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 1.8952 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 1.1824 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 0.6941 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 1.6225 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 1.0436 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 0.2991 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1009 -0.3780 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 2.2130 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -1.0071 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2101 -1.4008 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3559 0.7302 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 0.2766 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 0.6238 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -0.3580 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 2.1565 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -1.1449 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -2.4133 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -3.1525 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -2.7212 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -1.6901 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -0.3480 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 0.4404 0.6612 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 2.5697 0.7038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 1.9855 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 1.0206 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 2.6583 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 1.3957 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3590 1.8296 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1511 -0.4106 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 -2.4192 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7101 1.7161 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -0.6836 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -1.3491 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 3.1393 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -4.1552 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -3.7514 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -1.8823 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 3.5730 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 4 1 0 10 9 1 0 12 9 2 0 13 10 1 0 14 13 1 0 14 11 2 0 15 11 1 0 15 10 2 0 16 9 1 0 17 16 1 0 17 5 2 0 18 17 1 0 18 4 2 0 19 6 2 0 19 5 1 0 20 4 1 0 20 2 1 0 21 20 2 0 22 21 1 0 22 3 1 0 23 3 2 0 24 23 1 0 25 24 2 0 25 1 1 0 25 7 1 0 26 8 2 0 26 7 1 0 27 8 1 0 28 27 1 0 28 7 2 0 29 1 1 0 30 5 1 0 31 6 1 0 32 8 1 0 33 11 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 18 1 0 38 19 1 0 39 22 1 0 40 23 1 0 41 24 1 0 42 27 1 0 M END > (338) 35F_3E7O_A_1 > (338) -784630.8165799311 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.8385 -2.1846 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 0.7483 1.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.8139 0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -1.2774 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -1.0102 -0.8306 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 -0.0340 -1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -0.3089 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 1.4070 -0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 0.3749 -1.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -2.1183 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 2.0329 -0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -1.1329 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -0.2263 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 0.9213 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -0.0683 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -1.3115 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -0.6783 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.8015 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1029 0.9905 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -2.9445 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 1.4048 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.6690 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 0.4029 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 2.1957 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 0.9596 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 2.3964 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -2.8188 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -0.7753 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -2.3455 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -0.7528 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -1.2064 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 1.3348 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 4 1 0 10 1 1 0 12 10 2 0 12 5 1 0 13 12 1 0 13 7 2 0 13 2 1 0 14 3 2 0 14 2 1 0 15 14 1 0 15 6 2 0 15 5 1 0 16 4 1 0 17 16 1 0 18 17 1 0 18 8 1 0 19 18 1 0 19 11 1 0 19 9 2 0 20 1 1 0 21 2 1 0 22 5 1 0 23 7 1 0 24 11 1 0 25 8 1 0 26 8 1 0 27 10 1 0 28 16 1 0 29 16 1 0 30 17 1 0 31 17 1 0 18 32 1 1 M END > (339) 35K_4QF9_B_301 > (339) -584194.155060249 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 2.1434 0.4630 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -0.8748 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 -0.9715 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -3.2450 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -2.9342 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.9791 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2111 0.5163 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 1.7215 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 1.7310 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 3.2674 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 3.2184 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 2.4515 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 1.0579 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 0.1990 0.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -1.8924 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -3.8701 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.6612 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -0.5542 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -0.7135 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -3.0995 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 0.5102 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 2.8759 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 2.8729 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 0.9820 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -1.8350 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -3.8164 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -2.0911 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 -0.3901 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 1.7679 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 1.7636 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 2.2644 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 3.7490 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 3.8307 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 4.2329 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 2.7350 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 2.8731 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 2.5188 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -4.8584 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 3.8384 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 8 7 2 0 11 10 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 13 1 0 14 3 2 0 15 4 2 0 15 2 1 0 16 5 1 0 16 4 1 0 17 15 1 0 17 5 2 0 18 17 1 0 19 18 2 0 19 6 1 0 20 6 2 0 20 5 1 0 21 19 1 0 21 9 2 0 21 7 1 0 22 8 1 0 23 22 2 0 23 9 1 0 24 1 1 0 25 3 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 16 1 0 39 23 1 0 M END > (340) 35X_4QP9_A_401 > (340) -619124.2749995725 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 5.1879 -0.2678 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -0.3482 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.4364 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.6040 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.5078 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 1.6165 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.2218 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.0750 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 -1.2951 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -0.2202 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -0.4827 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8207 1.0764 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 1.2926 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 -0.2043 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 0.6119 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -1.1488 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 -1.2262 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 0.5385 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 0.4712 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -1.3135 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -1.9045 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -2.2907 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.3386 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.9105 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 2.2913 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 8 1 0 22 9 1 0 23 11 1 0 24 12 1 0 25 13 1 0 M END > (341) 36M_4TV1_A_601 > (341) -385544.3364714704 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 0.9802 -3.9696 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -3.0477 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -1.8700 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 -0.7586 0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0151 0.4348 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 0.4104 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.5377 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.8494 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -0.1388 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -0.6936 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 1.2277 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.0535 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 1.4943 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 0.1341 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -0.4662 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 0.0994 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.2722 -0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2535 -0.9193 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -1.5254 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -2.1185 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -1.1488 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 3.5470 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 2.7690 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 3.2176 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -1.7498 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 3.1082 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 2.1153 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -1.4613 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 -0.4219 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.6973 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -1.3784 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 4 1 0 10 9 1 0 11 9 2 0 11 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 10 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 3 1 0 20 3 1 0 4 21 1 1 22 8 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 12 1 0 27 13 1 0 28 15 1 0 29 18 1 0 30 18 1 0 31 18 1 0 M END > (342) 372_4GR9_B_304 > (342) -513629.3397548219 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 -0.3191 -2.6137 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -1.4959 -0.1374 P 0 0 2 0 0 5 0 0 0 0 0 0 -1.5435 -0.1426 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 0.8527 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 1.6030 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 2.4084 -0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -1.7632 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.5470 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 0.3048 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.5401 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -0.3304 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 1.1588 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 1.9275 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 1.0303 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 0.3116 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -0.6732 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 0.2388 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.5556 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 2.2891 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 0.9072 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 2.9550 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 3.0357 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 1.7438 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 0.0571 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -1.3367 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 1.0838 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -1.5905 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -0.2715 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -0.7574 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 -0.8447 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 1.3064 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 1.5470 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 2.3573 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 2.7624 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 1.6410 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.3010 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 2 7 1 6 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 6 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 14 1 0 M CHG 2 6 1 7 -1 M END > (343) 381_4MS1_A_501 > (343) -590698.8904975447 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 4.9360 0.7193 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 0.3011 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -0.8716 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 1.1852 -0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 0.9820 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 1.8290 -1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -0.3006 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -1.1497 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -2.3087 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -2.2570 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.0849 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -0.7073 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -1.5836 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -1.2000 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 0.0685 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 0.9442 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 0.5647 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 1.3118 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 2.6477 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 1.6174 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -0.0827 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 0.9346 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 2.0758 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -2.5606 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -1.8818 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 0.3841 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 1.9215 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 3.2168 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 2.7121 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 3.0598 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 4 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 19 1 0 29 19 1 0 30 19 1 0 M END > (344) 38B_4TX6_B_401 > (344) -560072.8277500628 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -2.9161 -1.8317 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -2.1871 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -1.1490 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.1264 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -0.5548 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -0.8442 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -1.0299 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -1.7927 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -1.4620 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -3.0303 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -3.5214 -0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -2.5724 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 -2.7835 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -1.5828 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 0.3614 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 1.6802 0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.2466 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 3.5132 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 4.1007 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 1.6072 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 2.2017 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 3.4478 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 4.0704 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -1.6842 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 3.1304 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -1.7483 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 2.3611 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 -3.2167 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 -1.3276 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 0.2059 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.1308 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -0.0507 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.5653 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -3.5780 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -3.7348 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 -0.5919 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -2.3316 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 2.2928 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 4.0325 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 5.0763 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 0.6422 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 1.6861 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 4.9722 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 4.3404 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -1.3131 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -2.7250 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -2.8083 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -1.3281 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 12 9 1 0 13 12 1 0 13 1 1 0 15 5 2 0 15 4 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 19 2 0 23 22 1 0 24 14 1 0 24 6 1 0 25 23 1 0 26 14 1 0 26 7 1 0 27 25 3 0 28 2 1 0 29 3 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 9 1 0 34 10 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 16 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 23 1 0 45 24 1 0 46 24 1 0 47 26 1 0 48 26 1 0 M END > (345) 38R_4BGQ_A_1000 > (345) nan $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 -2.2485 1.4130 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 2.4417 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 2.1107 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 0.8779 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -0.1488 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 0.0761 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.6992 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 0.2021 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 1.4956 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -0.1685 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 -1.2479 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 0.7925 -0.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7656 0.6697 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4583 1.7280 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1092 1.5746 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 -2.1871 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.4253 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -1.9193 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -3.3003 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -3.7975 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -2.9690 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -1.6003 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -1.0841 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -0.7527 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -1.1945 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 0.5627 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 1.5490 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 2.7740 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 3.5203 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 2.7444 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 1.4694 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -4.2289 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 2.9259 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 2.4537 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 1.6696 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0017 -0.3319 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 0.7567 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5365 1.6308 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1663 2.7228 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6148 2.3324 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4103 0.5936 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 1.6756 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -2.6128 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -2.4626 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 -2.6166 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -2.1251 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -4.8580 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -3.3637 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -0.0390 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 0.8684 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4174 3.2121 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 0.6022 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -3.9424 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -4.2360 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -5.2435 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 8 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 7 1 0 17 5 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 22 1 0 25 24 2 0 26 24 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 1 0 31 30 2 0 31 27 1 0 32 19 1 0 33 3 1 0 34 9 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 14 1 0 40 15 1 0 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 20 1 0 48 21 1 0 49 23 1 0 50 26 1 0 51 30 1 0 52 31 1 0 53 32 1 0 54 32 1 0 55 32 1 0 M END > (346) 39P_3MVM_A_361 > (346) -917490.1580584815 $$$$ RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 2.0680 0.0510 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -0.9106 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -2.0052 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -2.9772 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -2.1199 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -1.1519 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -0.0609 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 1.0031 -1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5284 1.2508 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 2.3198 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 3.2580 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 4.3706 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 2.5703 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 2.8255 0.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.6997 0.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.6955 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -0.6126 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -0.8037 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 -2.0568 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -3.1370 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -2.9561 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -1.7060 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.8996 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -0.8140 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -2.7764 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -2.9709 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -1.2492 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 0.7502 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 2.4931 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 1.6444 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 0.0321 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 -2.1905 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 -4.1144 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 -3.7938 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -1.5708 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 13 9 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 9 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 1 1 0 24 2 1 0 25 4 1 0 26 5 1 0 27 6 1 0 8 28 1 6 29 10 1 0 30 15 1 0 31 18 1 0 32 19 1 0 33 20 1 0 34 21 1 0 35 22 1 0 M END > (347) 3A8_4U0F_A_302 > (347) -609326.841427692 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.7688 1.4393 0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.4794 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.8278 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.8696 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -1.8312 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.4813 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -0.1405 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.3230 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 1.4152 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.5658 0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 1.2000 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 2.3905 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 1.8635 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 -1.1542 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -2.8687 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -2.2445 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -0.2848 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -1.4197 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 6 1 0 17 10 1 0 18 10 1 0 M END > (348) 3AB_3HKV_B_1 > (348) -286542.8996266582 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.7689 1.4392 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 0.4794 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.8280 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.8696 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -1.8311 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -1.4811 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -0.1403 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 0.3229 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 1.4142 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -0.5655 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 1.1999 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 2.3904 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 1.8637 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 -1.1542 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.8685 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -2.2440 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -0.2842 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -1.4172 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 6 1 0 17 10 1 0 18 10 1 0 M END > (349) 3AB_3KCZ_B_1 > (349) -286542.9432593083 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.7689 1.4392 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.4793 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 0.8279 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.8697 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -1.8313 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.4813 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -0.1405 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 0.3231 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 1.4155 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -0.5662 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 2.3904 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 1.2000 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 1.8636 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 -1.1543 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -2.8688 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -2.2444 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 -0.2841 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -1.4190 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 6 1 0 17 10 1 0 18 10 1 0 M END > (350) 3AB_3SE2_C_4 > (350) -286542.8467157361 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.7689 -1.4392 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -0.4795 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -0.8281 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 0.8695 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 1.8310 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 1.4810 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 0.1403 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -0.3229 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -1.4134 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.5650 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -1.2006 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -2.3905 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -1.8637 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 1.1541 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 2.8684 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 2.2438 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 0.2841 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 1.4165 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 6 1 0 17 10 1 0 18 10 1 0 M END > (351) 3AB_4PML_A_1202 > (351) -286542.92674338305 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.7689 1.4391 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.4794 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.8280 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.8696 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -1.8311 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.4811 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -0.1403 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 0.3230 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 1.4143 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -0.5655 -0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 2.3904 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 1.1999 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 1.8637 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 -1.1542 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -2.8685 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -2.2440 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.2848 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -1.4180 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 6 1 0 17 10 1 0 18 10 1 0 M END > (352) 3AB_5N3Q_A_402 > (352) -286542.5920443427 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.9499 -2.3365 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -1.9492 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 -0.4431 -0.9024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8077 0.3139 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 0.1378 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 0.7994 0.9409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1659 1.8765 1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 1.1893 -0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1067 1.1446 -0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 2.1708 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 1.8614 -0.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 0.5404 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -0.3880 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 -0.0801 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 -1.6323 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -1.9441 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -1.1689 0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 0.0766 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -1.9585 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -2.2009 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -2.5084 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -0.3088 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 0.8924 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -0.6429 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 0.0800 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 2.4904 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 2.2312 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 3.1433 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 -0.7852 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 0.8535 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -2.9639 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 12 1 0 18 9 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 6 23 5 1 0 24 5 1 0 6 25 1 1 26 7 1 0 8 27 1 6 28 10 1 0 29 14 1 0 30 14 1 0 31 16 1 0 M END > (353) 3AD_3ONF_A_504 > (353) -557823.205059375 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.9483 2.3364 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 1.9509 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 0.4453 -0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8091 -0.3138 -1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -0.1360 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -0.8003 0.9404 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1687 -1.8789 1.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -1.1890 -0.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1062 -1.1439 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -2.1708 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -1.8620 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.5408 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.3869 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 0.0771 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.6321 0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 1.9448 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 1.1699 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 -0.0762 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 1.9589 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 2.2017 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 2.5119 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 0.3132 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -0.8892 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 0.6449 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -0.0829 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -2.4901 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -2.2309 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -3.1432 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 0.7826 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -0.8560 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 2.9653 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 12 1 0 18 9 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 6 23 5 1 0 24 5 1 0 6 25 1 1 26 7 1 0 8 27 1 6 28 10 1 0 29 14 1 0 30 14 1 0 31 16 1 0 M END > (354) 3AD_6F3P_C_502 > (354) -557822.9806816296 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.1349 2.4934 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 1.1537 0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0022 0.9739 0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6276 1.9173 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.4330 -0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2765 -1.5363 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -1.6333 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -0.6687 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 0.2647 -0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2336 -0.3615 -0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 0.3701 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.6942 -0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 2.0693 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 1.3070 0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -0.0217 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -0.7812 0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.5555 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -1.8318 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -1.6805 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -2.7094 -0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 2.5311 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 0.7369 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 1.0309 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.7135 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -0.4566 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -1.3057 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -2.4907 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 -1.9736 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 0.8967 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 3.1337 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -1.7787 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 -0.3409 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -3.5972 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -2.4988 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 2 0 17 11 1 0 18 17 1 0 19 18 2 0 19 10 1 0 20 19 1 0 21 1 1 0 2 22 1 1 3 23 1 1 24 4 1 0 5 25 1 6 26 6 1 0 27 6 1 0 28 7 1 0 9 29 1 6 30 13 1 0 31 16 1 0 32 16 1 0 33 20 1 0 34 20 1 0 M END > (355) 3BH_3FZH_A_401 > (355) -639832.8474016655 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.1355 -2.4936 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -1.1540 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0023 -0.9739 -0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6282 -1.9162 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.4337 0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2755 1.5360 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 1.6325 -1.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 0.6698 1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -0.2641 0.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2335 0.3617 0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -0.3701 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -1.6942 0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -2.0696 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 -1.3076 -0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 0.0211 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 0.7804 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 0.5552 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 1.8316 0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 1.6806 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 2.7098 0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -2.5315 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 -0.7381 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -1.0320 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -2.7127 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 0.4583 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.3046 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 2.4909 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 1.9730 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -0.8952 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -3.1339 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 1.7780 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 0.3402 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 3.5973 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 2.4991 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 2 0 17 11 1 0 18 17 1 0 19 18 2 0 19 10 1 0 20 19 1 0 21 1 1 0 2 22 1 6 3 23 1 6 24 4 1 0 5 25 1 1 26 6 1 0 27 6 1 0 28 7 1 0 9 29 1 1 30 13 1 0 31 16 1 0 32 16 1 0 33 20 1 0 34 20 1 0 M END > (356) 3BH_6DFM_B_501 > (356) -639825.3207291546 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 1.8114 1.8814 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 1.0101 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -0.3294 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 -0.7852 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 0.0850 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 1.4372 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.7141 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -1.9861 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -2.0352 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -0.2265 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 0.6080 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 1.2659 1.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 2.9247 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 1.3992 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.0022 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 2.1186 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -2.8707 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.8581 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -1.0705 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 0.3664 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 4 1 0 10 7 1 0 11 10 1 0 12 11 3 0 13 1 1 0 14 2 1 0 15 3 1 0 16 6 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 10 1 0 M END > (357) 3BO_6ELG_B_201 > (357) -311073.30005826236 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 0.3217 -1.9495 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -1.7812 0.6513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -0.4753 -0.0643 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.8297 -0.1157 0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 -0.8524 -1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.7665 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 1.9966 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 2.9914 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 2.7676 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 1.4737 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.3981 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -0.9066 0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.2949 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -1.3887 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.9464 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -2.9149 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -1.6854 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 3.9815 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 3.5922 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 1.3004 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -2.2690 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -0.5846 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -1.6678 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 -2.1380 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -0.4344 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 2 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 13 1 0 22 13 1 0 23 14 1 0 24 14 1 0 25 14 1 0 M END > (358) 3C2_4U4X_A_801 > (358) -643088.342913077 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -0.4601 -1.3421 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -2.0007 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 1.1985 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 0.8886 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8091 0.0972 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -1.3385 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.0847 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 2.0955 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 3.4236 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 2.2947 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.9625 -2.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 0.4116 -1.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 -1.2272 1.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -2.4576 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -2.5114 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.4581 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.4315 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -0.3799 0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 0.6308 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.6344 0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -0.4031 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 -1.4313 -0.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 1.6333 1.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -3.0272 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -2.0293 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 1.8379 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 0.6003 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 0.0848 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 -1.9061 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.3188 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -0.0387 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 0.5942 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 2.6622 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 3.0580 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 4.0402 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 4.0493 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 0.5083 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -3.2544 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -3.3327 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 -0.3682 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 2.4356 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 1.6717 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 4 1 0 10 9 1 0 10 8 2 0 10 3 1 0 11 8 1 0 12 11 1 0 12 3 2 0 13 7 1 0 13 2 1 0 13 1 1 0 14 1 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 16 1 0 23 19 1 0 24 2 1 0 25 2 1 0 4 26 1 1 27 5 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 11 1 0 38 14 1 0 39 15 1 0 40 21 1 0 41 23 1 0 42 23 1 0 M END > (359) 3C8_4U41_A_401 > (359) -630727.8728539037 $$$$ RDKit 3D 34 34 0 0 0 0 0 0 0 0999 V2000 -1.0126 0.6215 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 1.5876 -0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.9822 -1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 1.2237 1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 0.9507 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 1.7065 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -0.5275 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 1.0964 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -1.1459 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -1.7646 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -0.8957 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -0.5184 0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -1.9437 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9045 -0.3908 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 0.7966 -0.0850 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.0446 -1.0506 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 1.0506 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 1.3817 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.6872 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 2.7526 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -1.0631 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.6369 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 1.6234 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.2061 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -1.1070 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -2.1971 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -1.7651 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 -2.6182 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -0.8553 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -1.0781 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.3460 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -0.3531 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -2.9402 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -0.8103 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 1 0 12 10 1 0 13 11 1 0 13 10 1 0 13 3 1 0 14 12 1 0 14 9 1 0 14 8 1 0 15 11 1 0 15 4 1 0 15 2 2 0 15 1 2 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 12 1 0 13 33 1 1 34 14 1 0 M CHG 2 4 -1 12 1 M END > (360) 3CX_3Q7F_B_522 > (360) -695759.8358381934 $$$$ RDKit 3D 34 34 0 0 0 0 0 0 0 0999 V2000 3.2791 -1.5214 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -1.2772 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 2.0039 -1.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -0.6449 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -0.9250 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.7084 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 0.5583 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 -1.1518 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 1.1189 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 1.7321 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 0.9294 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 0.4920 0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 1.9448 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9242 0.3383 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -0.7502 -0.1167 S 0 0 0 0 0 6 0 0 0 0 0 0 0.3517 -0.6792 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -1.0494 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -1.3145 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -1.6570 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 -2.7600 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 1.1130 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.6958 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -1.7054 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -1.2741 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 1.0524 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 2.1748 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 1.7143 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 2.6068 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 0.8503 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 1.1820 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 1.0867 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 0.3840 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 2.9446 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 0.7102 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 1 0 12 10 1 0 13 11 1 0 13 10 1 0 13 3 1 0 14 12 1 0 14 9 1 0 14 8 1 0 15 11 1 0 15 4 2 0 15 2 1 0 15 1 2 0 16 2 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 3 1 0 32 12 1 0 13 33 1 1 34 14 1 0 M END > (361) 3CX_4Z7X_A_501 > (361) -695771.7772604178 $$$$ RDKit 3D 34 34 0 0 0 0 0 0 0 0999 V2000 -3.5897 -1.5407 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -0.4511 1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 2.1430 0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -1.4659 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -0.5924 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 -1.6010 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 0.8217 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -1.2688 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 1.1542 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 1.5287 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 0.7870 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 0.3964 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 1.8533 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8370 0.1476 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -0.7677 0.0996 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7248 1.2951 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 -0.8255 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -0.6561 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -2.6081 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -1.5812 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.9020 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 1.5423 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -1.3389 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.9852 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 2.1678 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 1.1185 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.2999 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 2.4436 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.5269 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 1.1167 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -0.8630 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.5042 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 2.7898 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 0.2056 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 1 0 12 10 1 0 13 11 1 0 13 10 1 0 13 3 1 0 14 12 1 0 14 9 1 0 14 8 1 0 15 11 1 0 15 4 1 0 15 2 2 0 15 1 2 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 4 1 0 32 12 1 0 13 33 1 6 34 14 1 0 M END > (362) 3CX_5M82_A_702 > (362) -695779.9195948777 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 4.5908 1.6628 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 1.9594 0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 2.2654 1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 1.9280 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 2.2202 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 2.1862 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 1.6009 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.5590 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 1.8507 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 1.8519 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 2.3750 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 1.2370 0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6823 1.6416 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 1.0311 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 0.3473 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 0.0865 -0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.3767 0.3856 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.4023 -2.3639 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -1.4402 1.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.3889 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -1.0049 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -1.1875 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -1.9188 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.0978 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -1.7675 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -2.1636 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -1.7348 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 -3.6997 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -1.5694 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.4639 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 2.3967 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 1.4035 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 1.3370 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 2.8533 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 3.1387 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 0.9284 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 0.8095 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 2.5027 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 1.8883 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 0.2673 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 1.6423 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -0.6167 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 0.9694 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -0.6154 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.9007 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -2.2381 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -2.5418 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 -2.0166 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -0.6588 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -2.2253 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -4.0430 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -4.1395 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -4.0595 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -2.0392 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -1.7284 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -0.5031 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 20 2 0 22 21 1 0 23 20 1 0 24 23 2 0 25 24 1 0 25 22 2 0 26 25 1 0 27 26 1 0 28 26 1 0 29 26 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 11 1 0 35 11 1 0 12 36 1 1 37 13 1 0 38 13 1 0 39 13 1 0 40 14 1 0 41 14 1 0 42 15 1 0 43 15 1 0 44 21 1 0 45 22 1 0 46 23 1 0 47 24 1 0 48 27 1 0 49 27 1 0 50 27 1 0 51 28 1 0 52 28 1 0 53 28 1 0 54 29 1 0 55 29 1 0 56 29 1 0 M CHG 2 2 1 3 -1 M END > (363) 3CZ_3CZR_A_293 > (363) -1054648.36871841 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.7713 2.3458 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 1.8010 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.3064 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6980 -0.5337 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -1.2584 -0.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2258 -1.2234 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -0.1355 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 1.1485 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 1.9328 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 1.5965 0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 0.3135 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -0.0206 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -0.6281 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -1.9856 -0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.2887 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -0.6537 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -0.0657 0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2473 -0.9586 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 1.9569 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 1.9140 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 2.3609 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 0.0738 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 -2.3236 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 2.9837 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 -0.9765 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 0.7015 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -3.2838 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 0.1443 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -1.3953 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 0.8173 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.7285 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 7 1 0 14 13 1 0 15 14 2 0 15 6 1 0 16 5 1 0 17 16 1 0 17 3 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 6 5 23 1 6 24 9 1 0 25 12 1 0 26 12 1 0 27 15 1 0 28 16 1 0 29 16 1 0 17 30 1 1 31 18 1 0 M END > (364) 3D1_1S2G_A_1168 > (364) -557824.1503419346 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7715 -2.3452 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -1.8036 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -0.3085 -0.8087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6976 0.5300 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.2571 -0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2256 1.2225 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 0.1349 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -1.1496 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -1.9333 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -1.5961 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -0.3127 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 0.0228 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 0.6283 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 1.9860 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.2885 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.6550 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 0.0677 0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2471 0.9628 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -1.9572 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.9197 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -2.3633 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.0771 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 2.3221 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -2.9845 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 0.9790 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 -0.6986 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 3.2836 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -0.1430 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 1.3980 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -0.8132 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 1.7307 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 7 1 0 14 13 1 0 15 14 2 0 15 6 1 0 16 5 1 0 17 16 1 0 17 3 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 6 5 23 1 6 24 9 1 0 25 12 1 0 26 12 1 0 27 15 1 0 28 16 1 0 29 16 1 0 17 30 1 1 31 18 1 0 M END > (365) 3D1_4Q7F_A_603 > (365) -557824.8972134395 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7704 2.3463 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 1.7992 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.3055 0.8112 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6986 -0.5379 1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -1.2591 0.0734 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2253 -1.2237 0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -0.1359 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 1.1480 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 1.9324 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 1.5963 -0.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 0.3135 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 -0.0204 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 -0.6282 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 -1.9855 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -2.2888 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -0.6511 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -0.0632 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2480 -0.9552 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 1.9574 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 1.9085 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 2.3603 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 0.0731 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -2.3247 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.9831 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -0.9755 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 0.7023 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -3.2838 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 0.1471 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.3909 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 0.8212 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -1.7260 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 7 1 0 14 13 1 0 15 14 2 0 15 6 1 0 16 5 1 0 17 16 1 0 17 3 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 1 5 23 1 1 24 9 1 0 25 12 1 0 26 12 1 0 27 15 1 0 28 16 1 0 29 16 1 0 17 30 1 6 31 18 1 0 M END > (366) 3D1_5M67_C_503 > (366) -557823.0349406783 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.8540 -1.3733 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 0.0743 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -1.7169 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 0.1085 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.5170 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.8139 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -0.3768 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.3417 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 1.1729 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 0.9692 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -1.1723 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 -0.6846 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 0.3405 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.6736 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 2.1268 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 1.4263 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -2.4105 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 0.1869 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -2.5360 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -2.7205 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 0.1000 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 2.1745 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 1.7898 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -1.6782 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 3.2017 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 5 2 0 6 3 1 0 7 3 2 0 8 1 2 0 9 2 1 0 10 9 2 0 10 8 1 0 11 2 2 0 11 1 1 0 12 8 1 0 12 4 1 0 13 7 1 0 13 5 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 4 2 0 17 1 1 0 18 2 1 0 19 3 1 0 20 6 1 0 21 7 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 15 1 0 M END > (367) 3D8_4U43_A_401 > (367) -438507.0427590534 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -2.4770 -0.5638 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 0.3703 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -0.0828 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 -0.2045 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 0.0119 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 1.3758 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 1.4723 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 2.5773 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -0.6963 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -2.1481 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 0.2235 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 0.0548 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.0332 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 -1.1516 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -0.1887 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.9094 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 1.0344 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -1.7422 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 -1.0526 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.6662 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 -0.9619 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 0.7457 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 -0.4939 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 2.6670 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 3.4600 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 2.4947 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -2.3335 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 -2.5546 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -2.6673 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -1.7689 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -1.9989 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 -0.2886 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 1.6700 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 1.8848 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 1 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 5 2 0 10 9 1 0 11 9 1 0 11 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 1 2 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 4 1 0 24 8 1 0 25 8 1 0 26 8 1 0 27 10 1 0 28 10 1 0 29 10 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 17 1 0 M END > (368) 3DE_1Y2C_A_1003 > (368) -504295.05292353366 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.4026 -1.8229 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 -0.4657 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 0.0002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -1.0118 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -0.6535 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 1.3523 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 2.2595 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.8190 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.4556 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 0.1806 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -1.1545 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -2.2357 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -1.5923 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -0.0794 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -0.0780 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 1.7068 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 3.3172 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 2.5119 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 -1.6950 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -1.0852 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -1.6918 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 5 1 0 14 5 1 0 15 5 1 0 16 6 1 0 17 7 1 0 18 8 1 0 19 11 1 0 20 11 1 0 21 11 1 0 M END > (369) 3DM_3VXJ_A_503 > (369) -336895.57230672747 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 0.4026 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -0.4657 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 0.0002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -1.0118 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -0.6535 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 1.3523 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 2.2595 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 1.8190 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.4556 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.1806 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -1.1546 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -2.2357 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -0.0790 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -1.5923 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -0.0784 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 1.7069 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 3.3172 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 2.5118 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -1.6942 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -1.6927 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -1.0850 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 5 1 0 14 5 1 0 15 5 1 0 16 6 1 0 17 7 1 0 18 8 1 0 19 11 1 0 20 11 1 0 21 11 1 0 M END > (370) 3DM_5OMU_A_502 > (370) -336895.7814759356 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.4026 -1.8228 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 -0.4657 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.4556 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 0.1805 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -1.1546 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.8190 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 2.2595 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 1.3524 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 0.0002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -1.0118 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -0.6536 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 -2.2356 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -1.0851 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.6947 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -1.6922 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 2.5119 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 3.3172 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 1.7069 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 -0.0790 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -1.5925 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -0.0786 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 5 1 0 14 5 1 0 15 5 1 0 16 6 1 0 17 7 1 0 18 8 1 0 19 11 1 0 20 11 1 0 21 11 1 0 M END > (371) 3DM_6HQQ_A_502 > (371) -336895.63734849525 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 2.8876 -0.9317 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -0.0795 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -0.4675 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -1.7406 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.5899 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -2.1942 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -0.5767 -0.6265 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 0.6489 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 0.6165 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -2.1856 1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 1.6549 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.9306 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 0.0797 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 0.4706 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 1.7455 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 2.5934 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 2.1947 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 0.5725 -0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 -0.6534 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 -0.6241 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 2.1939 1.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -1.6574 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.8827 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -3.5646 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 -2.8701 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -1.3309 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -0.0774 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 1.6113 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 0.3005 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.5537 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -0.8840 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 3.5695 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 2.8695 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 1.3250 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 0.0705 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 -1.6194 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6573 -0.3111 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 1.5628 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 4 1 0 11 8 2 0 13 12 2 0 14 13 1 0 14 3 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 12 1 0 19 18 1 0 20 19 1 0 21 15 1 0 22 19 2 0 23 2 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 9 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 13 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 20 1 0 36 20 1 0 37 20 1 0 38 21 1 0 M END > (372) 3E1_3DJI_B_201 > (372) -646651.7824900666 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 2.2123 2.7730 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.6383 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 1.3993 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 0.1562 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.0498 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -1.1785 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -1.3333 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 -0.2600 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 -0.3609 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 0.9656 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 1.1172 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -0.9222 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -0.8222 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 0.4183 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.9946 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -1.9253 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -0.6948 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 0.4690 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 2.2184 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -2.0025 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 -2.2892 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 -1.2566 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 1.7837 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 2.0729 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.9387 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 -2.8331 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -0.6585 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 1.4360 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 12 4 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 3 1 0 20 6 1 0 21 7 1 0 22 9 1 0 23 10 1 0 24 11 1 0 25 15 1 0 26 16 1 0 27 17 1 0 28 18 1 0 M END > (373) 3F4_4BU5_A_2162 > (373) -502051.773329091 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 3.3245 -2.0101 -0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.3338 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 0.2744 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -1.8182 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -1.7220 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -2.1727 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 2.5296 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -3.1409 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 1.9370 -2.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 1.4948 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -1.2304 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -0.2842 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 0.1635 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -1.2756 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -3.3486 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -1.1593 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.1411 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -0.7790 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 1.2799 -0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 3.2462 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 3.4574 1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 2.2406 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 1.1378 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 0.0118 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -2.4500 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 3.1538 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 2.3145 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -3.9579 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 0.5467 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 2.1010 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -1.5849 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 0.1094 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -4.2324 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.5956 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 4.2336 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 2.6405 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 1.5931 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 2.4892 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 8 4 2 0 11 5 1 0 12 11 2 0 13 12 1 0 13 2 2 0 14 5 2 0 14 4 1 0 14 2 1 0 15 8 1 0 15 6 1 0 16 6 1 0 16 4 1 0 17 16 2 0 17 3 1 0 18 3 2 0 18 1 1 0 19 17 1 0 19 10 1 0 19 7 1 0 20 7 1 0 21 20 1 0 22 21 1 0 22 10 1 0 23 13 1 0 23 9 3 0 24 2 1 0 25 5 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 18 1 0 35 20 1 0 36 20 1 0 37 22 1 0 38 22 1 0 M END > (374) 3FE_4U8Z_A_302 > (374) -631605.3355374406 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 5.9129 0.0925 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 1.4616 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 2.1678 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 0.8465 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9742 1.2513 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 1.9898 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 0.0403 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 0.3181 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 -1.3416 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 0.2207 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -1.9954 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -2.2570 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 1.2833 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 0.4101 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.5076 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -0.7104 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -2.9024 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -1.2808 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1322 -0.5652 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 1.5446 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 0.2639 1.5856 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 2.1858 0.5887 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -1.5446 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -2.5956 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 0.9095 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 0.2481 -0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -0.3905 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 -1.0594 0.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -0.6094 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -0.2784 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 2.1560 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3865 1.3857 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 2.5974 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 2.8816 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 1.0226 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 0.1670 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 1.9309 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 0.8554 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -3.2279 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1864 0.4595 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -1.1956 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -3.9113 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 1.4329 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 2.1671 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 1.9874 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -1.8040 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 6 3 1 0 6 2 1 0 8 5 2 0 10 4 1 0 10 1 1 0 12 11 1 0 13 5 1 0 14 13 2 0 15 14 1 0 16 11 2 0 17 11 1 0 18 12 2 0 18 7 1 0 19 15 2 0 19 8 1 0 21 8 1 0 22 13 1 0 23 19 1 0 23 18 1 0 24 17 2 0 24 9 1 0 25 7 2 0 26 20 1 0 26 16 1 0 26 7 1 0 27 16 1 0 27 9 2 0 28 10 1 0 28 9 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 4 1 0 37 5 1 0 38 10 1 0 39 12 1 0 40 14 1 0 41 15 1 0 42 17 1 0 43 20 1 0 44 20 1 0 45 20 1 0 46 28 1 0 M END > (375) 3FN_3FLN_C_361 > (375) -866081.7821772376 $$$$ RDKit 3D 34 34 0 0 0 0 0 0 0 0999 V2000 -3.1179 1.5847 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 1.2233 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -1.9819 1.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 0.6220 1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.9465 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -0.5315 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 1.7062 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -1.1448 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 1.1017 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -1.7620 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 -0.8979 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -0.5157 -0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -1.9438 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9034 -0.3857 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 0.7952 0.0856 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.0455 -1.0503 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 1.0462 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.3741 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.6409 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -1.0702 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 2.7524 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 1.6855 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -2.1961 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -1.1049 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 1.2131 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 1.6313 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -2.6154 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -1.7610 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -1.0823 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -0.8579 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -0.3531 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 0.3493 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -2.9411 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -0.8010 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 1 0 12 10 1 0 13 11 1 0 13 10 1 0 13 3 1 0 14 12 1 0 14 9 1 0 14 8 1 0 15 11 1 0 15 4 1 0 15 2 2 0 15 1 2 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 12 1 0 13 33 1 6 34 14 1 0 M CHG 2 4 -1 12 1 M END > (376) 3FX_3Q7A_B_522 > (376) -695755.4935347434 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -5.1997 2.2363 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 1.6928 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 0.2769 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 -0.6067 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -0.9603 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -0.1874 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 0.6721 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -1.5608 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -2.0327 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -1.1752 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -1.5796 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 0.1905 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 1.0813 -0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 0.7310 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 1.5998 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -0.6690 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -1.1362 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -2.1904 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -0.3128 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 0.8769 1.1910 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 1.2090 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 0.4596 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -0.4202 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 2.0929 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0230 1.7224 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 3.2978 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 1.8448 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 2.2395 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 -1.5146 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6958 -0.1014 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 -1.4607 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3829 -0.0605 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0266 -1.6163 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 1.7255 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -2.2611 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 -3.0838 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -2.6216 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 1.9467 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 0.5341 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -1.1070 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 10 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 16 11 2 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 19 2 0 23 22 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 5 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 11 1 0 38 21 1 0 39 22 1 0 40 23 1 0 M END > (377) 3G8_4W1W_B_502 > (377) -863143.194375773 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -1.9441 -4.0554 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -2.6767 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -2.2090 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -2.9039 1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 -0.7552 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.1968 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 0.0351 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 0.8736 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -1.1163 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -1.3338 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 1.4138 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 2.8106 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 3.8209 0.1166 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 3.7911 1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 2.4056 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 1.2353 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -0.0776 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.5662 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -0.1085 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.5754 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -0.1237 -1.2930 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -1.4843 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -1.9389 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -1.4864 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -4.2594 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -4.2727 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -4.6621 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 -2.2253 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 -0.4749 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -1.4830 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 3.0370 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 3.0828 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 2.3748 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 2.6158 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 0.5757 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.8227 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -2.6514 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -1.8473 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 6 2 0 12 11 1 0 13 12 1 0 13 14 1 1 15 13 1 0 16 15 1 0 16 11 1 0 17 16 1 0 17 5 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 20 2 0 23 22 1 0 24 23 2 0 24 18 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 10 1 0 29 10 1 0 30 10 1 0 31 12 1 0 32 12 1 0 33 15 1 0 34 15 1 0 35 19 1 0 36 22 1 0 37 23 1 0 38 24 1 0 M CHG 2 13 1 14 -1 M END > (378) 3GS_4W1V_B_502 > (378) -971306.0335605323 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 4.1357 -0.3612 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 2.1104 0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 2.2830 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 1.4122 0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 0.2272 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -0.0942 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 0.9242 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 0.8169 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -1.3921 -0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -1.8209 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -0.8986 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -1.0946 -0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0788 -0.8493 0.8429 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2190 -2.0089 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 -0.0376 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 0.1110 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -0.9734 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -0.8795 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -0.2916 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3564 -1.3412 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 0.4111 -0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8799 -0.2295 -1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 1.9312 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 2.2825 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -1.1032 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 3.2595 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 1.6395 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -2.8106 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -2.1446 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -0.0982 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 -2.3144 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 0.8558 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -0.8708 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 1.0943 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3676 -0.0154 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 -0.8324 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 -1.9489 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -1.8355 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -0.1622 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 0.3991 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 -1.8347 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 0.2572 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 2.4094 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 2.2913 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 2.0151 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 8 1 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 1 1 0 18 17 1 0 19 13 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 12 1 0 23 21 1 0 24 23 1 0 25 1 1 0 26 3 1 0 27 8 1 0 28 10 1 0 12 29 1 6 13 30 1 1 31 14 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 19 40 1 1 41 20 1 0 21 42 1 6 43 23 1 0 44 23 1 0 45 24 1 0 M END > (379) 3GU_3GU8_A_296 > (379) -727728.4848518453 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 0.1021 -0.8185 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -0.5382 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.5629 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.9199 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 -1.2537 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -0.0232 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.1582 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 0.7798 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 1.8572 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 3.0474 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 1.4769 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 0.1960 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -0.0316 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -1.1293 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -1.3410 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -0.4633 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 0.6293 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 0.8468 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -1.8271 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -3.5693 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -3.0358 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -3.2556 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -2.1158 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -1.0759 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -0.2157 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 0.1751 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0243 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 1.4684 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 2.2326 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -1.8053 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 -2.1922 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -0.6299 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 1.3146 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 1.6897 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 2 2 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 1 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 1 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 11 1 0 30 14 1 0 31 15 1 0 32 16 1 0 33 17 1 0 34 18 1 0 M END > (380) 3GX_4W5I_A_1204 > (380) -480998.1689756668 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 0.4346 3.4108 0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 0.7405 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -0.1359 0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 2.4593 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 2.8697 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 0.1398 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -2.2760 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 1.2436 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 2.6429 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -1.7531 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 -0.7335 -0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -0.2610 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 0.7083 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 1.5478 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 0.3543 -0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 1.5653 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.1518 -0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -2.1649 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -2.7537 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -3.2732 1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -1.6792 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 4.3705 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.3520 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 3.4681 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -1.4679 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -2.7540 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -2.7053 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 -1.8607 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -1.4741 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -0.6217 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 1.6667 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -1.7107 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -2.9552 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.9678 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -3.5879 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -0.8939 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -2.4650 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 1 1 0 5 1 1 0 8 6 1 0 8 4 2 0 9 4 1 0 11 10 1 0 11 3 1 0 12 11 1 0 13 12 2 0 13 2 1 0 14 13 1 0 14 8 1 0 14 5 2 0 15 6 2 0 16 15 1 0 16 9 2 0 17 6 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 7 1 0 21 17 1 0 21 7 1 0 22 1 1 0 23 2 1 0 24 5 1 0 25 7 1 0 26 7 1 0 27 10 1 0 28 10 1 0 29 10 1 0 30 12 1 0 31 16 1 0 32 18 1 0 33 18 1 0 34 19 1 0 35 19 1 0 36 21 1 0 37 21 1 0 M END > (381) 3JA_4W8D_A_500 > (381) -594566.1079859078 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -2.8809 0.9816 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -0.3627 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 -0.6703 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 0.2037 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 1.8543 -0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -3.0645 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -3.2197 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -1.9834 0.0055 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3156 -2.0984 -1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -2.0377 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -0.5497 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 0.4124 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 0.4445 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 1.4719 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.7980 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 2.5940 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 2.4273 0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 1.7358 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 0.8121 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 2.9817 0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 2.8612 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 1.5022 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 1.4329 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -1.5804 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -2.5334 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 -1.9906 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -2.0883 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 -3.8345 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.1413 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 -3.0245 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -4.1880 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 0.6647 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 0.0656 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 0.1169 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 0.7145 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 3.3654 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 3.3885 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.2351 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 3.7204 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 2.1849 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -1.7356 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -3.5763 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 -2.4772 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 1 0 13 11 1 0 14 13 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 3 0 18 14 1 0 19 18 1 0 20 18 1 0 21 20 2 0 22 21 1 0 22 19 2 0 22 1 1 0 23 4 1 0 23 5 2 0 24 2 1 0 25 24 2 0 26 25 1 0 26 3 1 0 27 6 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 15 1 0 37 15 1 0 38 19 1 0 39 21 1 0 40 23 1 0 41 24 1 0 42 25 1 0 43 26 1 0 M END > (382) 3JW_4W9X_A_403 > (382) -974303.5093825284 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -1.4090 -2.9678 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -2.1372 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -3.6235 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 -1.9445 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -3.4290 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -0.2784 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -0.0466 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 0.4605 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -1.5514 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 1.7899 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6159 -0.7700 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 -2.9477 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 1.1675 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -2.5713 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 0.6403 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 1.1042 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 2.0039 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.1992 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 2.4543 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 0.1033 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 2.5332 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 1.3082 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 4.0038 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 -0.8055 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -3.4251 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 0.1200 0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 0.3729 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -2.3752 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.2568 0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 1.2678 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 3.7928 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 3.1145 -0.9688 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -3.1100 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -1.6445 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -4.2855 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -1.3129 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -3.9343 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -1.1696 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -0.7593 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 0.7725 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -0.8845 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 2.5219 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2079 -1.6114 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -3.6157 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 2.1561 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 3.3572 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 5.0863 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 3.5513 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 3.6091 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 7 6 2 0 11 8 1 0 12 9 1 0 13 8 2 0 14 5 1 0 14 4 2 0 15 10 2 0 15 6 1 0 16 7 1 0 17 16 2 0 17 10 1 0 18 9 2 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 1 0 24 11 2 0 25 12 2 0 26 20 2 0 27 13 1 0 27 24 1 0 27 15 1 0 28 25 1 0 28 18 1 0 28 14 1 0 29 26 1 0 29 19 1 0 29 16 1 0 30 22 2 0 31 23 1 0 31 21 1 0 32 17 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 6 1 0 39 7 1 0 40 8 1 0 41 9 1 0 42 10 1 0 43 11 1 0 44 12 1 0 45 13 1 0 46 19 1 0 47 23 1 0 48 23 1 0 49 23 1 0 M END > (383) 3K9_3WYM_A_1003 > (383) -920186.5390053602 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.6916 -0.0211 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 0.3133 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 1.5964 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 1.9328 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 1.1486 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 -0.1355 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -0.6282 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 -1.9858 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -2.2888 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -1.2234 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.2586 -0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6985 -0.5350 -1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -0.6532 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.0649 0.6366 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2478 -0.9575 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 0.3068 -0.8101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4410 1.8010 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 2.3457 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9438 -0.9768 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 0.7012 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 2.9838 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -3.2839 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -2.3240 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -1.3945 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 0.1446 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 0.8182 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -1.7274 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 0.0752 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.9128 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 2.3618 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 1.9574 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 12 1 0 17 16 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 4 1 0 22 9 1 0 11 23 1 6 24 13 1 0 25 13 1 0 14 26 1 1 27 15 1 0 16 28 1 6 29 17 1 0 30 17 1 0 31 18 1 0 M END > (384) 3L1_2ZI4_A_401 > (384) -557825.8461998338 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 0.7876 2.4669 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.4354 0.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9698 0.7761 -0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2963 -0.7305 -0.6695 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2035 -1.5014 0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4184 -0.4309 0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7453 -0.8973 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.8369 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -2.3064 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 0.4560 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -1.0259 0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.0696 -1.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 0.0939 -0.1921 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.2963 -0.2897 -1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -0.0155 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 1.3702 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 2.1465 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 1.8839 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 1.2476 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.1976 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -2.1771 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 0.1576 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -0.1455 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -1.8763 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -0.6198 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -1.7833 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 0.4175 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 2.0236 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 1.0242 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 4 1 0 9 5 1 0 10 6 1 0 10 2 1 0 11 7 1 0 12 3 1 0 13 11 1 0 14 13 2 0 15 13 2 0 16 13 1 0 17 1 1 0 2 18 1 1 3 19 1 6 4 20 1 6 5 21 1 1 6 22 1 6 23 7 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 12 1 0 28 12 1 0 29 12 1 0 M CHG 2 12 1 16 -1 M END > (385) 3LJ_4R9J_A_305 > (385) -810632.4141754723 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 -2.0012 -0.3424 -0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4021 -0.9072 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 0.2180 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 0.4731 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.3653 1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 -0.0328 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -1.2908 -0.5727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -1.0596 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -0.1446 -2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -2.1194 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 -2.2120 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -2.6140 1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -1.7670 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -0.2808 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.6346 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 2.1113 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 2.5870 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 2.9176 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 3.1888 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.4878 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -1.9508 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 -0.8413 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -0.5541 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 0.8684 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 -1.9577 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -1.8748 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -3.0770 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 -2.3665 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.9516 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -0.0765 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -0.0630 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 0.4459 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 0.4046 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 2.2701 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 2.7198 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 1.8198 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 3.4783 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 3.7934 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 2.0865 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0486 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 2.3279 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 3.3940 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 3 1 0 6 5 1 0 6 2 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 1 20 1 6 21 2 1 0 22 2 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 10 1 0 27 10 1 0 28 13 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 19 1 0 M END > (386) 3M5_6MVN_A_301 > (386) -567045.3499927501 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.5420 0.1814 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -0.4067 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.8131 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -0.4992 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 0.2006 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -0.6138 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 -1.7622 -0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 0.0129 0.4486 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 1.5870 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 2.2645 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 1.5767 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -2.2656 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -2.2070 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 -2.0568 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -1.5753 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -0.5110 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 0.9179 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 2.1414 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 3.3418 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 2.0942 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 5 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 3 1 0 13 3 1 0 14 3 1 0 15 4 1 0 16 8 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 11 1 0 M END > (387) 3MB_3PAX_A_1 > (387) -323691.05104257265 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.8406 -1.6572 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -2.5610 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 0.4637 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 0.0972 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.4684 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -3.2882 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -1.9765 -0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 -0.8982 -0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 0.1401 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -0.2636 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 0.5690 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.2743 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 1.0107 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 2.0531 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.7635 1.4574 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.3830 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.6342 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -2.6494 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -3.2952 1.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.6599 -0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 -1.1098 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.1442 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 0.6857 -0.9994 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -0.8613 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 1.5275 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 1.5953 -0.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 2.0741 -1.5394 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 2.3577 0.5885 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 1.2140 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -2.2204 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -3.7476 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -3.1771 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -3.9225 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -0.5363 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 0.7872 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 3.2076 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 1.8725 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -3.4350 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -1.2229 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 0.1354 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -1.1250 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 1 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 17 11 1 0 18 2 1 0 18 1 1 0 19 2 2 0 20 2 1 0 21 20 1 0 21 5 1 0 22 21 2 0 22 3 1 0 23 4 1 0 24 5 2 0 24 4 1 0 25 9 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 3 1 0 30 5 1 0 31 6 1 0 32 6 1 0 33 6 1 0 34 12 1 0 35 13 1 0 36 16 1 0 37 17 1 0 38 18 1 0 39 20 1 0 40 22 1 0 41 24 1 0 M END > (388) 3O6_4WI1_B_801 > (388) -933876.4345949191 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 -4.0303 -2.8495 1.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 -1.6067 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -0.5826 0.6726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -3.1845 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 -0.1174 -0.6612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -0.9415 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -2.1777 -0.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -2.1938 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -0.9146 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 1.2840 -0.8984 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1293 1.9453 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 3.0146 -0.7298 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7661 3.3607 0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4495 2.0016 0.4496 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4860 -4.4751 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 -0.4971 -1.8414 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -1.3284 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.0633 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -0.2315 -0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -1.5409 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -1.7495 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -0.6543 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.0180 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 0.8554 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 1.0902 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 0.4719 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -0.3874 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 2.5971 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 1.4483 0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 4.2929 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 2.1590 0.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 -1.3932 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 1.3500 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 3.8592 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 3.7494 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 1.4524 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -4.6885 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -5.0857 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 0.4997 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -1.2236 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 -2.3613 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 -2.0419 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -2.4239 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 1.3212 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.7582 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7251 0.6759 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.8768 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 3.4252 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 2.4328 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 0.7070 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 4.0437 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1741 1.2519 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 8 1 0 9 5 1 0 9 3 2 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 10 1 0 15 4 1 0 16 6 1 0 17 16 1 0 18 17 1 0 19 18 2 0 21 20 2 0 21 18 1 0 22 20 1 0 23 22 2 0 23 19 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 22 1 0 27 26 2 0 28 12 1 0 29 28 1 0 30 13 1 0 31 14 1 0 32 2 1 0 10 33 1 6 12 34 1 6 13 35 1 1 14 36 1 1 37 15 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 17 1 0 42 20 1 0 43 21 1 0 44 24 1 0 45 25 1 0 46 26 1 0 47 27 1 0 48 28 1 0 49 28 1 0 50 29 1 0 51 30 1 0 52 31 1 0 M END > (389) 3P1_3LDQ_A_401 > (389) -916156.6379108126 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 6.3732 -0.7039 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 -1.2452 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -0.2416 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 0.9466 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 2.3525 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 -2.7190 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.3582 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -1.3363 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -0.7152 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 -1.7408 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 0.2207 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 0.6450 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.5027 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 0.3982 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -0.5708 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -1.4440 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -1.8915 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -0.4378 -0.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 -2.6309 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 -2.2945 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -1.0383 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 -0.0958 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 1.5445 -0.7817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 2.6080 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 2.2482 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 3.8756 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 2.8354 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 2.7614 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 2.4028 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 2.9535 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -3.1907 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -2.9819 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 -3.0958 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -2.0012 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 1.2435 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.0561 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -2.2013 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 -3.6389 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9348 -0.8092 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 0.9088 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 1.7886 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 1.3380 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 2.0960 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 3.0548 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 4.1527 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 4.7014 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 3.7101 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 3.1198 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 1.9335 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 3.6338 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 2 1 0 7 3 1 0 8 7 2 0 11 9 2 0 12 4 2 0 12 1 1 0 13 7 1 0 14 13 2 0 15 14 1 0 15 9 1 0 16 15 2 0 16 8 1 0 17 10 2 0 17 9 1 0 18 11 1 0 18 10 1 0 19 10 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 18 1 0 23 11 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 24 1 0 28 5 1 0 29 5 1 0 30 5 1 0 31 6 1 0 32 6 1 0 33 6 1 0 34 8 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 19 1 0 39 21 1 0 40 22 1 0 41 23 1 0 42 25 1 0 43 25 1 0 44 25 1 0 45 26 1 0 46 26 1 0 47 26 1 0 48 27 1 0 49 27 1 0 50 27 1 0 M END > (390) 3P2_4WIV_A_201 > (390) -730326.1347199582 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 3.1540 1.6241 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 1.1183 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -0.9874 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 0.1321 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.8259 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -0.1747 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -0.4777 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -0.6974 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -0.4709 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 0.9567 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -2.5025 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -0.4620 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 0.0342 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 2.0522 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.6623 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6077 2.2763 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -2.0239 0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -1.7962 0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.1416 -0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -1.0054 -0.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 0.2162 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 2.0785 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 -3.8550 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 1.4371 -0.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 2.6161 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 1.7159 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 -1.9787 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 1.1930 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 -1.5305 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -0.2682 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 -0.3752 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -0.2699 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 1.7767 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 3.1282 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 2.0480 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 3.3541 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 2.0680 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 1.8630 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -1.9083 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 1.9010 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 2.6514 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -4.2143 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -4.3744 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 1 1 0 6 3 2 0 6 2 1 0 7 5 2 0 7 3 1 0 8 6 1 0 8 4 2 0 9 4 1 0 10 5 1 0 13 12 1 0 15 14 1 0 16 15 1 0 17 11 2 0 17 8 1 0 18 11 1 0 18 9 2 0 19 10 2 0 20 7 1 0 20 19 1 0 21 15 1 0 21 12 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 13 1 0 24 14 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 15 35 1 6 36 16 1 0 37 16 1 0 38 16 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M END > (391) 3Q2_3QCX_A_370 > (391) -677965.7025977682 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 2.6941 -1.9235 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -1.5853 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -2.3134 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 0.4993 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 0.7549 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -1.6423 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -2.3715 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.1896 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 0.8154 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 0.5690 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.0832 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 0.9282 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 -2.0435 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 1.2917 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.9800 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 0.3623 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 2.0919 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -1.7812 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -1.6812 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 -0.2172 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -0.8630 -1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -1.8950 -0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7844 0.6883 -0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1232 2.1518 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 1.9234 0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 1.6460 0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 0.5792 0.5005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 0.9191 1.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 0.4834 -1.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 -0.0871 -1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 2.8117 2.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -2.1359 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -1.4467 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -1.8823 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -1.2751 3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -2.5671 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 0.2448 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 0.7208 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -1.3776 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -2.6736 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 1.4538 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 0.3179 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -2.0010 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 -2.3052 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 0.0632 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1092 -0.0861 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -1.0248 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -0.9825 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -2.9036 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 0.3533 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 2.2552 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 2.5117 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 2.7548 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 1.1118 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 0.0277 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 0.2121 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 2.7171 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 2.9432 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -2.4383 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 4 2 0 6 2 1 0 7 3 2 0 10 4 1 0 11 8 2 0 11 5 1 0 12 10 2 0 12 8 1 0 13 7 1 0 13 6 2 0 14 11 1 0 14 9 2 0 15 9 1 0 16 10 1 0 20 19 1 0 22 21 1 0 22 19 1 0 22 18 1 0 23 20 1 0 24 23 1 0 25 17 2 0 25 14 1 0 26 17 1 0 26 15 2 0 27 16 2 0 28 12 1 0 28 27 1 0 29 23 1 0 29 21 1 0 29 15 1 0 30 16 1 0 31 17 1 0 32 18 1 0 32 13 1 0 33 18 2 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 8 1 0 42 9 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 22 49 1 6 23 50 1 6 51 24 1 0 52 24 1 0 53 24 1 0 54 28 1 0 55 30 1 0 56 30 1 0 57 31 1 0 58 31 1 0 59 32 1 0 M END > (392) 3Q4_3QD0_A_370 > (392) -906455.5782565492 $$$$ RDKit 3D 62 65 0 0 0 0 0 0 0 0999 V2000 -3.4006 -0.4588 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -0.8354 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -1.3900 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -0.9942 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.5226 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.2891 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -0.9964 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -1.6447 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -1.3669 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -0.2232 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -2.9071 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 2.3346 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 1.2424 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -1.1545 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 0.5045 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.2117 -0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4970 1.5526 0.7596 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3537 -0.5300 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 4.1171 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.9119 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 2.5740 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 2.6616 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -2.6002 -0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -2.3418 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 -0.4897 -0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 -0.9516 -1.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -0.8214 1.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 0.3461 1.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -3.8495 -1.7619 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.5790 -0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.2173 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 1.9608 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -0.1138 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -0.8040 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -1.7594 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -0.2107 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 1.9207 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 1.4258 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2488 -1.0682 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -2.1850 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.7163 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 0.5602 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -0.3699 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 2.5494 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 -0.4073 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -1.5550 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 0.1348 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 4.6329 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 4.1621 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 4.6166 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 2.3531 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 1.9596 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.8691 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 3.1113 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 3.0101 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 1.5337 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 -1.2034 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4854 0.2889 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 0.1094 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -4.2515 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -4.4279 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 0.7787 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 1 1 0 6 3 2 0 6 2 1 0 7 5 2 0 7 3 1 0 8 6 1 0 8 4 2 0 9 4 1 0 10 5 1 0 16 14 1 0 16 13 1 0 17 15 1 0 17 13 1 0 18 16 1 0 22 21 1 0 22 20 1 0 22 19 1 0 23 11 2 0 23 8 1 0 24 11 1 0 24 9 2 0 25 10 2 0 26 25 1 0 26 7 1 0 27 15 1 0 27 14 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 17 1 0 30 12 1 0 31 12 2 0 32 22 1 0 32 12 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 16 43 1 6 17 44 1 1 45 18 1 0 46 18 1 0 47 18 1 0 48 19 1 0 49 19 1 0 50 19 1 0 51 20 1 0 52 20 1 0 53 20 1 0 54 21 1 0 55 21 1 0 56 21 1 0 57 26 1 0 58 28 1 0 59 28 1 0 60 29 1 0 61 29 1 0 62 30 1 0 M END > (393) 3Q6_3QD4_A_360 > (393) -907353.4409255551 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -1.9392 0.6444 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 1.8995 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -1.5697 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -1.6532 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -0.5932 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 0.5695 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -1.2398 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -1.8307 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -2.3630 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -2.2803 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -1.8929 -2.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 1.7458 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 1.7833 0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 1.1014 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -0.3616 1.6841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4540 -0.4203 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -1.1301 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -1.6576 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 -0.7341 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 1.6511 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 1.7142 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 1.3809 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 2.5360 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 1.5232 -1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 2.7125 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 2.1932 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -2.4003 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 -2.5562 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.8453 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -2.8268 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -2.6954 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -1.3715 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 1.8893 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 1.6130 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 2.6568 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 1.6307 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 1.1087 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -0.7863 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -1.5807 2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -0.5995 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -1.7235 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0104 0.0029 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 0.8052 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 0.7815 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 2.2786 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 3.2762 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 3.0691 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 1.9339 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 8 7 2 0 9 8 1 0 10 9 2 0 11 8 1 0 12 6 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 3 2 0 16 1 1 0 17 15 1 0 17 7 1 0 18 17 2 0 18 10 1 0 19 5 1 0 20 13 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 20 2 0 25 2 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 7 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 12 1 0 36 14 1 0 37 14 1 0 15 38 1 1 39 18 1 0 40 19 1 0 41 19 1 0 42 19 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 23 1 0 47 23 1 0 48 23 1 0 M END > (394) 3QC_2FME_A_370 > (394) -650905.8135730693 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -2.2682 2.9484 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 2.2181 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 2.7109 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 0.8809 -0.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 0.2237 -0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9191 -1.2182 -1.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6770 -1.7565 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.0997 -0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0662 -1.7569 -0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -1.9298 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0670 -2.8389 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -2.6821 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.5747 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 0.2733 0.8611 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0507 0.0077 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 1.1095 1.1928 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3345 0.5021 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1771 1.2871 2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 2.1656 0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2561 1.5877 -1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 1.4846 -0.9721 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0542 2.6719 -0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 3.2617 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 0.2489 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3702 -0.9206 -0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -2.0246 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -2.0999 -0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -3.1412 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 3.7966 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 2.3558 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 2.3371 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 0.2809 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 0.7625 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -1.1821 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -2.1939 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -3.1519 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 -2.3015 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -2.2412 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -3.8818 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 -2.6521 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.7764 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 1.2732 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 1.5802 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.4577 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 1.9465 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 2.5580 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 1.4058 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 3.5319 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 4.1523 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 0.0827 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -0.8527 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -3.6624 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -2.7574 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -3.8402 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 19 1 0 24 21 1 0 24 17 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 3 1 0 30 3 1 0 31 3 1 0 32 4 1 0 5 33 1 6 6 34 1 6 35 7 1 0 8 36 1 6 37 9 1 0 10 38 1 1 39 11 1 0 40 11 1 0 41 12 1 0 14 42 1 1 16 43 1 1 17 44 1 1 45 18 1 0 19 46 1 6 21 47 1 6 48 23 1 0 49 23 1 0 24 50 1 1 51 25 1 0 52 28 1 0 53 28 1 0 54 28 1 0 M END > (395) 3QL_4WLK_B_301 > (395) -933814.5057993566 $$$$ RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 -1.9027 -1.7963 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -1.5326 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -2.0682 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.1549 -0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -2.2328 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 0.5293 -0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -2.1616 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 2.9391 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -2.2229 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 1.8971 -0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -1.0655 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 0.2805 0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 1.7317 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 2.0515 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.0549 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 1.3298 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 1.4704 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.6408 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 2.2568 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 0.9549 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.9479 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -1.9821 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -1.7783 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.5046 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -1.2527 2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -1.2721 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -2.1135 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -2.4054 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -2.2311 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -3.1435 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 3.8292 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.4811 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 0.4083 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 2.0560 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 1.6360 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 3.6249 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 2.9054 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -1.7027 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -1.9492 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -1.4856 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 -1.0321 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -1.0579 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 3 2 0 6 4 1 0 7 5 1 0 9 7 1 0 10 8 1 0 11 9 1 0 11 4 1 0 13 6 2 0 14 13 1 0 15 14 1 0 15 8 2 0 16 14 2 0 16 10 1 0 17 10 1 0 18 13 1 0 19 18 2 0 20 19 1 0 20 12 2 0 20 4 1 0 21 12 1 0 21 11 2 0 22 7 2 0 23 22 1 0 23 1 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 2 1 0 27 3 1 0 28 5 1 0 29 9 1 0 30 9 1 0 31 15 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 21 1 0 39 22 1 0 40 24 1 0 41 25 1 0 42 26 1 0 M END > (396) 3QT_3QTI_B_1 > (396) -690898.1147412141 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 4.9992 -1.8934 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -0.5988 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -0.1967 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -0.0982 -0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 -0.2917 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -0.3077 1.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 0.8554 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 2.1380 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5487 -1.6077 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 2.1741 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -1.5438 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 2.1849 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -1.6172 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -1.5013 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 1.6538 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 -0.5847 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 -0.3333 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 0.8494 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 0.9827 -0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8816 -0.3288 0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2111 0.9717 0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3402 -0.4234 -0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0832 -0.2059 -0.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4149 0.1120 0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1308 -2.5423 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 -2.3655 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -1.7007 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 -1.6068 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -0.4247 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 0.1054 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 0.6237 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -1.1217 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.1151 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 0.2008 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 1.7930 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 2.2369 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 2.9783 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 -2.4647 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -1.6659 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 2.1414 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 3.1073 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -2.4564 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -1.6048 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 2.5236 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 3.0201 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 -2.5524 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -1.5912 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -2.3679 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -1.5734 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 2.0554 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 1.9116 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.0570 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -0.3266 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 0.8458 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 10 8 1 0 13 9 1 0 14 11 1 0 15 12 1 0 16 4 2 0 16 1 1 0 17 5 2 0 17 9 1 0 17 7 1 0 18 8 1 0 18 7 2 0 19 10 1 0 20 19 1 0 20 11 1 0 21 19 1 0 21 12 1 0 22 20 1 0 22 18 1 0 22 13 1 0 22 2 1 6 23 21 1 0 23 14 1 0 23 3 1 6 24 23 1 0 24 16 1 0 24 15 1 0 24 6 1 1 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 6 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 9 1 0 40 10 1 0 41 10 1 0 42 11 1 0 43 11 1 0 44 12 1 0 45 12 1 0 46 13 1 0 47 13 1 0 48 14 1 0 49 14 1 0 50 15 1 0 51 15 1 0 19 52 1 6 20 53 1 1 21 54 1 1 M END > (397) 3QZ_5IER_B_201 > (397) -655573.0197930372 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -4.6887 1.3122 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 2.6849 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 3.5102 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 2.9509 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 1.5789 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 0.7504 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -0.6406 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 -1.4076 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -1.0211 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 -2.1668 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -3.3507 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -2.7877 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -4.5332 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.2817 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -1.2406 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.1174 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 1.0453 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.6789 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -0.6420 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -1.5920 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 2.4141 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 2.8930 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 1.8017 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 0.6708 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 3.1104 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 4.5823 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 3.5866 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 1.1340 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -1.1357 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 -3.3087 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -3.3005 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 0.3892 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 -0.9191 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -2.6371 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 3.5405 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 3.4753 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 12 8 1 0 13 11 2 0 14 10 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 17 1 0 22 21 1 0 23 22 1 0 23 18 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 12 1 0 31 14 1 0 32 16 1 0 33 19 1 0 34 20 1 0 35 22 1 0 36 22 1 0 M END > (398) 3RA_3RAW_B_2 > (398) -656558.0375014324 $$$$ RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 4.7395 1.2933 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 0.1610 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -0.9966 -0.3333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 1.2541 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 0.0504 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -1.0283 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -2.0965 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -1.7393 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.4333 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 0.3211 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 1.6109 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 2.0291 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 1.0532 0.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 -0.0515 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 1.2144 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 0.3499 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 0.4770 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -0.3210 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 -1.2501 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 -1.3797 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.5854 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 2.1964 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.1873 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 2.1045 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -2.9978 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -2.4457 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.9628 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 2.2730 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 0.9615 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 1.2031 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3144 -0.2172 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 -1.8723 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -2.1031 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 -0.6912 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 10 2 0 15 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 7 1 0 26 8 1 0 27 14 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 32 19 1 0 33 20 1 0 34 21 1 0 M END > (399) 3RC_3RCJ_A_0 > (399) -559671.3394150457 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 -4.3645 -1.1034 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 0.6958 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -0.5869 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -2.8274 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -2.2852 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -1.8316 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 2.2023 -0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.3131 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 3.2691 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 3.3209 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 1.4252 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 1.4742 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 2.4162 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 2.5237 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 1.5900 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 2.0334 0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 1.1391 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -0.2282 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 -0.6488 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 1.5752 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.8805 -0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -2.4068 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -3.6611 -0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -3.8970 -0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 -2.8663 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -1.5933 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 0.3161 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -2.1457 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 1.0352 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -2.8037 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -1.8382 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.8393 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 1.7386 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 3.0295 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 3.9750 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 4.0733 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 0.6955 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 0.7831 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 3.4157 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 -1.3286 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 2.6160 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 -2.5565 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -4.7997 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -3.7626 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -1.6305 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.6713 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 10 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 18 3 1 0 18 1 2 0 19 2 2 0 19 1 1 0 20 2 1 0 20 17 2 0 21 3 1 0 22 21 1 0 22 6 1 0 23 22 2 0 24 23 1 0 24 4 1 0 25 5 1 0 25 4 1 0 26 25 1 0 26 5 1 0 27 15 1 0 27 3 2 0 28 1 1 0 29 2 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 14 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 24 1 0 44 25 1 0 45 26 1 0 46 26 1 0 M END > (400) 3RF_4WNO_A_401 > (400) -726440.0620442234 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.4141 0.0730 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -0.7950 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -0.2891 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -1.5215 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.8698 -1.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -2.4343 0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -2.0588 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -0.3214 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 0.5773 1.2409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0151 -0.2712 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 1.6647 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 1.4068 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -0.4950 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 -1.3215 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.9346 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -1.7144 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -0.8895 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 2.9195 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 3.9108 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 3.6540 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 2.4051 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 -2.8404 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -1.2772 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -2.8105 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.1730 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 0.2582 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 1.0385 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.0212 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 -1.4859 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -2.5788 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 -2.1857 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -0.7220 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 3.1225 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 4.8851 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 4.4277 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 2.1751 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 7 2 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 2 0 12 1 1 0 13 10 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 10 1 0 18 11 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 12 1 0 22 5 1 0 23 5 1 0 24 7 1 0 25 8 1 0 26 8 1 0 9 27 1 1 28 13 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 17 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 21 1 0 M END > (401) 3RH_3RHX_B_1 > (401) -539567.7429167483 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.4121 -0.0704 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 0.7953 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 0.2946 0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.5276 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 1.8792 1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 2.4381 -0.4855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 2.0597 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.3189 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -0.5811 -1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0150 0.2673 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -1.6671 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -1.4056 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 0.8922 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 1.7178 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 1.9320 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 1.3119 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 0.4849 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -2.9239 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -3.9136 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -3.6531 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -2.4022 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 2.8502 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 1.2886 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 2.8096 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 1.1691 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 -0.2605 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -1.0433 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 0.7295 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 2.1945 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 2.5767 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 1.4713 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 0.0059 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -3.1297 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -4.8895 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 -4.4254 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -2.1694 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 7 2 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 2 0 12 1 1 0 13 10 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 10 1 0 18 11 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 12 1 0 22 5 1 0 23 5 1 0 24 7 1 0 25 8 1 0 26 8 1 0 9 27 1 6 28 13 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 17 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 21 1 0 M END > (402) 3RH_3RI1_B_1 > (402) -539567.9490607631 $$$$ RDKit 3D 50 55 0 0 0 0 0 0 0 0999 V2000 2.6357 -3.1264 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -1.9647 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -1.9246 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 2.2057 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 2.9546 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 0.8781 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 1.3688 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 1.9209 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 1.1104 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1937 -0.2764 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -0.8422 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -0.0397 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -0.5121 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -1.8403 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -2.4661 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -3.7934 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -4.1085 -0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -3.0191 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 -1.9738 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -2.8485 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.3260 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 1.6398 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 2.5010 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 2.6299 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.1289 -0.8101 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 2.3931 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.4809 0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.5899 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 1.1971 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 2.1959 -0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -4.0968 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.9896 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -2.4761 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -0.8890 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 3.7499 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.1078 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 2.9921 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3266 1.5379 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0734 -0.9012 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 -1.9155 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -2.4812 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -5.0761 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 -1.0617 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -2.1911 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 -3.7202 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -2.2852 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 3.4348 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 3.8793 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 2.5703 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 0.6703 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 3 1 0 16 15 2 0 17 16 1 0 18 17 1 0 18 3 2 0 18 1 1 0 19 2 1 0 19 1 1 0 20 2 1 0 20 1 1 0 21 13 2 0 22 21 1 0 23 22 1 0 23 4 1 0 24 5 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 24 2 0 28 6 1 0 29 6 2 0 29 4 1 0 30 22 2 0 30 7 1 0 31 1 1 0 32 2 1 0 33 2 1 0 34 3 1 0 35 5 1 0 36 6 1 0 37 8 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 14 1 0 42 17 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 23 1 0 48 25 1 0 49 26 1 0 50 29 1 0 M END > (403) 3RJ_4WNP_A_303 > (403) -809064.958708003 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.6186 -0.7221 -1.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -1.4441 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 -2.0499 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -1.4869 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 -2.2170 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -3.5166 -0.2878 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -2.2038 1.4036 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -1.6884 -0.2525 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -1.8074 -0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 -2.4666 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -1.4183 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.1715 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.5622 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 -1.1631 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 0.8089 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 0.7202 0.8129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.8850 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 2.6437 -0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 1.9522 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 2.2497 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 3.8387 -0.3369 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 3.3690 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 2.0880 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 1.4806 0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -3.1361 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -1.8018 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -0.4320 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -1.5752 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -3.1353 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -3.0756 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -1.1250 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -1.8419 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 0.3329 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 0.3131 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -1.2831 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -1.8934 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.3895 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 4.0455 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 1.5445 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 5 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 12 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 19 15 1 0 20 17 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 24 20 2 0 25 3 1 0 26 3 1 0 27 4 1 0 28 4 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 22 1 0 39 23 1 0 M END > (404) 3SE_3SDG_A_217 > (404) -1010656.4684568425 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -3.3808 -1.6482 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -1.5125 -0.9543 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -1.6493 0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -1.0416 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 2.9136 0.7494 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -1.8176 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -2.6963 0.7354 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 2.2745 0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 1.8549 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -1.8330 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -0.5652 0.7646 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 0.9084 -0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -1.9872 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 1.3210 -1.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.5160 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -2.0233 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -0.7688 -1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 0.4220 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -0.0321 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.0275 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 1.0376 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 1.6912 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 1.8703 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 1.6943 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 2.5516 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 -0.9784 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -2.7497 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -2.6400 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.8946 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -1.3582 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -3.0262 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -2.6825 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -2.5803 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -0.5294 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -0.9455 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 1.1922 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 0.8258 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -0.4977 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -1.8024 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -0.5230 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 1.3053 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 2.9722 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 1 1 0 7 1 1 0 9 8 1 0 10 6 1 0 11 1 1 0 13 10 1 0 15 13 1 0 15 4 2 0 15 3 1 0 16 3 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 3 1 0 21 18 1 0 21 12 2 0 21 9 1 0 22 12 1 0 22 8 2 0 23 22 1 0 23 14 2 0 23 5 1 0 24 14 1 0 25 24 2 0 25 5 1 0 26 6 1 0 27 6 1 0 28 10 1 0 29 10 1 0 30 13 1 0 31 13 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 20 1 0 40 20 1 0 41 24 1 0 42 25 1 0 M END > (405) 3SF_3SFI_A_217 > (405) -1035344.5772992056 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 -0.4095 -1.0479 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 -0.9149 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 0.3304 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.0118 1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 0.6466 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -0.5999 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -0.0384 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -0.4524 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.9889 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -0.5469 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -0.7173 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3363 -0.7986 0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -0.7992 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 0.5235 0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -0.5999 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -1.5806 -1.3982 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.4229 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -0.5207 0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -1.0007 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -2.0126 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 -2.8882 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 -2.0042 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 1.0740 0.6932 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.4485 1.7560 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 1.1639 2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 1.6765 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 2.3668 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 2.8325 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 2.6084 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 1.9242 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 1.4569 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -1.8039 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -1.0256 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 1.2118 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 0.2171 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 0.4548 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 0.8409 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 1.5123 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.4788 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -1.4793 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.3694 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2672 -0.5621 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -1.3582 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 0.4041 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.7008 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -1.4221 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -2.4276 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1155 -0.1032 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -2.4777 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6346 -1.6269 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -3.9311 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 -2.8461 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4391 -1.6082 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 -2.4752 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 2.5217 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 3.3679 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 2.9761 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 1.7555 -3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 0.9173 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 1 0 7 4 1 0 8 4 2 0 9 8 1 0 9 1 2 0 11 10 1 0 12 11 2 0 13 6 1 0 13 2 1 0 13 11 1 0 14 7 1 0 14 5 1 0 14 3 1 0 15 7 2 0 15 1 1 0 16 1 1 0 17 9 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 19 1 0 23 18 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 2 1 0 33 2 1 0 34 3 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 5 1 0 39 6 1 0 40 6 1 0 41 8 1 0 42 10 1 0 43 10 1 0 44 10 1 0 45 15 1 0 46 17 1 0 47 17 1 0 48 19 1 0 49 20 1 0 50 20 1 0 51 21 1 0 52 21 1 0 53 22 1 0 54 22 1 0 55 27 1 0 56 28 1 0 57 29 1 0 58 30 1 0 59 31 1 0 M END > (406) 3SN_4WPF_D_601 > (406) -1118375.953243855 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.3223 2.4144 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 1.2505 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.7992 -0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -0.4823 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -0.8243 -0.5354 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -1.4787 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.0487 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 0.2601 0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 0.7950 0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2684 1.5275 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -0.1877 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -0.5341 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0054 1.0177 -0.5318 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -1.5983 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -2.8022 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -1.7749 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 -0.0842 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -2.5232 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -1.7279 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 1.5065 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.6057 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 1.2351 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.8831 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -1.7429 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -1.2605 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -3.1566 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 1 0 13 10 1 0 14 12 1 0 15 14 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 7 1 0 9 20 1 1 21 10 1 0 22 10 1 0 12 23 1 1 24 14 1 0 25 14 1 0 26 15 1 0 M END > (407) 3TC_2NOA_A_302 > (407) -690356.2181168483 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -2.1881 -3.1319 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 2.1667 1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 2.8264 -0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -0.2959 0.1529 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -1.7692 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.9754 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.5886 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -2.3958 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -0.0040 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 1.2362 -0.5981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -0.4876 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -0.9093 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 0.3690 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.0837 -0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 1.8247 0.0544 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.2282 -3.2509 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -2.5742 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -4.1149 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -2.5990 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.9838 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 1.5953 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 -2.2604 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.9837 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -0.2937 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 0.2139 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 1.1868 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 8 1 1 0 10 9 1 0 11 7 2 0 11 5 1 0 11 4 1 0 12 6 1 0 13 12 2 0 13 7 1 0 14 12 1 0 14 9 1 0 14 8 1 0 15 13 1 0 15 10 1 0 15 3 2 0 15 2 2 0 16 1 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 10 1 0 M END > (408) 3TJ_3TDJ_B_400 > (408) -695335.5517185063 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 8.7867 -1.5707 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 -1.0255 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -1.8803 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 -1.3736 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 0.3467 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 0.8564 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -0.0008 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 0.5501 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -0.0598 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 1.8712 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.1253 0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 0.9691 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 0.9098 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -0.2769 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 2.1040 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 2.0292 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 0.7700 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 0.6126 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -0.3672 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -1.6407 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -1.7689 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.6376 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -0.9251 -0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8227 0.1108 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0941 0.5743 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0339 -0.2209 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 -1.5085 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 -0.8778 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6336 -2.9408 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -2.0525 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.0164 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 1.9166 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -1.1091 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 3.0370 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 2.9173 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 1.5001 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -2.4993 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -2.7327 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7428 -0.3143 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 0.9643 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5295 1.5762 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 0.6020 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3423 -2.1018 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6624 -1.4490 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3636 -1.9857 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 4 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 17 2 0 19 14 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 18 2 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 9 1 0 34 15 1 0 35 16 1 0 36 18 1 0 37 20 1 0 38 21 1 0 39 24 1 0 40 24 1 0 41 25 1 0 42 25 1 0 43 27 1 0 44 27 1 0 45 27 1 0 M END > (409) 3TW_4WRB_A_201 > (409) -764581.8063632131 $$$$ RDKit 3D 38 42 0 0 0 0 0 0 0 0999 V2000 2.0893 -0.2360 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -1.1338 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -2.4714 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 -3.2937 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -2.8177 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4603 -1.5248 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 -0.6530 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.6210 0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 1.4211 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 1.0530 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.0365 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 1.8318 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 0.7424 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.3266 -0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 3.9832 -0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 3.1389 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 3.3664 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 2.2732 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.9582 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.1600 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -1.8184 0.0643 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 -0.1790 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3632 -1.3927 0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 -2.3485 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -3.6673 0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -0.5669 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -2.8320 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -4.3187 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -3.4859 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -1.1391 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 2.4336 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -0.2603 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 4.9873 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 4.3667 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 2.4179 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 0.6863 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 -3.8995 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -4.3214 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 11 2 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 13 1 0 20 19 1 0 21 20 1 0 22 20 2 0 23 22 1 0 24 23 2 0 24 21 1 0 25 24 1 0 26 1 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 9 1 0 32 13 1 0 33 15 1 0 34 17 1 0 35 18 1 0 36 22 1 0 37 25 1 0 38 25 1 0 M END > (410) 3U5_4WSY_A_401 > (410) -881390.8192352139 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 -0.0209 2.8014 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 4.2102 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 4.4035 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 3.8365 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 2.6753 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 2.7415 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 1.6489 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 0.4552 -0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 1.7961 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 0.6592 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4997 -0.5871 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -0.6423 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.9082 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -2.0816 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.2029 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 -3.1640 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -4.0970 -0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -3.4701 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -3.9837 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -3.0954 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -1.7128 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -0.7959 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -1.3312 0.0289 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.4805 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 1.1448 0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 0.3842 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 0.8314 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 2.6160 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 2.0731 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 4.3029 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 4.9460 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 3.8103 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 5.4435 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 3.5083 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 4.5983 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.7090 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 3.6353 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 2.7805 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1519 0.7359 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -1.4881 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.1483 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -3.4686 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -5.0871 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -5.0442 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -3.4605 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 1.7927 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 0.1873 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 13 2 0 17 16 1 0 18 17 1 0 18 14 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 15 1 0 22 21 1 0 23 22 1 0 24 22 2 0 25 24 1 0 26 25 2 0 26 23 1 0 27 26 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 15 1 0 42 16 1 0 43 17 1 0 44 19 1 0 45 20 1 0 46 27 1 0 47 27 1 0 M END > (411) 3U6_4WT6_A_401 > (411) -942348.8934862618 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -2.1953 -2.4292 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 -1.9875 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 0.6949 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 0.2757 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 1.8723 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -1.8638 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 0.6837 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -0.1603 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -1.5295 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 1.8602 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -0.6394 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -0.5801 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 3.0296 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 1.3128 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 0.1621 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -3.2297 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 0.8478 -1.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7164 3.0088 0.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 -2.7312 0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -2.0855 0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -0.7849 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 4.2250 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.8799 -1.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.0108 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.1984 3.0731 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -3.4829 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -2.6821 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -0.2195 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 1.3268 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 1.9347 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -2.1805 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 0.4641 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 1.7565 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 2.0543 -2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 0.9679 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 0.5824 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -0.3654 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -3.2579 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 -3.5816 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -3.8770 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 0.3867 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 4.9747 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 4.2000 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 7 5 1 0 7 3 2 0 8 4 1 0 9 8 2 0 9 1 1 0 10 3 1 0 11 4 2 0 11 2 1 0 12 7 1 0 12 6 2 0 13 10 2 0 17 14 1 0 17 8 1 0 18 13 1 0 18 5 2 0 19 6 1 0 20 19 2 0 21 20 1 0 21 15 1 0 21 12 1 0 22 13 1 0 23 16 1 0 23 9 1 0 24 17 1 0 24 10 1 0 25 11 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 14 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 16 1 0 17 41 1 6 42 22 1 0 43 22 1 0 M END > (412) 3U9_4CNH_B_2401 > (412) -742641.621438831 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 1.8459 -1.7379 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -2.0741 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -2.2212 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -1.7888 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -1.6245 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.1401 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 0.2240 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -0.0580 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 0.7424 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -1.2804 -0.6534 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 0.8157 -0.8906 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -0.0378 1.0792 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -0.3543 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.9998 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.2532 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 1.0223 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 1.4631 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 2.9933 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 3.5469 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 3.0524 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 1.5236 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -0.8385 1.8624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -1.5957 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.1291 2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -2.0674 -2.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -2.2283 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -2.4743 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -1.6971 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -1.4136 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -1.0036 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 1.4284 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 1.8922 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 1.0626 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 1.0824 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 3.2989 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 3.3827 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 3.2044 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 4.6377 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 3.3692 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 3.4782 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.1269 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 1.1198 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.9215 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 5 1 1 0 8 7 1 0 9 6 2 0 10 8 1 0 11 8 1 0 12 8 1 0 13 7 2 0 13 6 1 0 14 7 1 0 15 14 2 0 15 9 1 0 16 9 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 6 1 0 23 22 1 0 23 1 1 0 24 23 2 0 25 4 1 0 25 3 2 0 26 2 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 22 1 0 M END > (413) 3UL_4WUA_A_701 > (413) -776006.7080257095 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0668 1.1404 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.1503 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.0009 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 -0.0643 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.0903 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 1.1058 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -1.1616 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.1742 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -0.0187 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -0.0182 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -1.0744 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -0.6069 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 0.6995 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 1.0249 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 2.0277 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 2.0521 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 1.0958 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 1.9249 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -2.0525 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -2.0743 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -2.0291 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -1.1225 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 1.9870 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 3 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 1 1 0 16 2 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 11 1 0 22 12 1 0 23 14 1 0 M END > (414) 3VS_4WYC_B_502 > (414) -393082.62559340557 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 3.9864 0.5244 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -0.5269 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -0.1503 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 -2.2979 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 0.0560 2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -1.2212 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 0.7075 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 0.6781 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.4021 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.0323 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0313 0.2462 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 1.9305 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 1.8161 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 1.5041 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 2.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.5257 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 2.8817 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 0.4837 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 1.7024 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 -1.7638 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -3.3874 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -1.9948 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -3.0429 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -0.9455 1.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 -2.5119 0.7201 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -1.0023 0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 1.7349 -0.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -0.4143 -2.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 3.0438 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 1.2434 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 -0.6644 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 0.0073 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -2.5355 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 0.2834 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.8424 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 2.7568 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 2.3470 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 1.4863 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 3.8337 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 3.1980 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.6268 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -0.4208 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 3.7684 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 2.7885 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 0.3017 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -0.3318 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8705 -0.7736 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1214 -2.5040 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 -1.8454 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -3.5456 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -3.4919 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -4.1435 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -1.8551 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -2.9385 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 4 1 0 6 3 1 0 7 3 2 0 7 1 1 0 8 5 1 0 9 6 2 0 9 2 1 0 10 8 2 0 11 10 1 0 12 7 1 0 13 8 1 0 14 11 1 0 17 15 1 0 18 16 1 0 19 16 1 0 19 15 1 0 19 14 1 0 19 13 1 0 22 20 1 0 22 21 1 0 23 4 2 0 24 5 2 0 25 9 1 0 25 23 1 0 26 24 1 0 26 22 1 0 26 10 1 0 27 18 1 0 27 17 1 0 27 12 1 0 28 11 2 0 29 12 2 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 17 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 21 1 0 53 22 1 0 54 25 1 0 M END > (415) 3W7_4WZ8_C_2301 > (415) -802277.3192750266 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.0181 -0.5840 -0.2987 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6389 -1.1270 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7098 -2.5895 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 0.9127 -0.6423 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3813 0.9944 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7378 0.7289 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1986 -0.5035 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -1.4684 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -1.2030 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 0.0322 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 0.3161 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 0.9951 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 1.2626 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.0883 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 0.1772 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 0.8596 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.1771 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 0.9909 0.8506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1195 -0.3594 1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -3.4620 -0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 -1.3057 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 1.4386 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 1.6637 0.5232 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0791 1.6598 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 -0.6995 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 -1.0605 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -2.8646 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -2.6900 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.0256 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 1.9632 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4392 1.4869 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2583 -0.7110 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6473 -2.4333 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 -1.9656 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 1.2992 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 1.7822 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -0.6066 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -0.1628 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.4343 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -3.1073 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 -0.7451 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 1.7084 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.7103 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 0.8339 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 1 0 19 18 1 0 19 2 1 0 20 3 1 0 21 1 1 0 22 4 1 0 23 18 1 0 23 4 1 0 24 23 1 0 1 25 1 1 2 26 1 6 27 3 1 0 28 3 1 0 4 29 1 6 30 5 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 15 1 0 18 39 1 1 40 20 1 0 41 21 1 0 42 22 1 0 23 43 1 6 44 24 1 0 M END > (416) 3X8_4X50_A_301 > (416) -721686.6639123348 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 2.6939 -0.0958 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 1.4923 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -3.0896 0.6744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -2.7847 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.2146 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 1.1924 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -0.8095 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 0.6247 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 3.8559 -0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 -1.0114 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 2.7951 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -0.5964 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -2.1181 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -0.5189 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -1.5359 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -1.3065 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -0.0851 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 0.1532 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 1.3647 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 2.5164 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 2.6615 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 3.6094 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 -0.8453 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -2.0579 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -2.2941 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -3.5826 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -3.0420 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 1.9327 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -1.2520 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 0.4541 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 0.6800 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 1.3854 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0163 3.2825 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 4.4933 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 3.8582 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -0.6676 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 -2.8240 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -3.2360 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 6 2 2 0 6 1 1 0 7 1 1 0 8 2 1 0 10 5 1 0 10 1 2 0 11 9 3 0 11 2 1 0 12 10 1 0 12 8 2 0 13 7 2 0 13 5 1 0 13 3 1 0 14 7 1 0 15 14 2 0 15 4 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 18 2 0 24 23 1 0 25 24 2 0 25 16 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 12 1 0 30 14 1 0 31 17 1 0 32 19 1 0 33 22 1 0 34 22 1 0 35 22 1 0 36 23 1 0 37 24 1 0 38 25 1 0 M END > (417) 3XK_4RVK_A_301 > (417) -678734.6556218031 $$$$ RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 5.4310 3.1105 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 2.1289 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 0.9431 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 -0.1989 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -1.3279 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -1.3640 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 -2.4049 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -1.9198 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.6445 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -1.9735 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 1.0315 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -0.1551 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.5142 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 0.1628 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.5877 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 0.0360 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -0.5529 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3423 0.0094 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6340 1.1784 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 1.7782 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 1.2226 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 1.7991 -1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -2.2177 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -3.3728 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -2.5739 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 1.9805 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 1.2295 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 -1.4590 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 -0.4625 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6129 1.6266 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 2.6900 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 2.5671 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 3 1 0 12 11 2 0 12 6 1 0 13 12 1 0 13 8 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 5 1 0 24 7 1 0 25 10 1 0 26 11 1 0 27 14 1 0 28 17 1 0 29 18 1 0 30 19 1 0 31 20 1 0 32 22 1 0 M END > (418) 3XL_4RVL_A_301 > (418) -595345.0559900601 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 4.3203 0.7912 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 0.0575 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -1.0910 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 0.7598 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 0.1666 0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7096 -0.8858 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -1.7450 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -0.8929 0.6687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9332 -0.8577 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 0.1172 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.7429 -1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 0.5510 1.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7611 1.2646 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 1.2515 0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7762 1.9782 -0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 0.2336 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 0.8792 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 1.7905 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 1.6742 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -0.3239 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -0.4393 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 -1.3709 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -2.2830 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -2.4559 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -1.3340 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 0.5608 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 1.0910 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 1.9678 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.4851 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 8 1 0 13 12 1 0 14 12 1 0 14 5 1 0 15 14 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 4 1 0 5 20 1 6 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 8 25 1 1 12 26 1 1 27 13 1 0 14 28 1 1 29 15 1 0 M CHG 2 6 1 11 -1 M END > (419) 3XR_4X6K_A_802 > (419) -501647.0807175041 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -5.4702 2.4345 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 1.0780 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 3.1782 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 2.3264 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.4162 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 0.4587 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 2.5713 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 2.8419 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 0.9247 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.6843 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 1.1063 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -0.7605 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 1.2065 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 2.1260 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 0.5848 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 -2.7549 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -4.0956 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -2.0028 0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6292 1.3872 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 0.6239 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -3.9346 -0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -2.9865 1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -2.3809 -1.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -5.0389 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 2.6203 0.1535 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 2.9094 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 0.4935 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 4.2363 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 2.8610 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -0.4970 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -0.5977 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 3.1296 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 3.7823 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 0.4058 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -1.4661 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 -1.7418 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -4.6421 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -2.8000 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 6 2 1 0 7 3 2 0 8 4 2 0 9 5 1 0 11 5 2 0 11 4 1 0 12 10 2 0 13 7 1 0 13 6 2 0 14 9 2 0 14 8 1 0 15 12 1 0 15 11 1 0 18 16 1 0 18 12 1 0 19 15 2 0 20 19 1 0 20 13 1 0 20 10 1 0 21 17 1 0 21 16 1 0 22 18 1 0 22 17 1 0 23 16 2 0 24 17 2 0 25 14 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 10 1 0 18 36 1 1 37 21 1 0 38 22 1 0 M END > (420) 3YY_3PYY_A_538 > (420) -730355.3748033693 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -6.0962 0.6004 -0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.7705 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 0.1512 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -1.3634 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -2.0328 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -1.4455 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -1.7906 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 0.9555 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 -0.6581 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 -0.3731 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 -1.4756 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 0.0046 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 1.2405 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 -0.3658 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 0.5866 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 0.8993 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 2.1826 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 0.0370 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -3.5385 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 0.7528 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 2.1503 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 3.2934 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8019 1.5492 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0824 0.3997 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -1.5665 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 -1.7759 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -1.7857 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -1.8136 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -2.1894 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -2.2818 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -0.7278 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 1.4530 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -1.4020 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.9602 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -0.8595 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 3.0222 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -4.0265 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -3.9779 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -3.7428 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 3.1193 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 4.2219 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 3.3851 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 10 1 1 0 11 10 2 0 12 10 1 0 12 9 1 0 12 8 2 0 13 8 1 0 14 9 2 0 15 14 1 0 15 13 2 0 16 15 1 0 17 16 1 0 18 16 1 0 18 6 1 0 18 2 2 0 19 5 1 0 20 3 2 0 21 17 2 0 21 2 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 4 1 0 26 4 1 0 27 6 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 13 1 0 35 14 1 0 36 17 1 0 37 19 1 0 38 19 1 0 39 19 1 0 40 22 1 0 41 22 1 0 42 22 1 0 M END > (421) 40W_4XIP_A_301 > (421) -601548.6240055773 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -5.8102 -0.6289 -0.8686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 0.3653 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -0.3038 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -1.8158 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -2.2993 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -1.7850 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 -1.7802 -1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -1.1669 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 0.6393 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 2.9612 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 -1.5576 1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -0.9394 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -0.4746 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -0.7709 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.0663 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.1938 -1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 3.0465 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 1.8605 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 0.3147 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 0.5945 0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -0.3181 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 -3.8290 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.2530 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 1.7611 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 2.8714 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 -0.2046 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 -0.9473 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -2.2216 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -2.1773 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -2.3015 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -2.0272 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -2.1381 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -2.1297 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.6933 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 -2.0024 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 1.2533 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 3.9475 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 2.5554 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -1.2925 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 3.0845 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 3.9528 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -4.2301 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -4.1904 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -4.2151 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 3.3607 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 2.4712 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 3.6201 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 12 11 2 0 12 1 1 0 13 12 1 0 13 9 2 0 13 8 1 0 14 8 2 0 15 9 1 0 16 15 1 0 16 10 1 0 17 10 1 0 18 17 1 0 19 15 2 0 19 14 1 0 20 19 1 0 20 18 1 0 21 20 1 0 21 6 1 0 21 2 2 0 22 5 1 0 23 3 2 0 24 18 2 0 24 2 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 4 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 14 1 0 40 17 1 0 41 17 1 0 42 22 1 0 43 22 1 0 44 22 1 0 45 25 1 0 46 25 1 0 47 25 1 0 M END > (422) 40Y_4XIQ_A_301 > (422) -697395.6794241974 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 0.3027 1.4456 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 1.1745 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -0.1408 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 -0.9416 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -0.4687 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 0.8224 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 1.6103 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -1.4341 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -2.3926 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 -1.7333 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 1.4113 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 1.5796 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 0.0997 -0.1760 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.3248 -1.0184 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 0.3623 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -0.0091 -1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 0.9291 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 2.4802 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 1.8418 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -0.5200 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -1.9664 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 2.6244 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -2.0565 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -0.9852 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -2.8626 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -3.1687 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -1.4979 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 2.1899 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 0.4438 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 2.4343 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 1.6214 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 7 2 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 1 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 2 0 16 13 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 12 1 0 M CHG 2 6 1 16 -1 M END > (423) 41D_4XJJ_A_201 > (423) -718152.5490385913 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.7184 -0.5545 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 -1.9672 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -1.9280 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -1.4347 0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -1.0454 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -2.2794 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -0.1092 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 1.2116 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 2.1025 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 1.6666 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 0.3466 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.2110 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 0.1025 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -1.1865 0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -1.8276 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.3958 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 2.4870 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 2.3973 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 1.2172 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -2.4059 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 -2.5907 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 -1.0211 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -0.8005 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 1.5442 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 3.1334 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 2.3579 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.0070 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.8682 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 1.4610 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 3.4325 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 3.2805 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 1.1480 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 2 0 7 1 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 5 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 5 1 0 16 12 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 13 1 0 20 2 1 0 21 2 1 0 22 4 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 10 1 0 27 11 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 32 19 1 0 M END > (424) 41L_3PMY_A_2001 > (424) -514222.6530657255 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 0.5368 -2.6881 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -1.6552 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -0.7397 0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -1.1803 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -0.0544 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 1.4060 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -3.0207 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -0.9572 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -1.2792 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -2.2832 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -1.3563 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -2.3768 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -0.9617 2.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -0.9340 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 1.4523 -0.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 0.5323 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -0.9133 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 1.6192 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 1.1165 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 1.2865 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 1.9612 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 2.5176 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 2.3656 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 2.0181 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 2.6195 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 1.5849 -0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -3.2690 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.2309 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -0.2903 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 2.0473 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 1.7695 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -3.8193 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -0.1891 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -0.5991 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 -1.7949 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 0.7117 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 0.7244 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -1.2347 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -1.6016 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 0.5744 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 0.8759 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 3.0849 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 2.8424 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 2.0569 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 3.6556 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 2.5774 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 8 2 0 9 3 1 0 10 9 1 0 10 7 2 0 11 3 1 0 12 11 1 0 12 10 1 0 13 4 2 0 14 5 1 0 14 4 1 0 15 6 1 0 16 15 1 0 17 16 1 0 17 14 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 21 1 0 25 24 1 0 26 24 2 0 27 1 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 11 1 0 35 11 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 19 1 0 41 20 1 0 42 22 1 0 43 23 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (425) 41N_4XJP_B_502 > (425) -743837.7541007026 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8203 -0.2405 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 0.4058 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -0.4318 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -2.2455 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 1.6728 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 1.8207 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 -0.3573 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 0.3871 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -1.5849 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -1.7649 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 0.4026 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.7180 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -3.3243 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 2.5403 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 2.1455 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 2.2810 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 2.1454 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -0.1125 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -0.1100 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.4176 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 0.1174 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 8 7 1 0 8 6 1 0 8 1 1 0 9 4 2 0 9 1 1 0 10 4 1 0 10 3 2 0 11 5 1 0 11 3 1 0 12 5 2 0 12 2 1 0 13 4 1 0 14 5 1 0 15 6 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 7 1 0 21 11 1 0 M END > (426) 42C_4FCP_B_301 > (426) -342816.0712430417 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -7.8335 -0.7477 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6139 -2.0701 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 -2.4175 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 -1.6215 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -0.3154 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7656 0.1936 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3019 1.4468 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6567 1.3201 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0298 0.0045 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5639 2.6787 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 0.5720 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 0.2643 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 1.3704 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 1.2189 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.0528 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -1.1404 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -1.0152 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 -0.3132 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 0.5977 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -0.0345 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 0.5458 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.7963 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.3877 -0.0178 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 1.9244 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.4288 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 1.5870 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 0.2164 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -0.3082 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1086 -0.7449 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9639 -1.7391 -0.8824 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2371 -1.3509 1.2125 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2893 -0.1701 -0.2444 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -3.4767 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2797 2.1947 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0260 -0.3855 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 2.7383 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 2.7459 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 3.5145 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 2.3573 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 2.0802 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -1.8887 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -1.2990 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -1.0451 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 2.5872 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 3.4973 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1710 1.9819 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -1.3802 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 9 1 1 0 10 7 1 0 11 5 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 19 2 0 23 16 1 0 24 21 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 21 1 0 28 27 2 0 29 27 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 3 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 10 1 0 39 13 1 0 40 14 1 0 41 17 1 0 42 18 1 0 43 20 1 0 44 24 1 0 45 25 1 0 46 26 1 0 47 28 1 0 M END > (427) 42Q_3VHE_A_1170 > (427) -1025352.962093561 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 0.4050 1.5461 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 1.6982 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 2.7757 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 0.4148 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 0.3680 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -0.8353 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.0197 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.9989 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 -0.7796 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -0.8170 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 0.3393 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 0.1392 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 1.1496 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 0.9362 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4245 -0.2834 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -0.4931 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -1.2906 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -1.0878 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 2.4436 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 1.3048 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -0.8648 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -2.9638 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -2.9066 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 2.0971 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 1.7272 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 -1.5519 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 0.0039 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3276 -0.0719 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.2464 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -1.8794 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 11 1 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 1 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 13 1 0 25 14 1 0 26 16 1 0 27 16 1 0 28 16 1 0 29 17 1 0 30 18 1 0 M END > (428) 431_4HLK_A_1203 > (428) -481878.13747915573 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -2.7156 -1.0849 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -0.1414 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 0.8784 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 0.9017 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -0.0220 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -1.0179 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.9128 1.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -0.0021 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 1.8793 -1.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 2.2803 -1.8858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.9825 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 1.5541 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 1.2956 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 1.4964 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 2.0014 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 2.2639 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 0.8105 1.2307 S 0 0 0 0 0 6 0 0 0 0 0 0 3.2956 1.3025 2.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 0.8229 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -0.8019 1.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -1.4902 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -1.9754 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -2.6444 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -2.8500 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -2.3383 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -1.6521 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -2.1598 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -0.2229 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 1.6850 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 -2.5503 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 0.8117 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 -0.9468 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 0.1115 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 1.3820 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 0.9360 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 2.1621 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 2.6551 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -0.8643 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -3.0222 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 -3.3947 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -2.4811 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -1.2294 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -2.1286 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -3.1500 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.0207 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 3 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 1 1 0 28 2 1 0 29 4 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 12 1 0 35 13 1 0 36 15 1 0 37 16 1 0 38 20 1 0 39 23 1 0 40 24 1 0 41 25 1 0 42 26 1 0 43 27 1 0 44 27 1 0 45 27 1 0 M END > (429) 435_4NUC_A_201 > (429) -990567.9330630052 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 4.2888 -0.0100 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -1.3364 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -1.7576 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 0.9523 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.5407 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -0.8483 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 -1.2455 -1.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -2.4868 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -3.5426 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -2.4493 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.3598 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -0.9877 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 0.1984 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 1.0257 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 0.1669 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 1.4810 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 2.2463 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 0.5211 0.7965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -0.4306 0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -0.3435 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 0.9041 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -1.4802 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -1.3702 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -0.1343 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -0.0261 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 1.0028 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 1.0811 2.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 1.5355 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 2.8575 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 3.2610 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 2.3253 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 0.3195 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 -2.0757 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -2.8044 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -0.4913 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 -3.3467 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 -1.4983 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3729 -0.7038 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -0.1747 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 0.7483 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 2.0872 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 2.0770 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 0.6265 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7856 2.8418 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 1.9328 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 2.8619 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 1.7799 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -2.4456 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -2.2570 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -0.9605 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 0.1081 3.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 1.9670 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.0187 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 1.2694 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 3.5994 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 4.3090 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 2.6213 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 14 1 0 18 13 2 0 19 18 1 0 19 11 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 1 0 26 24 2 0 26 21 1 0 27 25 1 0 28 5 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 4 1 0 32 1 1 0 33 2 1 0 34 3 1 0 35 7 1 0 36 10 1 0 37 12 1 0 38 15 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 17 1 0 46 17 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 25 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 28 1 0 55 29 1 0 56 30 1 0 57 31 1 0 M END > (430) 437_3NNV_A_355 > (430) -840069.7999745269 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 2.8842 -0.4829 -2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 0.4870 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 1.5947 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.4011 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 1.3625 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 2.1091 -0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 3.2697 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 2.8788 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 2.2714 0.9978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 2.9622 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.1964 0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 0.9281 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -0.1999 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 0.0168 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -1.0309 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -2.3079 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -2.5277 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -1.4829 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 0.9518 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -0.1308 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -0.3607 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -1.3875 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -2.2154 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -3.2684 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -4.1335 0.7689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -2.0132 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.9764 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.8218 -3.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -0.0197 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -1.3323 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 2.0279 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 3.7596 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 3.9550 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 3.7763 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 2.1911 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 4.0235 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 1.0179 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -0.8530 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 -3.1280 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -3.5187 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -1.6593 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 0.2509 2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -1.5553 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -2.6644 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 -0.8057 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 12 2 0 19 9 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 3 0 26 23 1 0 27 26 2 0 27 20 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 3 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 10 1 0 37 14 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 21 1 0 43 22 1 0 44 26 1 0 45 27 1 0 M END > (431) 43C_4XUA_A_2005 > (431) -715585.3519787162 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 4.2267 -0.7281 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 0.3640 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.3225 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 0.5938 2.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 1.6064 1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 2.0779 0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 3.2272 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 2.8458 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 2.2745 -1.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 2.9901 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 2.2489 -0.4581 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 0.9742 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -0.1232 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -0.0234 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -1.5076 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -2.1761 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -1.2723 0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 -1.6775 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 0.9646 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -0.1370 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -0.3856 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -1.4242 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.2422 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -3.2832 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -4.1118 -0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -2.0199 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -0.9773 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 -0.3238 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -1.4366 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -1.2424 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 1.5177 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 3.8943 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 3.7335 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 2.1411 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 3.7495 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 4.0508 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 0.8407 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -2.0255 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 -1.3869 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 -1.2238 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 -2.7607 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 0.2174 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.6137 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -2.6578 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -0.7859 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 17 14 1 0 18 17 1 0 19 12 2 0 19 9 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 3 0 26 23 1 0 27 26 2 0 27 20 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 3 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 10 1 0 37 14 1 0 38 15 1 0 39 18 1 0 40 18 1 0 41 18 1 0 42 21 1 0 43 22 1 0 44 26 1 0 45 27 1 0 M END > (432) 43D_4XUB_A_2001 > (432) -736473.4370932416 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.2504 3.0618 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.8001 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 1.3271 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.0553 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -0.4075 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.7706 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -2.1443 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -3.1820 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -0.3014 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 0.9543 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 1.3958 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.6869 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 2.7675 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 1.5581 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 0.6289 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -0.7814 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -1.6677 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -2.8513 0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -2.6376 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 -1.4121 -0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 3.2797 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 1.9848 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 0.2824 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -2.1450 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -2.4091 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -3.2049 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -4.1727 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -2.9330 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -0.9239 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 3.6650 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 1.4183 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -1.5458 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 -3.7107 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -3.3997 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 2 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 15 11 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 20 16 1 0 21 1 1 0 22 3 1 0 23 5 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 13 1 0 31 14 1 0 32 17 1 0 33 18 1 0 34 19 1 0 M END > (433) 43P_1YC4_A_301 > (433) -572290.3864422481 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 5.4845 1.0733 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 0.7881 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 -0.5168 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -1.5344 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -1.2621 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 0.0485 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.3877 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -0.3931 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -1.5971 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.4491 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.6641 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -0.3101 0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 0.0259 0.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3117 -1.1176 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -1.0584 0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2823 -2.4149 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6210 -2.5724 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 0.0939 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6493 0.1566 -0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 1.3962 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0682 2.4422 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 1.3092 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6296 2.4780 0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 2.0898 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 1.5868 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2847 -0.7377 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 -2.5525 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -2.0526 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 1.3738 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -1.3022 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 0.1835 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.8825 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -3.2104 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -2.5130 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1009 -1.7825 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -0.0738 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 1.0170 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 1.5789 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 3.2236 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 1.2458 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 2.4355 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 15 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 20 1 0 22 13 1 0 23 22 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 12 1 0 13 31 1 1 15 32 1 1 33 16 1 0 34 16 1 0 35 17 1 0 18 36 1 6 37 19 1 0 20 38 1 1 39 21 1 0 22 40 1 6 41 23 1 0 M END > (434) 445_3CUW_A_998 > (434) -741242.2749809022 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -0.2006 1.0581 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -0.1304 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -0.1309 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 1.0576 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 1.0029 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 0.9008 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -1.4768 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -0.3299 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.1196 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -1.4095 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -0.1855 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 2.0121 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 0.9755 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -1.0208 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -0.1486 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -0.1496 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -1.0212 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.9747 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 2.0117 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 1.8466 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 1.8638 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 0.8323 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 0.8321 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -1.5636 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -2.2843 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -1.5637 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 1 0 5 1 1 0 8 5 1 0 9 8 2 0 10 8 1 0 11 7 1 0 11 6 1 0 11 3 1 0 11 2 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 4 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 7 1 0 M CHG 2 10 -1 11 1 M END > (435) 449_4CWD_A_1385 > (435) -325918.44512481435 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 -3.8264 1.8421 0.4130 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 1.3942 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 1.2545 -1.4794 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 2.3680 -0.0872 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 0.0945 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 0.2522 1.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 -1.0913 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -2.2085 0.6989 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -0.8691 0.4164 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 -1.3482 -1.2335 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.2084 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -0.4858 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.7781 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.2289 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.5198 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 -0.8022 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -1.1606 -0.9145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -1.1537 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.2569 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 0.2174 0.8805 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 1.0446 0.8686 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 0.8783 -0.9711 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 0.4599 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -0.4651 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -0.9789 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -0.0220 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.5311 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -0.9526 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 -1.7424 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.5866 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 7 1 0 11 5 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 19 1 0 23 6 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 17 1 0 29 18 1 0 30 18 1 0 M END > (436) 44B_1PQ9_C_3501 > (436) -912108.2759756106 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -2.0930 0.3246 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 0.5755 -1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5123 1.6676 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 2.5740 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 1.8048 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.9815 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 -0.1396 -0.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2499 -0.5048 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 -0.9831 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 -1.3937 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -1.1629 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.7477 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4597 -0.6028 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -0.4255 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -0.2676 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -0.2794 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 -0.1215 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -0.4585 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -0.6224 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -0.4420 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 1.2426 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 0.8544 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 3.1404 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 3.2743 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 2.0013 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 2.5818 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 1.6617 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 0.5546 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 -1.3145 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 0.3714 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 -0.3026 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -2.1983 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -1.7361 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -1.5147 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.4143 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -0.1323 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -0.0199 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -0.4709 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 -0.7679 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 7 1 1 0 7 8 1 6 9 8 1 0 10 7 1 0 11 10 1 0 12 11 1 0 12 2 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 13 1 0 20 1 1 0 21 1 1 0 2 22 1 6 23 4 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 8 1 0 30 8 1 0 31 9 1 0 32 10 1 0 33 10 1 0 12 34 1 6 35 14 1 0 36 15 1 0 37 17 1 0 38 18 1 0 39 19 1 0 M END > (437) 458_2B1V_B_202 > (437) -532122.5717434016 $$$$ RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 -4.7538 -1.1510 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -0.9192 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 0.2392 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 1.0726 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.7351 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 2.4244 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 3.0999 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 3.7796 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 3.0952 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 2.4239 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 1.7360 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -1.6843 -0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -2.6717 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -2.1912 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -1.4960 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -1.0045 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -1.9080 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 -2.2981 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -3.0911 1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -1.6793 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -2.4638 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -1.8805 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 -0.5209 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -0.3130 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 0.4363 0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 1.0079 2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 0.2773 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 1.6248 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 2.2731 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 0.8150 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 -0.1718 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 2.4052 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 3.0418 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 4.2481 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 4.5348 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 3.6219 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 2.4258 2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 1.2108 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -3.6263 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -2.7820 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -2.9489 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -1.2738 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.7817 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -2.4662 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 0.0003 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -0.9574 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -3.5234 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -2.4822 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -0.0898 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 0.2257 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 1.6882 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 1.5594 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 3.3257 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 1.8992 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.1644 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 2 1 0 13 12 1 0 14 13 1 0 15 12 1 0 16 15 1 0 17 16 1 0 17 14 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 20 1 0 25 24 1 0 26 25 1 0 27 24 2 0 27 23 1 0 28 27 1 0 29 28 1 0 30 3 1 0 31 3 1 0 32 6 1 0 33 8 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 15 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 26 1 0 51 26 1 0 52 26 1 0 53 29 1 0 54 29 1 0 55 29 1 0 M END > (438) 45E_4X3T_D_101 > (438) -841191.0032498778 $$$$ RDKit 3D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.1738 3.0316 0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -2.6693 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 0.1785 -0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 -1.9990 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 1.2970 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 0.3258 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -2.2667 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -1.4675 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -0.8745 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 3.0000 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 2.3178 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 2.2989 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -2.1001 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -0.1464 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -1.3714 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 0.6914 1.3182 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 -2.0554 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -0.8678 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -1.5031 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -1.0595 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -1.0356 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 2.3886 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 0.9622 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 1.0654 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.2743 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 0.2216 -0.0601 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.9934 -2.9923 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -1.4884 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -0.4006 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 4.0298 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 2.7711 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 2.5912 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -2.5626 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 0.7565 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -0.7694 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.1082 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -1.3286 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 7 2 2 0 9 8 2 0 11 10 2 0 12 1 2 0 16 12 1 0 17 13 2 0 17 8 1 0 17 2 1 0 18 14 1 0 18 9 1 0 19 18 2 0 19 15 1 0 19 13 1 0 20 4 2 0 20 3 1 0 21 20 1 0 21 7 1 0 22 10 1 0 22 1 1 0 23 11 1 0 23 3 2 0 24 22 2 0 24 16 1 0 25 24 1 0 25 23 1 0 25 21 2 0 26 15 1 0 26 14 1 0 26 5 2 0 26 6 2 0 27 7 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 15 1 0 M END > (439) 45K_4FKR_A_301 > (439) -1179508.8224736534 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 -3.9309 4.1733 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 3.3047 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 3.5979 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 2.1030 -0.9174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 1.5738 -0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 2.4675 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 2.0723 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 2.8947 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 2.4553 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 3.2218 1.5314 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 0.8576 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 0.4170 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 1.1714 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 0.4723 0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -0.7083 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -0.7651 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -1.9467 -1.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2930 -3.1191 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -1.5535 -2.4459 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -2.2480 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -2.0169 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -2.0548 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -1.6383 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -1.6207 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 -1.1848 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 -0.5644 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 -2.0912 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -2.4732 2.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -2.4368 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -2.7485 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.6248 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 3.6599 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 4.4215 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 5.1012 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 4.5010 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 3.8622 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 0.2203 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -3.9605 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 -2.8272 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 -3.4009 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -1.7602 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -1.3079 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0148 -1.2735 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1552 -0.2242 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 0.2918 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -2.1203 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 -3.0443 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -2.8014 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 7 2 0 12 11 1 0 13 12 1 0 13 9 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 12 1 0 17 16 1 0 18 17 1 0 17 19 1 6 20 17 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 1 0 26 25 1 0 27 24 2 0 28 27 1 0 29 28 2 0 29 22 1 0 30 29 1 0 31 30 2 0 31 20 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 3 1 0 36 8 1 0 37 11 1 0 38 18 1 0 39 18 1 0 40 18 1 0 41 21 1 0 42 23 1 0 43 26 1 0 44 26 1 0 45 26 1 0 46 27 1 0 47 30 1 0 48 31 1 0 M END > (440) 46G_4XMO_A_1401 > (440) -924580.1811169828 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.6866 -1.2444 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.0372 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 0.0194 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 1.0836 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 1.1153 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -1.0459 0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 1.1251 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -1.2469 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.0549 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 0.0077 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 -1.2046 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 1.2779 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -2.1591 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 1.9410 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 2.0763 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -2.1617 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -1.6618 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -0.9695 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -1.9245 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 1.1129 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 1.9521 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 1.7613 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 5 2 2 0 6 3 2 0 7 3 1 0 8 1 2 0 9 8 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 1 1 0 14 4 1 0 15 5 1 0 16 8 1 0 17 11 1 0 18 11 1 0 19 11 1 0 20 12 1 0 21 12 1 0 22 12 1 0 M CHG 2 7 -1 10 1 M END > (441) 46L_5N3E_A_401 > (441) -358421.94476620585 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 1.2561 0.1945 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 0.9206 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -0.4416 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 -0.7125 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.2936 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 1.3052 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 -0.9079 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -0.1871 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 1.0682 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -1.2404 -0.0265 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 0.2007 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.3150 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 2.7215 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 1.6459 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -1.1043 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -1.6605 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 -0.0695 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 -2.5173 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -2.5602 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -2.8982 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 2.9259 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 3.3867 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 2.8856 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 2 1 0 6 1 2 0 7 5 1 0 7 3 1 0 7 1 1 0 8 4 1 0 9 8 2 0 10 8 1 0 11 10 1 0 11 1 1 0 12 11 2 0 12 9 1 0 13 12 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 5 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (442) 46P_4Y3X_A_402 > (442) -582647.8039049425 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.2679 -1.2556 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 0.3563 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 1.7422 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -1.7602 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -0.5141 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -0.2380 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 2.8887 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -0.1164 0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -1.7762 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.5092 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -0.4613 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 0.8708 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 1.1021 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.7782 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -1.9933 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -2.6331 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -0.8292 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.8033 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 -0.9618 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -0.3042 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 0.7722 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 1.6789 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 1.6381 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 1.6695 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 2 1 0 6 1 1 0 7 3 3 0 8 5 1 0 9 5 2 0 9 4 1 0 10 6 1 0 10 4 1 0 10 2 2 0 11 1 1 0 12 11 1 0 13 12 1 0 13 6 1 0 14 1 1 0 15 1 1 0 16 4 1 0 17 8 1 0 18 8 1 0 19 11 1 0 20 11 1 0 21 12 1 0 22 12 1 0 23 13 1 0 24 13 1 0 M END > (443) 46X_4Y4T_A_408 > (443) -367482.01502719737 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 3.2069 2.6700 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 1.7216 1.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 0.8944 2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.9214 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 0.5947 -0.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 0.1343 -0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4378 2.1936 -0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 1.4730 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -4.1319 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.3675 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 -0.3625 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.9939 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -3.3763 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -3.5292 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -2.1572 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 0.4285 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 0.8545 -2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 1.1069 -2.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 0.9392 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 0.5128 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.2533 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 0.3401 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 0.7019 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 0.5245 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 -0.0066 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 -0.1964 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 2.6501 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 2.3946 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 3.6737 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 1.8430 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 2.5463 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.4272 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -3.9056 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -4.1822 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -1.6963 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 0.9846 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 1.4414 -3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 1.1589 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -0.0887 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 1.1314 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 0.7984 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 -0.1566 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -0.5241 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 6 5 1 0 6 4 1 0 8 7 1 0 8 5 2 0 8 2 1 0 6 10 1 1 12 10 2 0 13 12 1 0 13 9 2 0 14 9 1 0 15 14 2 0 15 10 1 0 16 6 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 20 1 0 23 22 1 0 24 23 2 0 25 11 2 0 25 24 1 0 26 11 1 0 26 22 2 0 27 1 1 0 28 1 1 0 29 1 1 0 30 7 1 0 31 7 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 21 1 0 40 23 1 0 41 24 1 0 42 25 1 0 43 26 1 0 M END > (444) 472_3IN3_A_1 > (444) -704166.89533103 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.1465 -2.5096 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -1.5675 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.9042 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 2.3534 0.6732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -0.1086 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 0.4224 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 0.0396 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 1.5427 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 1.6809 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 2.1651 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.4921 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 1.8890 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -1.3735 1.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -0.9798 -0.9790 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 -2.6894 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -1.3778 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -1.1366 -1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -0.5002 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.9133 0.1559 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4759 1.5505 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.4731 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -2.1497 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.0732 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 1.0680 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 0.2999 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 1.3957 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 2.2808 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 2.8753 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 1.7863 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -2.9485 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -3.4772 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -0.7200 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 0.9589 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 1.1047 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 1.3965 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 2.6185 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 2 0 6 5 1 0 7 6 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 4 2 0 12 8 2 0 12 4 1 0 13 2 2 0 14 7 1 0 14 3 1 0 15 1 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 19 8 1 0 20 19 1 0 21 1 1 0 22 1 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 15 1 0 31 15 1 0 32 18 1 0 19 33 1 6 34 20 1 0 35 20 1 0 36 20 1 0 M END > (445) 479_4Y47_A_401 > (445) -778135.8977099309 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 1.9193 0.9647 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.9394 1.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4391 -0.2945 0.8855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7938 -1.2974 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5221 -2.4826 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 0.0626 0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.2049 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -0.4059 -1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8900 0.6145 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.0036 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3808 0.1767 0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 0.2712 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6457 -0.9811 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9503 -1.1163 1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -0.9456 -1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0063 -1.9023 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 -1.6094 0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 0.3739 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 1.3139 -0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6389 0.9653 1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 1.5669 -0.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1664 2.6395 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 0.3653 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 1.8309 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.7024 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -1.5713 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -2.2608 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 -0.3175 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 1.2620 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -0.9419 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 2.0316 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 0.2649 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -1.8694 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -0.2965 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 -1.2717 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -2.9265 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 -1.8108 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 -1.7939 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 2.2390 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 0.3776 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 1.8761 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 2.4453 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 19 1 0 21 12 1 0 22 21 1 0 23 1 1 0 2 24 1 1 3 25 1 1 4 26 1 1 27 5 1 0 28 7 1 0 29 7 1 0 8 30 1 6 10 31 1 6 12 32 1 6 13 33 1 6 34 14 1 0 15 35 1 6 36 16 1 0 37 16 1 0 38 17 1 0 19 39 1 6 40 20 1 0 21 41 1 1 42 22 1 0 M END > (446) 47N_4AK7_A_1402 > (446) -767022.9508616794 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 1.9132 0.9592 2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 0.9373 1.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 -0.2947 0.8868 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7969 -1.2970 -0.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5273 -2.4808 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 0.0656 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.2096 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -0.4033 -1.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8926 0.6153 -1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.0018 -0.0339 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3803 0.1728 0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 0.2708 -0.3629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6472 -0.9819 -0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9483 -1.1216 1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 -0.9422 -1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0096 -1.8997 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -1.6104 0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 0.3784 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 1.3149 -0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6351 0.9625 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 1.5664 -0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1676 2.6402 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 0.3579 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 1.8300 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -0.7038 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -1.5729 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -2.2577 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -0.3106 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 1.2671 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -0.9379 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 2.0295 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 0.2675 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 -1.8697 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -0.3023 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -1.2649 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -2.9240 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 -1.8054 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -1.7972 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 2.2416 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 0.3770 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 1.8736 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 2.4485 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 19 1 0 21 12 1 0 22 21 1 0 23 1 1 0 2 24 1 1 3 25 1 1 4 26 1 1 27 5 1 0 28 7 1 0 29 7 1 0 8 30 1 6 10 31 1 6 12 32 1 6 13 33 1 6 34 14 1 0 15 35 1 6 36 16 1 0 37 16 1 0 38 17 1 0 19 39 1 6 40 20 1 0 21 41 1 1 42 22 1 0 M END > (447) 47N_4BQ3_D_1793 > (447) -767032.2702367465 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 2.3376 2.1373 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 0.9395 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 0.2381 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -0.4647 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.1030 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -1.6652 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -1.3741 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -1.5248 -1.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -0.9890 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.5226 -0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9831 -1.1059 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 0.0437 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 0.9901 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 1.8291 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 1.2400 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.8392 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 2.8560 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 2.6323 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 1.2732 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.2326 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.9762 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -0.4981 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -2.5027 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -1.9462 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.6969 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.7267 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -1.3067 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -2.0188 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 0.1232 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.0275 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 2 0 15 13 1 0 15 12 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 3 1 0 23 6 1 0 24 6 1 0 25 9 1 0 10 26 1 6 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 M END > (448) 482_5L09_A_201 > (448) -468301.0570940719 $$$$ RDKit 3D 67 71 0 0 0 0 0 0 0 0999 V2000 4.0784 4.5207 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 3.7659 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 2.3458 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 4.1190 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 3.3221 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 3.7020 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 2.0907 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 1.9301 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 1.1858 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -0.1290 -0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9435 -0.9794 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -2.0281 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -2.8367 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -2.6341 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -3.4622 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -4.4204 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -3.0846 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 -1.5645 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -0.7639 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 -0.9630 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.7934 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5546 -1.4685 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -1.3095 0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4523 -0.9808 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 -0.7946 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 -0.5232 -3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -2.6929 0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 -0.5115 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 0.7728 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 0.7033 0.7026 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2528 1.4665 0.9366 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5190 2.9710 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 1.6914 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 2.2551 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 5.0603 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 4.7835 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 3.4352 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.9046 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 2.5721 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 0.1087 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -2.2133 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -3.6272 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5157 -4.9878 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 -5.1261 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 -3.9421 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -3.0310 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -3.8390 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -2.1166 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -1.3418 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.0570 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -2.0135 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -0.6514 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 -2.5491 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -1.1972 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -1.2054 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 -1.1500 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 0.5231 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -0.7333 -3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -3.1824 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -1.1384 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -0.2992 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 0.8053 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 1.6607 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 1.0870 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 1.1514 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 3.3059 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 3.1873 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 8 3 1 0 9 7 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 1 0 18 14 1 0 19 18 2 0 19 11 1 0 20 10 1 0 21 20 1 0 21 22 1 1 23 21 1 0 23 24 1 6 25 24 3 0 26 25 1 0 27 23 1 0 28 23 1 0 29 28 1 0 30 29 1 0 30 21 1 0 31 30 1 0 31 9 1 0 32 31 1 0 32 6 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 6 1 0 37 6 1 0 38 8 1 0 39 8 1 0 10 40 1 6 41 12 1 0 42 13 1 0 43 16 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 17 1 0 49 18 1 0 50 19 1 0 51 20 1 0 52 20 1 0 53 22 1 0 54 22 1 0 55 22 1 0 56 26 1 0 57 26 1 0 58 26 1 0 59 27 1 0 60 28 1 0 61 28 1 0 62 29 1 0 63 29 1 0 30 64 1 6 31 65 1 1 66 32 1 0 67 32 1 0 M END > (449) 486_4LTW_A_303 > (449) -835985.5300654861 $$$$ RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 3.4445 0.2859 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 -0.9031 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -2.2031 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 1.3672 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 1.5221 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 0.5010 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -0.6410 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -0.8002 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 0.2042 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 1.8996 -0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 1.5350 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 0.2234 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.5108 -0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.3156 -0.2239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -0.9565 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -2.3287 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -3.0553 0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -0.0263 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -0.5138 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -1.9040 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -2.8094 0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 0.3986 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 2.2121 0.9124 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 1.6354 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -2.5684 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 2.4148 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2505 0.5862 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9947 -1.4117 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -1.6796 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 2.8569 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0706 1.2185 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -4.0592 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.0276 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -2.2999 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 3.1135 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 2.1347 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 11 10 1 0 12 11 1 0 12 1 1 0 13 1 2 0 14 13 1 0 14 11 2 0 15 2 1 0 16 15 2 0 17 16 1 0 17 3 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 22 9 1 0 23 4 1 0 24 23 1 0 24 22 2 0 25 3 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 10 1 0 32 17 1 0 33 18 1 0 34 20 1 0 35 23 1 0 36 24 1 0 M END > (450) 499_4Y85_C_401 > (450) -664859.6891970207 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.9890 -2.5526 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -1.6533 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 -2.1030 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 0.1771 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -0.5469 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.9537 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -0.2937 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -0.7345 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 0.8413 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 0.6980 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -1.2192 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -0.3179 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 1.8634 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 1.0386 -1.2577 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.8475 0.6262 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 0.2331 0.5780 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -3.6122 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -1.9967 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -2.7885 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 1.2398 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -1.0594 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.8298 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 1.5074 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 7 4 2 0 7 2 1 0 8 4 1 0 8 3 2 0 9 6 2 0 9 5 1 0 10 7 1 0 11 5 2 0 12 11 1 0 12 8 1 0 12 6 1 0 13 9 1 0 14 10 1 0 15 10 1 0 16 10 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 13 1 0 M END > (451) 49P_4Y2S_A_602 > (451) -546001.0000946864 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 2.7626 -2.9504 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -2.8296 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -2.2946 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -2.1205 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -1.4898 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -1.9074 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 -1.2769 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -1.0464 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 0.0984 -0.3375 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.2885 0.4985 -1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -0.3628 0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 1.4202 0.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 1.5339 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 1.5365 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 1.3839 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 1.2034 -1.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 1.2298 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 0.9447 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 0.6709 -1.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 1.0269 0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.7832 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 1.2809 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 1.3940 2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.5079 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -3.3760 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -3.6234 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.9770 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -2.4627 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -1.3286 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -2.0670 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.9388 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 1.4479 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 1.5891 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 0.4967 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 2.2211 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 0.9890 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 1.6510 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -0.0903 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 0.5980 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.3494 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 1.5455 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 2 0 11 9 2 0 12 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 20 1 0 22 15 2 0 23 22 1 0 24 23 2 0 24 13 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 12 1 0 33 14 1 0 34 17 1 0 35 17 1 0 36 17 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 23 1 0 41 24 1 0 M END > (452) 4A8_4YAT_A_1103 > (452) -931294.8609915404 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 3.6639 4.8730 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 4.0898 0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 3.0635 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.3137 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 1.2539 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 2.7230 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 1.6555 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 0.9184 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -0.1993 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -0.2273 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 0.8875 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 0.7246 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 1.6113 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 3.0068 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 0.9560 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 1.4402 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 -0.3593 0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 -1.3617 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 -0.5254 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -1.6304 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -1.4723 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -2.5351 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -2.3151 1.0784 S 0 0 0 0 0 6 0 0 0 0 0 0 1.0561 -3.5957 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -1.1739 1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -2.0655 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.7523 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -2.5913 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -1.7589 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -1.0823 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -1.2358 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 4.2729 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 5.6144 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 5.3841 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 2.5844 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 0.6663 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 3.2726 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.3695 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.8366 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 3.5395 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 3.1453 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 3.4000 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -0.8805 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 -2.1740 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 -1.7669 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -2.5902 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 -3.4142 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 -3.3910 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -3.1156 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -1.6372 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 -0.4328 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -0.7173 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 17 1 0 19 12 2 0 20 19 1 0 21 20 2 0 21 10 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 11 1 0 40 14 1 0 41 14 1 0 42 14 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 20 1 0 47 22 1 0 48 27 1 0 49 28 1 0 50 29 1 0 51 30 1 0 52 31 1 0 M END > (453) 4AE_4YAX_B_1104 > (453) -1123615.512967014 $$$$ RDKit 3D 38 38 0 0 0 0 0 0 0 0999 V2000 -1.2102 -2.7178 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -3.7965 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -2.4145 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -1.4661 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -1.3557 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -0.1482 1.3581 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7860 0.6691 2.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 0.7017 0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4918 0.1573 -0.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.4072 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 1.1461 0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.2872 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 0.7503 -0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4016 -0.5419 -0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 1.7191 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3216 1.3553 1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 1.8732 -0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9215 2.9586 -0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 0.5822 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -0.0277 0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -2.1662 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -0.4190 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 0.9985 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 0.0842 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.4696 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.7213 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -0.5818 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -0.0327 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 0.0193 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -1.3653 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 1.1349 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 2.7075 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.6633 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 2.1508 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 2.6969 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.1126 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 0.8579 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -1.0485 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 8 1 0 14 13 1 0 14 4 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 5 1 0 6 22 1 1 23 7 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 9 1 0 28 12 1 0 29 12 1 0 30 12 1 0 13 31 1 6 15 32 1 1 33 16 1 0 17 34 1 6 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 M CHG 2 3 -1 7 1 M END > (454) 4AM_1F8C_A_4 > (454) -669409.4239479274 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -2.6689 -0.1067 2.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -1.0395 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -0.9071 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -2.3087 1.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7247 -3.5004 1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.2562 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.1162 1.6118 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.0401 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -0.8354 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.2245 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -0.8898 -3.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 -2.1723 -2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -2.7754 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -2.1099 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 0.9358 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 0.5342 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 1.4002 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 2.6764 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 3.0791 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 2.2159 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 0.6341 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 0.2315 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 0.7994 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 1.7883 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 2.3950 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 1.8913 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 2.2075 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 1.6312 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -2.3713 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -3.3764 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 0.7155 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 -3.6372 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 -1.9468 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -3.2589 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 0.7801 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.4022 -4.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -2.6925 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -3.7696 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -2.5872 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -0.4602 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.0735 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 3.3528 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 4.0714 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.5471 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -0.5379 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 0.4453 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 2.4510 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 2.0501 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 0.8259 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 2.9835 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 1.9358 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 8 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 8 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 1 0 27 24 1 0 28 27 2 0 28 21 1 0 4 29 1 1 30 5 1 0 31 1 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 10 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 14 1 0 40 16 1 0 41 17 1 0 42 18 1 0 43 19 1 0 44 20 1 0 45 22 1 0 46 23 1 0 47 26 1 0 48 26 1 0 49 26 1 0 50 27 1 0 51 28 1 0 M END > (455) 4C5_5ZO8_B_602 > (455) -985069.4712626535 $$$$ RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 2.8129 2.0516 -0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.4526 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.7786 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 1.9219 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 2.4750 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 0.5167 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 1.1096 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 -0.7405 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 2.3277 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.9764 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 3.4921 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.4613 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 1.6711 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 1.3644 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.5615 1.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 0.8681 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 1.7953 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -0.3667 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.4629 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -0.1046 0.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -1.3334 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -0.5261 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 -1.2055 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 -1.2381 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 1.0581 -0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 -1.9783 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 -1.4825 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 2.1807 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -2.0480 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 3.4280 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 -1.7363 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -3.4916 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -2.5428 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -2.0353 -1.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -3.4693 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.6808 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 0.4805 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 3.1633 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 1.6203 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 2.9909 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.2773 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 2.3567 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -2.4148 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 4.4456 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 0.6062 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 2.5437 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 1.8966 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.4955 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 -0.7916 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -1.8733 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.1286 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -2.8346 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -1.3233 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -1.6117 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1171 2.0630 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 4.3191 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -2.0256 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -1.2619 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -3.5837 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -3.8324 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 1 1 0 6 3 1 0 9 7 2 0 11 9 1 0 13 2 2 0 13 1 1 0 14 13 1 0 14 3 2 0 15 14 1 0 15 4 2 0 16 6 2 0 16 2 1 0 17 4 1 0 18 6 1 0 19 17 1 0 20 18 1 0 20 7 1 0 21 18 2 0 22 19 1 0 22 8 2 0 23 20 1 0 24 22 1 0 24 10 2 0 25 7 1 0 26 23 1 0 26 12 1 0 27 8 1 0 28 25 2 0 29 27 2 0 29 10 1 0 30 28 1 0 30 11 2 0 31 12 2 0 32 12 1 0 33 29 1 0 34 33 1 0 35 33 2 0 36 2 1 0 37 3 1 0 38 5 1 0 39 5 1 0 40 5 1 0 41 8 1 0 42 9 1 0 43 10 1 0 44 11 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 19 1 0 49 23 1 0 50 23 1 0 51 24 1 0 52 26 1 0 53 26 1 0 54 27 1 0 55 28 1 0 56 30 1 0 57 34 1 0 58 34 1 0 59 35 1 0 60 35 1 0 M CHG 2 32 -1 35 1 M END > (456) 4CC_4JN2_L_301 > (456) -990020.4593429795 $$$$ RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 2.8124 2.0525 0.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 1.4534 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 0.7768 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 1.9216 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 2.4775 2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 0.5159 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 1.1093 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -1.2391 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 2.3272 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -1.4814 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 3.4917 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -2.4613 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.6713 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 1.3632 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.5599 -1.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 0.8685 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 1.7958 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -0.3675 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 0.4633 -0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -0.1051 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -1.3343 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -0.5260 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -1.2061 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -0.7394 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 1.0581 0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 -1.9789 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -1.9774 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 2.1809 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.0478 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 3.4280 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -3.4915 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.7359 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -2.5421 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -3.4690 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -2.0339 1.7365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 1.6827 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 0.4777 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 2.9890 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 1.6242 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 3.1702 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -1.1305 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 2.3560 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.6097 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 4.4451 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 0.6073 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 1.8982 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 2.5440 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 0.4952 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -1.8737 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -0.7921 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 -0.2756 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -1.3242 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 -2.8355 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -2.4167 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 2.0634 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 4.3192 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -3.5833 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -3.8328 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -2.0245 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -1.2602 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 1 1 0 6 3 1 0 9 7 2 0 11 9 1 0 13 2 2 0 13 1 1 0 14 13 1 0 14 3 2 0 15 14 1 0 15 4 2 0 16 6 2 0 16 2 1 0 17 4 1 0 18 6 1 0 19 17 1 0 20 18 1 0 20 7 1 0 21 18 2 0 22 19 1 0 22 8 2 0 23 20 1 0 24 22 1 0 24 10 2 0 25 7 1 0 26 23 1 0 26 12 1 0 27 8 1 0 28 25 2 0 29 27 2 0 29 10 1 0 30 28 1 0 30 11 2 0 31 12 2 0 32 12 1 0 33 29 1 0 34 33 1 0 35 33 2 0 36 2 1 0 37 3 1 0 38 5 1 0 39 5 1 0 40 5 1 0 41 8 1 0 42 9 1 0 43 10 1 0 44 11 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 19 1 0 49 23 1 0 50 23 1 0 51 24 1 0 52 26 1 0 53 26 1 0 54 27 1 0 55 28 1 0 56 30 1 0 57 34 1 0 58 34 1 0 59 35 1 0 60 35 1 0 M CHG 2 32 -1 35 1 M END > (457) 4CC_4YHI_A_301 > (457) -990015.9713517681 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.0187 0.0075 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -1.4407 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -1.1953 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 0.3661 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -1.1666 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 1.0970 0.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -1.1142 -0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.0304 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 1.2251 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 1.2203 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -0.0035 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -0.0897 0.1065 P 0 0 1 0 0 5 0 0 0 0 0 0 -3.3370 1.1995 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -2.1411 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -2.0677 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 1.0976 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 1.9276 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -1.1453 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -1.9439 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 2.1583 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 2.1570 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 1.1405 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 2.1965 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 0.9754 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 3 1 0 8 5 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 7 2 0 11 6 1 0 11 1 1 0 12 8 1 0 12 4 1 1 12 2 2 0 13 12 1 0 14 3 1 0 15 5 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 9 1 0 21 10 1 0 22 13 1 0 23 13 1 0 24 13 1 0 M CHG 2 4 -1 7 1 M END > (458) 4CM_1TX7_A_247 > (458) -573087.7807966275 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 5.1261 1.5691 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 0.6106 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 0.9260 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -1.1284 0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -1.3551 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.1560 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 0.0575 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -1.0145 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -0.7491 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -1.6625 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 -0.6992 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 -0.9693 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 0.5739 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 1.7531 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 0.5714 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.6416 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.3663 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 1.4238 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 1.4197 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 2.5827 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -2.3485 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -2.0336 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 -2.3070 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -2.3064 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 2.3542 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 1.4258 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 2.3568 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 2.6601 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 2.1724 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 6 3 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 13 1 0 15 9 2 0 16 15 1 0 17 16 2 0 17 7 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 5 1 0 22 8 1 0 23 10 1 0 24 10 1 0 25 14 1 0 26 14 1 0 27 14 1 0 28 16 1 0 29 17 1 0 M END > (459) 4CN_4YAB_A_1103 > (459) -681541.0304312833 $$$$ RDKit 3D 54 55 0 0 0 0 0 0 0 0999 V2000 5.2443 1.0085 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 0.5038 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 -1.3297 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 0.7649 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -0.2360 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -0.1702 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -1.3392 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 -0.1543 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.0098 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 0.6007 0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3472 -0.5415 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8442 -0.1335 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4335 -1.0431 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -0.5906 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.6212 0.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 1.7266 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 2.8137 0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 0.4157 0.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6485 -0.9627 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -1.4280 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9497 -2.9550 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -3.5453 0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 -0.7567 -0.6519 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1535 -1.2247 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 0.7549 -0.4375 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5245 1.3743 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 1.2620 -0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3949 2.6140 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 1.9306 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -2.2495 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 1.7751 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 -1.2115 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -2.2620 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1583 1.9335 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.2494 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0703 -1.5678 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9217 0.1059 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4309 -0.4615 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1789 0.8911 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1586 -2.0803 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5186 -0.9712 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0688 -0.7509 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 2.5016 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 0.7056 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 -1.1849 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 -3.3624 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 -3.1969 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -3.0638 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 -0.9867 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 -0.6063 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2191 0.9920 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 2.3193 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 1.1451 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 2.9027 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 4 2 0 6 5 1 0 6 1 2 0 7 6 1 0 7 3 2 0 8 3 1 0 9 1 1 0 9 8 2 0 12 11 1 0 12 8 1 0 13 12 1 0 14 2 2 0 15 2 1 0 16 15 1 0 16 10 1 0 17 16 2 0 18 10 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 20 1 0 24 23 1 0 25 23 1 0 26 25 1 0 27 25 1 0 27 18 1 0 28 27 1 0 29 1 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 7 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 13 1 0 41 13 1 0 42 13 1 0 43 15 1 0 18 44 1 1 20 45 1 1 46 21 1 0 47 21 1 0 48 22 1 0 23 49 1 6 50 24 1 0 25 51 1 1 52 26 1 0 27 53 1 6 54 28 1 0 M END > (460) 4D1_4YI5_A_902 > (460) -863904.1018174768 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 4.7498 0.4257 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.3164 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -0.9063 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -1.8906 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -0.9404 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 0.1169 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 1.4357 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 2.5308 0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 0.0098 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -1.1557 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -1.2529 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -0.1750 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 -0.2680 -0.0405 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 0.9971 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.0868 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -0.1900 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 0.0943 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 1.4769 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -1.9268 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -1.9826 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.1457 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 1.8193 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 1.9942 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 3 0 9 6 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 9 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 10 1 0 21 11 1 0 22 14 1 0 23 15 1 0 M END > (461) 4D3_4YIL_A_404 > (461) -457770.6035153494 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 8.3432 -0.2929 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 0.3901 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 1.6917 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 2.0508 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 0.9506 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 0.7507 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -0.5176 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 -0.8447 -0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -0.0688 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 1.2368 -0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.9056 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 1.3209 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.0690 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -0.7480 -0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -0.7776 -0.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -2.2218 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -2.9594 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -2.6387 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -2.8855 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -0.1549 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 -0.4119 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 0.1819 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 1.0528 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 1.3160 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 2.0825 1.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 2.0241 2.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 1.2289 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 0.7280 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -1.5740 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -1.3970 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -0.1190 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2876 -0.7005 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5359 -1.1088 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 0.4291 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 3.0620 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 1.5521 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 -1.8119 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.9659 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 1.8862 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -2.4995 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -2.5174 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -4.0302 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -2.6983 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 -3.2776 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -1.5920 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -2.2122 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -1.0781 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 -0.0541 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4773 1.5067 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 2.6509 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 1.0361 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -2.5504 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -2.2147 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 15 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 24 2 0 28 20 1 0 29 7 2 0 30 29 1 0 31 30 2 0 31 5 1 0 31 2 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 4 1 0 36 6 1 0 37 8 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 25 1 0 51 27 1 0 52 29 1 0 53 30 1 0 M END > (462) 4DJ_4YJR_A_701 > (462) -857039.1311763941 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 3.9982 2.7791 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 2.0851 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4687 2.8035 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4126 1.9354 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 0.6793 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 0.7537 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 -0.4658 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -1.6649 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -2.8295 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -2.8215 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -1.6294 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -1.6771 -0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -0.6855 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 0.5822 -0.4937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.4747 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.1482 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -0.2204 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -1.1208 -0.5416 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -0.6799 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -2.0896 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -2.8214 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -2.7746 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -3.2643 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 0.1615 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 0.1870 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3052 0.9989 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 1.8160 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 1.7964 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 2.4409 1.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 2.1017 2.3248 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 1.2399 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 0.9838 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -0.4564 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 2.5042 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 2.5245 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.8504 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4647 2.1367 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 -1.6740 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -3.7553 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 -3.7350 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -2.5919 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 2.5000 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 1.8910 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -2.5406 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -2.1881 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 -3.8622 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -2.3820 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -3.4060 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -1.7436 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -2.6165 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 -0.4232 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0942 0.9792 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2910 2.4383 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 3.1035 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 0.8309 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 0.4472 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 2 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 19 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 1 0 30 29 1 0 31 30 2 0 32 31 1 0 32 28 2 0 32 24 1 0 33 11 2 0 33 7 1 0 34 1 1 0 35 1 1 0 36 1 1 0 37 4 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 12 1 0 42 15 1 0 43 16 1 0 44 20 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 22 1 0 49 22 1 0 50 23 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 29 1 0 55 31 1 0 56 33 1 0 M END > (463) 4DK_4YJQ_A_701 > (463) -918139.3075381977 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -4.4412 -2.1963 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 -1.1391 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -0.8805 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 -0.3126 -0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 1.0109 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 1.9611 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 3.2696 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 3.6494 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.6772 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 3.1322 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 2.4769 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 3.2303 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 2.6620 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.3129 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 0.5063 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -0.6971 -0.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.1074 -0.4257 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0299 -1.8613 0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -1.7073 -1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 0.5753 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 1.1112 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 1.3960 -0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -1.2104 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -2.0819 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -2.9773 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -3.0236 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -2.1364 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.9355 1.8882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -0.9735 2.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -0.5575 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -1.2431 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -1.9810 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -0.2173 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -1.4384 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -0.2204 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -1.8370 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 1.6972 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 4.0630 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 4.1272 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 4.2833 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 3.2632 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 0.1854 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 1.0745 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -0.5631 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 0.5197 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -2.0676 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -3.6342 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -3.6932 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -2.2813 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 0.2063 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 2 0 20 17 1 0 20 14 1 0 21 20 2 0 21 11 1 0 22 9 2 0 22 5 1 0 23 4 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 1 0 29 28 1 0 30 29 2 0 31 30 1 0 31 27 2 0 31 23 1 0 32 1 1 0 33 2 1 0 34 2 1 0 35 3 1 0 36 3 1 0 37 6 1 0 38 7 1 0 39 10 1 0 40 12 1 0 41 13 1 0 42 15 1 0 43 15 1 0 44 16 1 0 45 21 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 28 1 0 50 30 1 0 M END > (464) 4DL_4YJP_A_701 > (464) -1118043.6228155189 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 2.2121 -2.3324 0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -1.5448 1.2216 S 0 0 0 0 0 6 0 0 0 0 0 0 3.8744 -1.5396 2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 0.1213 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 1.0039 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 2.2347 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 2.5565 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 1.6478 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 0.3933 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 -0.7853 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -1.9965 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 3.1186 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 2.7590 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 1.4687 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 1.1216 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 2.1144 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 3.4200 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 3.7678 -0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -0.2100 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -1.1142 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -0.8942 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -1.9855 -2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -1.9192 -1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -0.7378 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 -1.6734 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -2.2325 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 -1.8889 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 -0.9616 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -0.3823 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 -0.4483 1.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 0.3929 2.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 0.4511 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 0.7538 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 3.5246 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 1.9084 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -0.6909 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -0.8659 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.3399 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 4.0909 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 1.8705 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 4.2440 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -2.1350 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -0.9568 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 0.0724 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -0.8794 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.8641 -3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -2.9748 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -2.1318 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -1.9786 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -2.9514 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7202 -2.3213 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 -0.6368 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 1.0668 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 11 2 1 0 12 6 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 15 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 19 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 28 1 0 31 30 1 0 32 31 2 0 32 29 1 0 33 5 1 0 34 7 1 0 35 8 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 17 1 0 42 20 1 0 43 20 1 0 44 21 1 0 45 21 1 0 46 22 1 0 47 22 1 0 48 23 1 0 49 25 1 0 50 26 1 0 51 27 1 0 52 30 1 0 53 32 1 0 M END > (465) 4DN_4YJS_A_701 > (465) -1142726.8862537057 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -4.2569 -0.5021 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -0.3606 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.8737 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 1.8400 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 0.9424 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.0947 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -1.4244 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -2.5266 0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 0.0490 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.2247 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 1.3491 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 0.3077 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -0.8666 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -1.0012 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -0.1793 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -1.5581 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 0.1029 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 1.9375 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 2.0319 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 2.2614 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 0.4093 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -1.6826 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 -1.9169 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 3 0 9 6 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 5 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 13 1 0 23 14 1 0 M END > (466) 4EG_4YNC_A_402 > (466) -395457.97593455744 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -5.1644 -0.3813 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 0.1100 0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0840 0.6620 -0.9072 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4100 1.9894 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.9523 0.9173 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -1.0013 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -1.5794 -0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 -0.4637 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -2.5641 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 -2.0318 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -1.6707 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -1.7323 -1.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -1.3583 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -1.7711 1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -1.2728 1.9092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -1.2134 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -0.8278 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -0.9175 -1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -0.4267 1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 1.9472 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.0031 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 2.0523 0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 2.0337 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 1.9436 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 1.9058 -1.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 -1.1554 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 0.8827 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 0.8418 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 2.7645 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 2.2861 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -1.7512 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.5758 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -0.1275 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.7863 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -2.9841 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -3.3518 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.3990 -2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -1.9225 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -1.0462 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -0.0589 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 0.0974 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 2.0181 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 2.0816 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 1.8981 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 1 0 8 3 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 10 2 0 15 14 1 0 16 15 1 0 16 11 1 0 17 16 2 0 18 17 1 0 18 13 2 0 19 17 1 0 20 5 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 2 27 1 1 3 28 1 6 29 4 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 19 1 0 41 19 1 0 42 21 1 0 43 23 1 0 44 24 1 0 M END > (467) 4EH_6AYT_B_301 > (467) -927854.4112058468 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -3.7265 0.6397 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -0.2271 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 0.2718 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 0.6942 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -0.0808 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.1192 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -2.6552 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -3.1296 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -3.6227 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -3.6404 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -3.1727 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -2.6879 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 -0.2938 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 0.1276 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 2.0153 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 2.5081 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.6468 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 2.1853 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 1.5374 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 2.3842 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 3.5251 -0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 3.4159 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 0.3335 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 1.9321 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -1.2839 1.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -1.2911 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.4026 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 0.2886 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -2.9523 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -1.5217 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -3.1062 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -3.9903 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 -4.0166 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -3.1842 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -2.3256 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 2.6843 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 3.5718 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 4.2129 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 2.5718 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -1.7197 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 14 13 3 0 14 1 1 0 15 1 1 0 16 15 2 0 17 16 1 0 17 3 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 18 2 0 23 19 1 0 23 5 2 0 24 20 1 0 24 4 2 0 25 6 1 0 25 5 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 6 1 0 30 6 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 15 1 0 37 16 1 0 38 22 1 0 39 24 1 0 40 25 1 0 M END > (468) 4EJ_4YMJ_B_901 > (468) -656145.1751448559 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -1.7425 -3.0468 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -2.8081 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 2.4732 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 2.1159 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 2.8890 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 3.8431 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 3.4624 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 1.7672 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 0.8698 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -0.5343 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -1.3717 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -2.7081 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -3.1735 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -2.2635 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -4.3108 0.0270 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -1.5062 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -0.4759 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -0.7278 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -2.0332 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.3697 -1.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6411 0.4488 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.4471 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.6930 -0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 1.2135 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 1.6046 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 2.9810 0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -0.9878 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -3.6246 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 2.9480 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 3.2576 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 4.8463 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 4.1635 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 1.5500 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -0.9688 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -3.3820 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -4.2095 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 -2.5722 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -1.2931 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.5343 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -2.2622 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 0.1846 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -0.5216 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8410 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 1.8976 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 0.9519 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 1 0 7 6 2 0 7 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 1 1 0 16 2 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 1 1 0 20 18 1 0 21 20 1 0 22 21 1 0 22 3 1 0 23 20 1 0 23 4 1 0 23 3 1 0 24 4 2 0 25 24 1 0 25 9 1 0 25 5 1 0 26 8 1 0 26 5 2 0 27 14 2 0 27 10 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 16 1 0 39 17 1 0 40 19 1 0 20 41 1 6 42 21 1 0 43 21 1 0 44 22 1 0 45 22 1 0 M END > (469) 4EK_4YNE_A_801 > (469) -743902.7155636107 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 3.5127 -0.5719 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.1755 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 1.5833 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 2.3783 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 2.2011 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 2.2623 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 2.5920 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -0.5071 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.6318 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -1.0821 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -1.5251 -0.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.3063 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -0.5135 2.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -0.9891 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -1.3352 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.3109 0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -1.7652 -1.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -1.8465 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -1.8398 -1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 2.5961 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -0.7179 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.0042 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 1.9350 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 1.7721 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 3.4329 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 2.0293 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 1.1516 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 2.7909 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 2.8203 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 1.1991 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 3.6556 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 2.3242 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 2.0462 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 0.0155 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 -1.5126 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 0.0667 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -0.3946 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 -1.4426 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 -0.6821 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -2.2099 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -1.7564 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 3.6658 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 2.0610 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 9 2 0 13 12 1 0 14 13 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 11 1 0 19 1 1 0 20 6 1 0 20 5 1 0 21 1 1 0 22 1 1 0 23 3 1 0 24 3 1 0 25 4 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 12 1 0 37 13 1 0 38 16 1 0 39 16 1 0 40 18 1 0 41 19 1 0 42 20 1 0 43 20 1 0 M END > (470) 4EZ_4YO8_A_301 > (470) -562835.7707700343 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 0.9109 -1.1535 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -2.5483 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -2.2435 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.4649 -1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -0.8714 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.4026 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 0.4414 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 2.0459 -0.6002 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 2.6832 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 1.7047 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -2.1575 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -1.8584 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.5491 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -0.3173 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 0.8702 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 0.7388 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 1.7822 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4796 1.3778 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6307 0.0323 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 -0.7691 -0.4188 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.9597 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 0.4625 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 0.1578 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -2.7286 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -1.7165 1.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.4332 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 0.3046 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 1.6267 2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 2.1984 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 1.4716 2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.1301 2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 -0.8472 2.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -1.9067 1.8633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.6878 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -1.6057 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -0.3915 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 3.7449 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 1.8922 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 -3.1727 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.6469 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.1542 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7954 2.7990 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2986 2.0546 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5328 -0.5459 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 1.4769 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 0.9406 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -3.0842 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 -3.5648 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -0.1376 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 2.2459 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 3.2431 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 1.9068 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 10 6 1 0 11 1 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 15 1 0 22 13 1 0 23 22 2 0 23 1 1 0 24 3 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 31 1 0 33 32 2 0 33 25 1 0 34 5 1 0 35 5 1 0 36 7 1 0 37 9 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 14 1 0 42 17 1 0 43 18 1 0 44 19 1 0 45 22 1 0 46 23 1 0 47 24 1 0 48 24 1 0 49 27 1 0 50 28 1 0 51 29 1 0 52 30 1 0 M CHG 2 20 1 21 -1 M END > (471) 4F4_4YOI_B_401 > (471) -1347670.057413625 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 -1.2212 -1.8090 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -1.2146 2.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -0.7364 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 0.8892 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 3.2552 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 3.2439 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 2.0631 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 3.6515 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 2.3048 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 1.3428 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 0.2960 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -0.5867 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -0.4466 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 0.5912 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 1.4768 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -1.3481 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 -2.0720 -1.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 2.0662 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 0.9139 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 4.2179 0.3644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 -0.3451 -0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -0.5260 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -1.7576 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -2.9009 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -2.7395 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -1.5279 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0164 -1.4070 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.9174 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 -2.2981 1.1200 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -0.8424 1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.1373 3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -0.2769 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 4.1570 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 2.0027 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 4.2309 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.1890 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -1.3906 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1766 0.6910 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 2.2771 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 0.3555 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -0.6793 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -1.5982 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 -1.9514 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.6124 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -3.6558 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -1.7064 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -2.3854 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -0.4590 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 7 6 2 0 7 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 16 3 0 18 9 1 0 18 5 1 0 19 18 1 0 19 4 2 0 20 8 1 0 20 5 2 0 21 4 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 21 1 0 27 26 1 0 28 27 2 0 28 1 1 0 29 1 1 0 30 27 1 0 30 3 2 0 31 2 1 0 32 3 1 0 33 6 1 0 34 7 1 0 35 8 1 0 36 11 1 0 37 12 1 0 38 14 1 0 39 15 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 25 1 0 45 25 1 0 26 46 1 6 47 28 1 0 48 30 1 0 M END > (472) 4F6_4YPS_A_801 > (472) -838974.2056351182 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1653 1.1799 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 -1.2018 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 1.1318 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -1.1279 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -1.1112 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 0.6335 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -0.0178 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -0.0540 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 0.0095 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 1.0608 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -0.6660 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.1374 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -2.1566 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 2.0423 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -2.0256 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -2.1593 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 1.2950 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 2.0131 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 7 2 2 0 7 1 1 0 8 7 1 0 8 5 2 0 9 4 2 0 9 3 1 0 10 8 1 0 10 6 1 0 11 6 2 0 11 5 1 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 10 1 0 M END > (473) 4F9_4YPY_A_301 > (473) -297218.6717807334 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6086 -0.3688 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -1.3771 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 0.8773 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.6007 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -1.1565 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 1.1180 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 0.0933 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 0.3175 0.4042 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.3011 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 1.0538 0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -2.3481 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 1.6674 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -1.6377 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 0.0521 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -1.9339 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 2.0802 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.9330 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -0.5289 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 1.3127 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 6 1 0 7 5 2 0 8 7 1 0 9 4 1 0 10 9 1 0 11 2 1 0 12 3 1 0 13 4 1 0 14 4 1 0 15 5 1 0 16 6 1 0 17 9 1 0 18 9 1 0 19 10 1 0 M END > (474) 4FA_1OWZ_A_409 > (474) -304753.5230861816 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0516 -1.2294 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -1.2318 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 1.1304 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.0199 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -0.0046 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 -0.0535 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 1.1449 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.0784 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 1.1144 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -1.0555 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -2.1419 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -2.1452 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 2.0981 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 0.9570 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -0.7540 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7505 1.1219 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 1.9184 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 1 1 0 5 2 1 0 6 4 1 0 7 5 2 0 7 3 1 0 8 5 1 0 9 6 1 0 10 6 2 0 11 1 1 0 12 2 1 0 13 3 1 0 14 8 1 0 15 8 1 0 16 9 1 0 17 9 1 0 M END > (475) 4FG_4YPX_A_301 > (475) -296621.56638971885 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1344 1.1875 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -1.2022 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.1405 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -1.1247 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 0.7303 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -0.6365 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 -0.0146 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.0199 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 0.0130 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 1.1201 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -1.0809 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 2.1188 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -2.1692 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 2.0484 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 -2.0231 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 1.4508 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.3028 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -2.0445 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 6 5 2 0 7 2 2 0 7 1 1 0 8 7 1 0 9 4 2 0 9 3 1 0 10 8 2 0 10 5 1 0 11 8 1 0 11 6 1 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 11 1 0 M END > (476) 4FL_4YPZ_A_301 > (476) -297220.12592213944 $$$$ RDKit 3D 63 66 0 0 0 0 0 0 0 0999 V2000 -2.5610 -0.2584 0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 1.0646 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 1.4480 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 1.9512 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 2.0958 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 1.7114 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 1.8126 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 0.6099 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 -0.8290 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 0.6383 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -2.0461 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -2.7600 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -2.8916 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -1.1833 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 1.1987 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -1.5857 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -1.4411 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -2.3006 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.6263 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -0.7179 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -0.6884 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 0.7695 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -0.0487 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 1.8315 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -0.4257 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 2.1680 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 0.5954 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -2.2934 -1.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 2.1957 -0.2189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 1.5934 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 -0.3417 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -1.6093 -2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -0.3708 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.3618 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 2.2428 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 2.5171 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 1.4321 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 0.6673 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 -1.7898 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -0.0404 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 0.7249 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 1.4645 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -2.0072 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -3.2057 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -3.4310 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -0.6339 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 0.9194 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -1.5384 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 -0.7918 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 -1.5142 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -0.7409 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -0.8797 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -0.4295 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 0.6719 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 2.5618 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 1.5459 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 2.3040 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -1.2515 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 0.0260 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -0.8240 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 2.4300 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 2.9203 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 2.1101 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 12 11 1 0 13 12 2 0 15 6 2 0 15 2 1 0 16 14 2 0 17 16 1 0 17 11 2 0 18 16 1 0 18 13 1 0 19 17 1 0 19 1 1 0 20 9 1 0 20 8 1 0 21 9 1 0 21 10 1 0 22 10 1 0 22 8 1 0 22 1 1 0 26 22 1 0 27 25 1 0 27 24 1 0 27 23 1 0 27 2 1 0 28 18 2 0 29 26 1 0 29 7 1 0 30 7 2 0 31 19 2 0 32 28 1 0 32 14 1 0 33 1 1 0 34 3 1 0 35 4 1 0 36 5 1 0 37 8 1 0 38 8 1 0 39 9 1 0 40 9 1 0 41 10 1 0 42 10 1 0 43 11 1 0 44 12 1 0 45 13 1 0 46 14 1 0 47 15 1 0 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 23 1 0 53 23 1 0 54 23 1 0 55 24 1 0 56 24 1 0 57 24 1 0 58 25 1 0 59 25 1 0 60 25 1 0 61 26 1 0 62 26 1 0 63 29 1 0 M END > (477) 4FN_4YQ1_A_301 > (477) -878736.1777992705 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.5829 0.7485 0.5311 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 0.2610 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 0.6754 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 0.1704 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -0.7369 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -1.2548 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.5316 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.9512 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 1.6268 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 0.9721 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -0.4156 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -1.1654 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 -1.1343 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -0.6416 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 1.3788 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 0.4864 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -2.3226 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -1.1221 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3336 -0.6183 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 1.0514 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4454 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 2.6777 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 1.5831 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 1.4662 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 -0.8462 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -0.5224 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -2.2154 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 -1.1087 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -1.8432 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.9469 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 5 1 0 14 13 2 0 14 2 1 0 15 3 1 0 16 4 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 14 1 0 M END > (478) 4FP_2OHN_A_405 > (478) -390268.8404524034 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.7716 -0.2537 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 0.8021 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -0.0802 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -0.7134 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -0.0780 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.6512 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -1.3455 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4066 0.4491 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4122 -1.3759 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 0.2399 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 2.0920 0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.2271 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 1.0381 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 -1.0857 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.7045 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.0563 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -1.4529 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.8279 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.7261 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -0.2155 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -1.3708 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -2.4167 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 0.5821 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 2.7693 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 2.3710 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -2.0621 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 1.6042 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 4 1 0 7 6 1 0 7 4 1 0 8 6 1 0 8 5 1 0 9 1 2 0 10 2 2 0 11 2 1 0 12 7 1 0 12 3 1 0 13 3 2 0 14 10 1 0 14 9 1 0 15 8 1 0 16 4 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 7 22 1 6 8 23 1 6 24 11 1 0 25 11 1 0 26 12 1 0 27 15 1 0 M END > (479) 4FV_4YQ8_A_301 > (479) -475164.12508969527 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.6785 -2.6235 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -2.0234 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 1.3033 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -1.8530 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -0.6600 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.6991 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -0.6346 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 0.1092 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.4931 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 0.1131 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.8811 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 -0.2931 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 2.1248 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 0.3582 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -0.2720 1.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -1.1904 0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 1.2736 1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 0.1418 -1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 1.4682 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -3.6842 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 -2.6120 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 1.8876 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -2.3083 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.2137 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 2.6148 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.5954 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 1.7258 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 2.0567 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 3.1692 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 0.9541 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -0.2747 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -1.4573 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -1.4703 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 2.0125 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 2 1 0 6 3 2 0 8 7 2 0 8 3 1 0 9 4 2 0 10 9 1 0 10 5 2 0 11 6 1 0 12 8 1 0 14 9 1 0 15 11 2 0 15 7 1 0 16 12 1 0 17 14 1 0 17 11 1 0 18 12 2 0 19 13 1 0 19 10 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 13 1 0 28 13 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 16 1 0 33 16 1 0 34 17 1 0 M END > (480) 4FX_4YQ6_A_301 > (480) -538304.92339315 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -4.3953 0.9506 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.7278 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 1.8648 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 -0.4054 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 1.5302 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 0.0390 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 0.1204 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 0.0027 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 1.3989 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -0.8986 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 1.5946 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.8673 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -3.1834 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -2.6958 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 2.3504 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 0.8802 -0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.1818 -1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 2.4226 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -2.2473 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -1.2887 1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3531 1.2999 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 0.6337 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 2.9243 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 -1.0777 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 2.1039 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -0.2747 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -0.4471 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -3.0966 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 -4.1970 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 -3.0292 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -3.7816 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -2.3932 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.2951 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 3.3566 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 2.0053 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 -1.7305 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -0.7317 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 2.8056 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 2 2 0 8 7 2 0 8 2 1 0 9 6 2 0 9 3 1 0 10 6 1 0 10 4 2 0 11 5 1 0 12 8 1 0 15 9 1 0 16 11 2 0 16 7 1 0 17 12 1 0 18 15 1 0 18 11 1 0 19 14 1 0 19 13 1 0 19 10 1 0 20 12 2 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 13 1 0 29 13 1 0 30 13 1 0 31 14 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 17 1 0 37 17 1 0 38 18 1 0 M END > (481) 4G0_4YQ5_A_301 > (481) -550513.0879437075 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 2.3592 2.6911 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -2.8546 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 2.5485 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -2.2934 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 2.0832 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -2.6443 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 1.1880 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.6123 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -1.2937 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.7826 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.5023 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 1.3283 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -1.8543 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.5294 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.8017 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5445 -0.9263 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 0.0540 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 -0.4999 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 0.1021 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 0.0562 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 0.6723 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.4651 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -1.5106 -1.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -0.8209 0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 1.8710 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 1.0524 2.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -0.2607 -1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -0.7555 -2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 3.2825 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 -3.4615 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 3.0514 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -2.5207 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 2.1929 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -3.0587 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 0.6053 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -0.0358 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 -1.9423 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 -0.8877 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 1.0350 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -0.2669 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 -1.3251 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.2870 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.9765 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -0.7815 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 0.2003 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -0.0888 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 1.4043 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 1.4455 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 2.2005 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -1.0802 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 1.9943 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 5 1 1 0 6 2 2 0 9 8 2 0 10 7 2 0 10 3 1 0 11 9 1 0 11 4 2 0 12 7 1 0 12 5 2 0 13 9 1 0 13 6 1 0 14 10 1 0 15 11 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 19 1 0 20 18 1 0 21 12 1 0 22 20 1 0 23 13 2 0 24 20 1 0 24 15 1 0 25 22 1 0 25 14 1 0 26 14 2 0 27 15 2 0 28 23 1 0 28 8 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 7 1 0 36 8 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 21 1 0 46 21 1 0 47 21 1 0 48 22 1 0 49 22 1 0 50 24 1 0 51 25 1 0 M END > (482) 4G1_4YQ3_A_301 > (482) -779986.6099034908 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.7839 -0.1615 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -0.7278 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -1.1161 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4182 1.1669 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -1.3760 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 0.5962 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 0.0567 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 0.0009 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -0.7396 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 1.5514 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -1.2806 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.6972 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -1.7571 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -0.5530 -0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 0.9875 -1.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -1.9649 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 1.0014 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 2.8665 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7812 -0.4577 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -0.7605 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -2.1534 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 1.9213 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -1.9496 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.8855 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 0.6462 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -1.4076 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 -2.7161 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 1.4182 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 0.6230 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -2.3584 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 2.9931 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 2 2 0 8 7 2 0 8 2 1 0 9 6 2 0 9 3 1 0 10 6 1 0 10 4 2 0 11 5 1 0 12 8 1 0 13 9 1 0 14 11 2 0 14 7 1 0 15 12 1 0 16 13 1 0 16 11 1 0 17 12 2 0 18 10 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 13 1 0 27 13 1 0 28 15 1 0 29 15 1 0 30 16 1 0 31 18 1 0 M END > (483) 4G3_4YQ4_A_301 > (483) -513628.8780844684 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 5.1184 -0.9509 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.4269 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.4698 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -1.5800 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 1.1535 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 0.2187 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -0.9601 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -0.1416 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -0.8682 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.5288 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -0.6452 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 0.1614 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 1.1637 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 2.6315 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -1.6289 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -1.2094 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -0.7484 -1.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -0.9542 1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 1.2681 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 1.1604 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -1.5301 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 0.9389 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 1.1332 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -2.6545 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 2.2265 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 0.6719 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -1.4289 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 1.7725 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 0.1318 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 1.5137 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 2.9490 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 2.6756 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 3.3374 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -2.6153 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -1.7920 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -0.5946 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 -1.6361 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -0.4310 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 2 1 0 6 3 2 0 8 7 2 0 8 3 1 0 9 4 2 0 10 9 1 0 10 5 2 0 11 6 1 0 12 8 1 0 15 9 1 0 16 11 2 0 16 7 1 0 17 12 1 0 18 15 1 0 18 11 1 0 19 14 1 0 19 13 1 0 19 10 1 0 20 12 2 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 13 1 0 29 13 1 0 30 13 1 0 31 14 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 17 1 0 37 17 1 0 38 18 1 0 M END > (484) 4G4_4YQ7_A_301 > (484) -550511.3164469929 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.2256 -1.0260 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.0419 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -3.2139 0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.5390 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -2.2854 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 -1.5291 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.2871 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -0.2200 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 0.9365 -0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 2.0244 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 2.0239 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 0.8318 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -1.1814 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -2.3030 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -1.8075 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.4909 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.0999 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 -2.5943 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 1.2594 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 2.1688 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 3.5171 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 3.9699 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 3.0687 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 1.7170 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -0.0838 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -3.3468 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 2.9435 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 2.9446 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 0.7177 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -3.3192 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -1.9195 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -3.1976 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -3.2655 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 1.7965 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 4.2189 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 5.0239 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 3.4186 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 1.0305 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 4 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 1 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 1 0 18 15 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 1 1 0 26 5 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 14 1 0 31 18 1 0 32 18 1 0 33 18 1 0 34 20 1 0 35 21 1 0 36 22 1 0 37 23 1 0 38 24 1 0 M END > (485) 4GD_4YO6_B_501 > (485) -665601.8205557754 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.8123 -0.1695 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 1.1850 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 -1.2163 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.9368 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 1.7519 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 -1.8226 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.4730 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -0.0243 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 -0.3844 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 0.9798 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -1.2325 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 0.5977 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -1.2649 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.1035 -0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 1.9223 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -1.8122 -0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -0.0336 0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 1.6119 -0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 -0.6214 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 1.8000 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -1.6310 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -1.9910 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 2.8039 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.7350 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 1.3680 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -0.7102 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -2.1051 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 2.3833 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 2.4847 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -2.5733 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.9751 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 2 1 0 6 3 2 0 8 7 2 0 8 3 1 0 9 4 2 0 10 9 1 0 10 5 2 0 11 6 1 0 12 8 1 0 13 9 1 0 14 11 2 0 14 7 1 0 15 12 1 0 16 13 1 0 16 11 1 0 17 12 2 0 18 10 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 13 1 0 27 13 1 0 28 15 1 0 29 15 1 0 30 16 1 0 31 18 1 0 M END > (486) 4GM_4YQB_A_301 > (486) -513624.56879223714 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.7300 1.4824 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.2505 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -0.8787 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 0.5059 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 0.0642 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 0.4212 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -0.2841 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -0.2093 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.3480 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.3739 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 1.6340 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -0.7310 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -2.1238 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 1.1786 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.6823 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 -1.0367 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 2.4179 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 0.2800 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6801 1.4919 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 0.2385 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3565 -1.2918 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 -1.1885 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 0.3942 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 0.5436 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -1.2148 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -1.2975 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -2.8945 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -2.2304 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 1.0540 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 2.1058 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 1.6386 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 2 1 0 7 6 1 0 8 6 1 0 9 7 1 0 10 9 1 0 10 8 1 0 11 4 2 0 11 1 1 0 12 4 1 0 12 3 2 0 13 3 1 0 14 5 1 0 15 10 1 0 15 4 1 0 16 5 2 0 17 1 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 31 15 1 0 M END > (487) 4GT_4YQJ_A_301 > (487) -464145.6736347657 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.5420 0.1776 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 1.4661 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 0.8781 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.3253 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -1.6469 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -2.0615 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -2.3583 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -1.7849 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -2.2144 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 0.8522 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 0.5095 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 1.2975 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 1.8669 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 1.2328 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 0.7484 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -1.5226 1.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 0.7109 -1.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.0791 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 0.4771 1.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 1.5134 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7813 0.3048 -1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 0.3461 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 1.7938 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -1.8296 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 -1.7124 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -2.1619 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -2.6904 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -1.6492 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -2.4302 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 2.7891 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 2.0650 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 0.4212 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 2.1281 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 1.1842 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 0.0101 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 0.9131 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 0.4099 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 5 2 0 7 6 1 0 9 8 1 0 9 7 2 0 11 10 1 0 11 1 2 0 12 10 1 0 12 2 1 0 13 2 1 0 14 3 1 0 14 2 1 0 15 13 1 0 16 8 2 0 16 5 1 0 17 10 2 0 18 15 1 0 18 4 1 0 18 3 1 0 19 11 1 0 20 12 2 0 21 17 1 0 21 1 1 0 22 3 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 19 1 0 37 19 1 0 M END > (488) 4GX_4YQI_A_301 > (488) -617836.2361010846 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 3.6797 1.3747 1.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 -0.7748 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -0.0996 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 0.7345 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 0.8510 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 -1.1108 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 -0.2609 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.2308 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -1.6820 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -1.2724 -0.7706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 1.7808 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.2403 -1.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -0.0299 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -0.2439 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 -0.4740 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 0.6065 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 1.9806 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 1.4707 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 1.0489 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 1.8025 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -1.2407 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 -2.0996 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 0.2148 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -1.2289 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.6538 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -1.0049 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -0.7175 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 0.7262 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 0.4885 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4317 -1.1111 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 1.5925 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 0.7416 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 8 3 1 0 8 2 2 0 8 1 1 0 9 2 1 0 10 9 1 0 10 3 2 0 11 4 2 0 12 5 1 0 12 4 1 0 13 5 1 0 14 13 1 0 14 6 1 0 15 7 1 0 15 6 1 0 16 13 1 0 16 7 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 16 1 0 M END > (489) 4GY_4YQG_A_301 > (489) -477304.6641870797 $$$$ RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 3.4267 -1.3727 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -1.5586 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 1.8599 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -1.3728 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 1.7866 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -1.7151 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.3105 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -1.7266 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 1.6271 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -1.5446 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 1.4780 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -2.0165 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 1.6935 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5613 0.4045 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -0.2952 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 0.4076 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 0.3861 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 1.0698 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 0.4275 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -1.5127 2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.9689 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 1.3315 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -1.7517 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.2303 0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 1.7655 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 1.4049 -0.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -1.4801 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -2.7253 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 1.7096 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -1.2454 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -1.5868 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 2.1266 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 -1.2494 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 1.9711 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -1.8733 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 1.1186 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7685 1.4342 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 -0.0970 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6325 -1.3448 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 -0.2623 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3024 0.9517 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -0.6165 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -0.1122 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 1.4151 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 2.1226 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 1.0272 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -0.4784 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -1.9319 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -2.0657 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -0.8819 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -1.5805 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 0.9626 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 2.3409 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 -2.8154 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -1.5804 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 1.7349 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 1.5413 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 1.6869 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -0.7133 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 3 2 0 8 6 2 0 8 2 1 0 9 7 2 0 9 3 1 0 10 6 1 0 10 4 2 0 11 5 1 0 12 8 1 0 13 9 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 18 1 0 19 17 1 0 20 10 1 0 21 19 1 0 22 19 1 0 23 21 1 0 24 11 2 0 24 7 1 0 25 13 1 0 26 22 1 0 26 11 1 0 27 23 1 0 27 12 1 0 28 12 2 0 29 13 2 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 7 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 17 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 23 1 0 55 23 1 0 56 25 1 0 57 25 1 0 58 26 1 0 59 27 1 0 M END > (490) 4GZ_4YQD_A_301 > (490) -793751.5741726537 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.8910 -1.1557 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.5874 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.6485 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -0.0790 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -1.1320 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 -0.1148 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.1441 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 1.1825 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 0.2234 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -2.3682 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -1.6800 0.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2736 -1.0262 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1195 -0.8506 -0.8359 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6746 0.7415 -0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.3432 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 2.1711 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -0.8975 0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 1.2284 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 0.5732 1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -0.0108 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3342 -0.4981 -1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3843 0.5733 -0.1903 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4364 -1.5784 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -0.5589 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.6702 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.3350 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 -2.4472 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -3.2264 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 -2.0792 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.1552 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 3.0543 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 2.5564 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 2.8124 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 2.4217 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -1.6676 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 5 2 2 0 5 1 1 0 6 4 2 0 6 3 1 0 8 7 1 0 9 7 1 0 11 10 1 0 11 5 1 0 12 11 1 0 12 10 1 0 13 7 2 0 14 8 2 0 15 8 1 0 17 12 1 0 17 9 1 0 18 9 2 0 21 14 1 0 21 13 1 0 22 16 1 0 22 6 1 0 22 20 2 0 22 19 2 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 10 1 0 28 10 1 0 11 29 1 6 12 30 1 1 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 35 17 1 0 M END > (491) 4H4_4YQL_A_301 > (491) -902757.3054947266 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.7476 -0.4668 -0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 0.8616 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -0.9884 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -0.8496 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 0.1373 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -0.2436 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 0.8674 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -1.4253 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.2847 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 0.7554 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.4404 -0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 0.3393 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -1.4941 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -2.0160 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 1.8802 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -1.0182 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -1.6829 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 0.8510 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 1.5655 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -2.4034 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -1.4626 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 2.2732 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 1.3441 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 1.7320 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 0.0404 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 0.8231 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 -2.2074 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -1.6474 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 4 1 0 6 5 1 0 6 2 2 0 7 1 1 0 8 3 1 0 8 1 1 0 9 7 1 0 11 5 2 0 12 10 1 0 12 9 1 0 12 3 1 0 13 6 1 0 14 4 2 0 15 11 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 10 1 0 27 13 1 0 28 13 1 0 M END > (492) 4HQ_4YQR_A_301 > (492) -462674.7168179818 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -6.6241 0.5163 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 0.1373 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 1.1102 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 -2.7544 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.3674 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.3683 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 -1.5239 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 2.8228 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 2.4570 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -1.6030 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -2.6312 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -4.0527 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 -2.8145 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -2.4630 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -1.0939 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -0.4204 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 0.9442 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 1.8701 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 3.2229 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 3.6737 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 2.7549 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 1.4004 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -0.5853 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -1.6932 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 0.8181 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 1.8531 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3887 -0.2457 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 -0.9015 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 0.5357 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 3.8692 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 3.2180 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -3.5548 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -4.1201 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -4.8213 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -1.0260 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 1.5066 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 3.9343 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 4.7321 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 3.0953 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 0.6854 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 1.6308 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 2.1391 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 2 0 7 6 1 0 9 8 1 0 9 3 2 0 10 5 1 0 10 4 2 0 11 7 2 0 11 4 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 15 2 0 24 23 1 0 24 13 1 0 24 10 1 0 25 6 1 0 25 3 1 0 26 8 2 0 26 1 1 0 27 1 1 0 28 2 1 0 29 5 1 0 30 8 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 16 1 0 36 18 1 0 37 19 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 25 1 0 42 26 1 0 M END > (493) 4HW_4YTC_A_4000 > (493) -711848.7111865287 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3596 -1.3988 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.6893 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.9799 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -0.7113 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 0.1710 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 0.3747 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -0.5332 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 0.9069 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.4154 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.8019 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 1.0666 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.9765 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 -1.1249 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -1.2720 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -2.4811 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -0.9581 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -0.9825 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 2.4840 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 2.9963 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -1.7256 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 1.5549 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 5 1 0 6 4 2 0 6 2 1 0 8 3 1 0 9 8 2 0 9 4 1 0 10 8 1 0 10 7 1 0 11 5 2 0 12 7 2 0 13 5 1 0 13 1 1 0 14 9 1 0 14 7 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 4 1 0 21 10 1 0 M END > (494) 4I8_5MPZ_A_1201 > (494) -441356.71391626657 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -4.2579 0.2884 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -1.0141 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 0.4446 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 1.3606 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 0.3067 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 0.8269 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -0.1077 0.2276 S 0 0 0 0 0 6 0 0 0 0 0 0 2.8052 -1.4919 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 0.4321 -1.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 0.0455 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -0.8804 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 1.2339 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -1.1089 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3113 0.4970 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 1.0239 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.9284 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 1.4298 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 -0.3115 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 2.2852 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.2629 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -0.2924 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 -1.7043 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 2.0319 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 -1.1910 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 -1.8574 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.3266 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 1 0 5 3 1 0 7 6 2 0 8 7 2 0 9 7 1 0 10 7 1 0 10 2 2 0 11 5 2 0 11 2 1 0 12 10 1 0 12 4 2 0 13 1 1 0 14 1 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 3 1 0 19 4 1 0 20 9 1 0 21 9 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 13 1 0 26 13 1 0 M END > (495) 4JE_4YXU_A_304 > (495) -599032.954814085 $$$$ RDKit 3D 39 43 0 0 0 0 0 0 0 0999 V2000 6.7415 0.3548 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 0.0150 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -0.4072 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 0.5369 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.7698 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -2.1828 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -1.2440 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.1165 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 -1.6565 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -0.8971 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -1.2726 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -2.4209 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -3.1904 -0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -2.8214 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 -0.7233 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 -1.4670 0.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -2.5044 -0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 0.5288 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 1.4884 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.1572 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.8419 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 1.5181 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 2.0805 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 2.7343 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 2.9112 1.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 3.2746 -0.9558 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 2.9373 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 1.5897 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -2.4933 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -3.2384 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 0.8343 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 -3.4313 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 0.2945 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 0.9507 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 2.1494 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 0.8575 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 1.8644 -3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 3.5073 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 3.3760 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 4 1 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 14 9 1 0 15 11 1 0 16 15 2 0 17 16 1 0 17 12 2 0 18 15 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 22 2 0 24 21 2 0 25 24 1 0 25 20 1 0 26 24 1 0 27 26 2 0 27 23 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 14 1 0 33 18 1 0 34 18 1 0 35 20 1 0 36 22 1 0 37 23 1 0 38 25 1 0 39 27 1 0 M END > (496) 4K0_4AOI_A_2345 > (496) -734204.1858043508 $$$$ RDKit 3D 31 30 0 0 0 0 0 0 0 0999 V2000 0.4812 1.4764 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 0.8746 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 0.3101 -1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 0.6313 0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1641 1.6949 0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -0.6804 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -1.8013 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -2.0128 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -1.3498 0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -0.7706 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -0.6350 -1.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -0.4300 0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.4816 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 0.4929 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 1.8456 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 0.4764 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 2.5019 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.9887 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 0.0560 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -0.4625 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.9202 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -2.4164 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -2.7511 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -0.8925 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -0.2746 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 0.2732 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -0.3104 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -1.4761 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 1.9459 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 2.4066 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0705 2.2211 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 4 16 1 6 17 5 1 0 18 5 1 0 19 3 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 11 1 0 26 13 1 0 27 13 1 0 28 13 1 0 29 15 1 0 30 15 1 0 31 15 1 0 M END > (497) 4KJ_4FVZ_B_803 > (497) -476662.2495564451 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.1613 -1.5841 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -0.8457 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3364 -1.1670 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 -0.0266 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 0.6732 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 1.2636 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 0.2482 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.5313 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -0.4859 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 -0.2387 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -1.2623 0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -2.6252 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -1.0682 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 -2.0080 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 0.2943 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 1.3341 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 2.7215 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 1.0857 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.1001 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 1.8398 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -1.5658 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -1.9918 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 0.6855 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 -0.4161 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 1.4741 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -0.0422 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 2.0381 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 1.7304 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -1.4827 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -2.7451 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 -3.2578 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -2.9134 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 0.4305 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 3.1140 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.7219 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 3.3864 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 3.1136 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 2.6452 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 18 16 1 0 18 10 2 0 19 18 1 0 20 19 2 0 20 8 1 0 21 3 1 0 22 3 1 0 23 4 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 9 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 15 1 0 34 17 1 0 35 17 1 0 36 17 1 0 37 19 1 0 38 20 1 0 M END > (498) 4L2_4Z6H_A_201 > (498) -552929.5411933219 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 0.9889 -0.3573 -2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -0.2655 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -0.9425 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -0.8398 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -1.3591 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -0.9228 1.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -0.1242 1.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -0.0322 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 0.6649 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 0.5302 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 1.2799 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 2.6542 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 3.3861 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 2.7460 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.3408 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 0.5842 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 1.1364 0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.8181 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -1.4130 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -0.7562 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.5967 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 -1.7270 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -3.0278 0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 -1.3330 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -0.9864 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 0.6263 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -0.7930 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -1.5467 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 -2.0202 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 0.3111 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 1.2788 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 3.1788 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 4.4654 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 3.3254 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 0.4894 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 2.1307 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -3.7328 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 -3.2657 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 4 2 0 9 8 1 0 10 9 2 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 15 1 0 21 11 1 0 22 18 1 0 23 22 1 0 24 22 2 0 25 1 1 0 26 1 1 0 27 1 1 0 28 3 1 0 29 5 1 0 30 7 1 0 31 9 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 17 1 0 36 17 1 0 37 23 1 0 38 23 1 0 M END > (499) 4L6_4Z3V_A_705 > (499) -665620.2413470242 $$$$ RDKit 3D 57 59 0 0 0 0 0 0 0 0999 V2000 0.6972 4.6023 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 3.5106 0.5891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3136 2.3297 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 1.7960 -0.7767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 0.5027 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7453 -0.1284 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -1.4366 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -2.1786 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -1.9088 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4088 -0.3675 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -0.2015 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 0.6222 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 0.6785 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 -0.0925 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 1.4616 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -2.0271 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -2.6555 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -1.9053 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -0.5958 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 2.4828 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -1.4920 0.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.0354 0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -2.3498 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 -0.9692 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -0.9121 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 2.8169 0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.2557 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 2.3429 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 0.0123 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.7117 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.4790 -2.1493 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -2.7259 2.4349 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 4.1893 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 5.0974 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 5.3358 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 3.9682 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 1.9111 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.6466 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -0.2709 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 0.5712 -2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -1.7992 -3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -3.1041 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -2.8688 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -0.2181 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 1.2252 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4919 1.3225 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 -0.0547 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 1.7888 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 1.6162 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -3.6789 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 -0.0396 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 -3.3267 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -1.8758 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -2.4822 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -1.5045 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 2.4985 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -0.2681 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 5 1 0 12 11 2 0 13 12 1 0 14 13 2 0 17 16 2 0 18 17 1 0 19 18 2 0 20 4 1 0 20 3 2 0 20 2 1 0 21 10 1 0 21 9 1 0 22 10 2 0 23 21 1 0 24 11 1 0 24 9 1 0 25 14 1 0 25 24 2 0 26 2 1 0 27 26 1 0 27 15 1 0 28 27 2 0 29 19 1 0 29 15 1 0 30 29 2 0 30 16 1 0 31 18 1 0 32 16 1 0 33 1 1 0 34 1 1 0 35 1 1 0 2 36 1 1 37 4 1 0 5 38 1 1 39 6 1 0 40 6 1 0 41 7 1 0 42 8 1 0 9 43 1 1 44 11 1 0 45 12 1 0 46 13 1 0 47 14 1 0 48 15 1 0 49 15 1 0 50 17 1 0 51 19 1 0 52 23 1 0 53 23 1 0 54 23 1 0 55 25 1 0 56 26 1 0 57 30 1 0 M END > (500) 4L9_4Z7M_B_302 > (500) -954008.5132354134 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -1.2461 -2.9208 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -3.5733 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -2.1146 1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -3.4008 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -1.9428 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -0.2114 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 0.0043 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 -1.6126 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 1.8927 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -3.0082 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.5672 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.7305 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 1.1573 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 2.0873 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -1.2333 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 2.4621 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 0.0825 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 2.5113 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 1.2709 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -0.6461 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 1.5722 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9052 0.9099 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 3.9386 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -3.4609 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 0.1271 -0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -2.3952 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 1.2790 -0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.5372 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.2076 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -1.7067 -0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6123 -0.4456 -0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 3.7598 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 3.2163 0.9050 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -3.0443 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -4.2130 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -1.6234 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -3.9042 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -1.3284 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -1.1183 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -0.7321 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -0.9625 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 2.6572 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 -3.6930 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 3.3764 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 1.8091 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 2.4808 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 1.3428 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 0.9452 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 3.5559 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3996 3.4537 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 5.0170 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 7 6 2 0 10 8 1 0 11 5 1 0 11 4 2 0 12 9 2 0 12 6 1 0 13 7 1 0 14 13 2 0 14 9 1 0 15 8 2 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 1 0 22 21 1 0 24 10 2 0 25 17 2 0 26 24 1 0 26 15 1 0 26 11 1 0 27 25 1 0 27 16 1 0 27 13 1 0 28 21 1 0 28 20 1 0 28 12 1 0 29 19 2 0 30 20 2 0 31 22 1 0 31 20 1 0 32 23 1 0 32 18 1 0 33 14 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 8 1 0 42 9 1 0 43 10 1 0 44 16 1 0 45 21 1 0 46 21 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 51 23 1 0 M END > (501) 4LK_5AXP_B_1003 > (501) -980679.5460968666 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.0355 0.1523 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -0.4666 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 0.3740 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 1.5747 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -0.3416 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -1.7283 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -2.4044 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -1.7219 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -0.3357 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 0.3778 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 1.7579 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 1.8377 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 0.5830 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -0.6532 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.7761 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 0.7811 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -2.2925 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -3.4840 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -2.2484 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 2.5684 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 2.7055 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 0.3711 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 9 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 11 1 0 21 12 1 0 22 13 1 0 M END > (502) 4ME_4B35_A_1351 > (502) -371555.3952486647 $$$$ RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -1.8281 -0.5568 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 0.7590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 0.9736 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -1.4207 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -1.6332 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -0.7690 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 1.7658 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 0.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 1.2680 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -0.8518 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 1.9717 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -2.2449 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -2.6292 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 0.0875 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 2.6208 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 2 1 0 9 4 1 0 10 9 2 0 11 9 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 M CHG 2 9 1 11 -1 M END > (503) 4NC_5CHR_B_202 > (503) -368728.3221218824 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.8744 -0.3817 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 2.3110 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 1.7273 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 0.3762 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 1.5583 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 0.1903 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -1.4260 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -0.1973 -0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5673 -0.4691 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -0.7849 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -2.0231 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -2.0941 0.3548 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 0.8923 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.6914 1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 2.1151 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 3.3697 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 2.3389 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -0.0887 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 2.0211 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 2.7801 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 -1.2689 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.7298 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 0.1693 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -1.3176 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 0.4059 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.9307 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 4 1 2 0 5 2 1 0 6 5 2 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 6 1 0 11 10 2 0 12 11 1 0 12 1 1 0 13 8 1 0 14 13 2 0 15 13 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 15 1 0 21 7 1 0 22 7 1 0 8 23 1 6 24 9 1 0 25 9 1 0 26 11 1 0 M END > (504) 4OG_4ZIB_A_512 > (504) -646161.5248824606 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 2.8487 -1.7176 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -3.9662 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 1.9516 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -3.0155 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -1.2801 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.1550 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -3.5284 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 0.0721 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 0.7342 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -0.1606 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -1.5284 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 0.9076 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 1.6998 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 2.5146 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 2.5327 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.7375 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.9251 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 0.0839 -0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -1.1264 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -2.1042 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -1.3743 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 1.4138 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 1.3240 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 0.9018 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 2.2245 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 2.0909 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -5.0179 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -3.3108 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -4.2308 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 1.6817 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 3.1360 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 3.1692 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 1.7529 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 0.3050 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -3.0853 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 0.7007 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 2.3415 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 -0.0682 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 3.1869 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7036 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 2.3947 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 3.0318 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 2.3025 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 1.4540 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 4 1 2 0 5 1 1 0 6 5 2 0 7 6 1 0 7 2 2 0 8 5 1 0 9 8 1 0 9 3 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 8 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 10 1 0 19 18 1 0 20 19 1 0 20 11 1 0 21 19 2 0 22 18 1 0 23 22 1 0 24 23 1 0 25 22 1 0 26 22 1 0 27 2 1 0 28 4 1 0 29 7 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 20 1 0 36 23 1 0 37 23 1 0 38 24 1 0 39 25 1 0 40 25 1 0 41 25 1 0 42 26 1 0 43 26 1 0 44 26 1 0 M END > (505) 4PX_5C2H_A_903 > (505) -740728.1843635611 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.4623 1.1411 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 0.2200 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.8830 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 1.3035 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -0.9911 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.8614 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 0.0022 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -1.1100 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 1.4967 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 1.8343 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 0.3811 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -1.4283 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -0.5061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -2.1223 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 1.1124 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 2.0124 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 2.3642 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -1.7053 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 0.7013 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -2.4894 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -2.9047 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 -2.2422 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 6 2 2 0 7 2 1 0 7 1 1 0 8 7 2 0 9 2 1 0 10 9 2 0 10 3 1 0 11 5 2 0 11 4 1 0 12 5 1 0 13 12 2 0 13 6 1 0 13 3 1 0 14 6 1 0 15 1 1 0 16 1 1 0 17 4 1 0 18 5 1 0 19 11 1 0 20 12 1 0 21 14 1 0 22 14 1 0 M END > (506) 4RU_4ZLY_A_705 > (506) -403156.5463883047 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.6625 -1.3899 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 0.2881 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 0.1218 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 1.0147 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 3.2486 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 0.7899 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -0.6151 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.0965 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -0.8725 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -1.6401 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 -0.4401 1.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 2.3760 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 2.7665 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.3837 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 1.4894 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -1.3549 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -0.8444 0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 0.4943 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -1.3630 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -2.6894 0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -0.8252 0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 -1.9664 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 1.0487 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 4.3111 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.6873 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -0.1483 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.6298 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -2.4199 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 2.7767 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 3.4542 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 2.4895 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 0.9507 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -3.2923 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -3.0500 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 7 6 2 0 9 8 1 0 9 3 2 0 10 9 1 0 10 1 2 0 11 2 2 0 11 1 1 0 12 5 2 0 12 4 1 0 13 5 1 0 14 13 2 0 14 6 1 0 15 6 1 0 16 7 1 0 17 16 2 0 18 17 1 0 18 14 1 0 18 4 2 0 19 7 1 0 20 19 1 0 21 19 2 0 22 1 1 0 23 2 1 0 24 5 1 0 25 8 1 0 26 8 1 0 27 8 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 15 1 0 33 20 1 0 34 20 1 0 M END > (507) 4RV_4ZLZ_A_705 > (507) -583007.8633781351 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 0.2585 0.6597 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.4935 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 1.5907 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 1.3988 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.1034 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -0.9802 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 -0.8159 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 -1.9101 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -1.7174 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -0.4184 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -0.2514 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9613 0.9637 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -0.3455 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 0.7615 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 1.6597 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 2.5864 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 2.2434 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -0.0291 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -1.9800 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -2.9081 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -2.5612 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -1.0518 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 1.6213 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -0.2895 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -1.2914 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 0.7445 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 1 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 6 1 0 20 8 1 0 21 9 1 0 11 22 1 6 23 12 1 0 24 13 1 0 25 13 1 0 26 14 1 0 M END > (508) 4T7_4ZXW_A_501 > (508) -386157.92502949026 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.9955 -0.2860 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.5805 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 0.9756 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 0.8452 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 0.3145 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -1.1015 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 0.8480 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 0.8918 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -1.3915 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -1.9349 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -0.2213 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 0.0611 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 -1.3394 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 0.9280 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -1.3291 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 1.8068 -0.4296 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -0.0398 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 1.9449 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 0.1695 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 1.6149 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 0.9513 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 -0.1313 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 1.8819 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.9670 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.3022 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -3.0087 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -1.9359 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 2.1744 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 2.2679 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 2 0 7 5 1 0 8 5 1 0 9 6 1 0 10 6 1 0 11 9 1 0 11 7 2 0 11 1 1 0 12 8 2 0 12 2 1 0 13 12 1 0 13 10 2 0 14 3 1 0 14 1 1 0 15 1 2 0 16 2 1 0 17 2 2 0 18 3 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 10 1 0 27 13 1 0 28 16 1 0 29 16 1 0 M END > (509) 4UM_5BOT_B_301 > (509) -502186.7394573399 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 5.0152 -1.5544 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 1.7949 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -0.8099 -0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2732 0.6272 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7708 0.9756 -0.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1772 0.7561 0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -0.5091 1.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4841 -1.0260 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4810 1.5659 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.3565 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -1.7943 -1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 0.3699 -1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -1.9892 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 2.5221 0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 1.4755 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 2.8348 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 1.5959 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 1.2983 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -0.0574 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.8400 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.1608 1.0175 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.1299 -0.6086 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -1.9243 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -2.6876 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -2.1440 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.4143 0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.4641 2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -2.4090 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9879 -1.1058 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -0.9297 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 0.7457 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 2.0613 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.2925 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 -2.1125 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 1.6906 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.4671 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -1.5335 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -0.4941 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 -2.2954 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 3.4927 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 3.3612 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 1.9818 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 -0.0197 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -2.3599 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 -3.7092 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -2.7226 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 8 3 1 0 9 4 1 0 9 2 1 0 10 8 1 0 11 3 1 0 12 5 1 0 13 1 1 0 14 2 1 0 15 2 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 21 17 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 21 2 0 27 21 2 0 28 1 1 0 29 1 1 0 3 30 1 1 4 31 1 6 5 32 1 6 7 33 1 1 8 34 1 1 35 9 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 16 1 0 41 16 1 0 42 18 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 25 1 0 M END > (510) 4V3_5BRH_A_500 > (510) -1099440.5901433716 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.7792 1.6430 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.3727 0.8197 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9731 -0.8132 -0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2908 0.3393 -1.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5390 0.9025 -1.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 1.0141 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9427 0.8919 0.9920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3458 -1.3248 -0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 2.0476 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -1.4029 1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 0.0461 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 1.3015 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -1.3121 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -2.3828 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -2.6956 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -3.0320 0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 -1.9659 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -0.4969 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.0556 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 1.3761 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 2.1697 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 0.3242 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 3.4485 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 2.2764 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -0.1189 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.6036 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -0.0351 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 2.0325 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.8311 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -0.6835 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 2.0785 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -2.2023 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 0.3227 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 0.2044 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 2.0413 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -1.5052 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -3.7714 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -2.3910 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -2.4011 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -2.1281 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -0.5581 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 1.7856 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -0.0780 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 3.6456 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 3 1 0 9 7 1 0 10 2 1 0 11 6 1 0 12 4 1 0 13 11 1 0 14 8 1 0 15 14 1 0 16 14 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 21 1 2 0 22 18 2 0 22 1 1 0 23 21 1 0 24 1 1 0 2 25 1 1 3 26 1 1 4 27 1 6 6 28 1 6 7 29 1 1 30 8 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 15 1 0 39 17 1 0 40 17 1 0 41 19 1 0 42 20 1 0 43 22 1 0 44 23 1 0 M END > (511) 4V5_5BRF_A_500 > (511) -731911.0403929533 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 4.0554 0.4011 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 0.8976 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 -1.2969 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -2.5796 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -3.1686 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 -1.9144 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 0.8749 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -0.4765 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -0.7295 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 1.5994 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.8581 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 -0.1028 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -0.7324 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 -0.0231 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 -0.5925 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 -1.8760 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5130 -2.5866 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6207 -2.0185 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 1.3846 0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.2354 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 2.4766 0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 0.2543 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 1.1453 -1.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 2.4994 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 3.1937 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -0.9428 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -3.5047 0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 0.2425 0.9146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 2.4567 1.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 -0.5675 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -2.8914 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 -3.9487 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.6992 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -1.3005 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 -1.7397 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.9050 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.7747 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 0.8434 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 0.9800 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -0.0337 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6217 -2.3202 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8822 -3.5870 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 -2.5776 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 3.3491 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.6926 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 0.0546 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 3.0609 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 2.4407 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 4.1359 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 3.4103 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 6 5 1 0 8 7 1 0 9 8 2 0 11 10 1 0 11 7 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 1 2 0 20 2 2 0 21 20 1 0 21 19 1 0 22 2 1 0 23 22 1 0 23 7 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 6 2 0 26 1 1 0 26 3 1 0 27 5 2 0 27 4 1 0 28 12 1 0 28 10 1 0 28 9 1 0 29 10 2 0 30 3 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 8 1 0 35 9 1 0 36 11 1 0 37 12 1 0 38 12 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 24 1 0 48 24 1 0 49 25 1 0 50 25 1 0 M END > (512) 4V8_5BUE_A_401 > (512) -777447.2707711321 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 2.9110 0.7257 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 0.9536 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 2.2570 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.2278 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -0.3956 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 0.5248 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 1.3053 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 1.1559 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 0.2415 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -0.5302 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 1.9208 -0.0889 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -1.0421 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 0.0379 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -2.3474 0.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -2.8754 0.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -2.1246 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -2.3755 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -1.4265 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -0.0812 -1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 2.0499 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 2.8073 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 0.2071 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 0.4639 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 2.8248 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 0.6213 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 2.0200 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3406 0.1468 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 -1.2544 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 1.0171 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 -0.0640 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -3.7408 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -3.4157 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -2.1434 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -1.7672 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -1.3913 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 2.4846 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 3.8273 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 1 0 12 4 1 0 13 12 1 0 14 4 2 0 15 14 1 0 16 15 1 0 16 12 2 0 17 16 1 0 18 17 1 0 19 18 1 0 19 13 1 0 19 1 1 0 20 1 1 0 21 20 2 0 21 3 1 0 22 2 1 0 22 1 2 0 23 2 1 0 24 3 1 0 25 6 1 0 26 7 1 0 27 9 1 0 28 10 1 0 29 13 1 0 30 13 1 0 31 15 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 20 1 0 37 21 1 0 M END > (513) 4V9_5BUI_A_402 > (513) -612675.7960804229 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -2.0852 -0.9115 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -0.9404 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 1.1244 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 2.0692 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 1.1190 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 0.1264 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 0.3808 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 1.8070 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 2.5258 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 0.5506 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -0.1956 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -2.0357 -0.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.1539 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -2.7713 -0.7532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 0.0484 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -0.3394 1.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.7396 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -2.6482 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 0.1215 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0974 2.0781 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 1.9308 -0.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 0.0962 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 1.1613 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 2.8635 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 1.1568 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.6400 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 2.3241 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 3.6026 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.2591 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -3.6770 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 0.0724 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 1.0420 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -1.9553 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -1.9243 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -2.5729 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -3.6911 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 2.4775 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 6 5 1 0 8 7 1 0 9 8 2 0 11 10 1 0 11 7 2 0 12 1 2 0 13 2 2 0 14 13 1 0 14 12 1 0 15 2 1 0 16 15 1 0 16 7 1 0 17 16 1 0 18 17 1 0 18 13 1 0 19 6 2 0 19 3 1 0 19 1 1 0 20 5 2 0 20 4 1 0 21 10 1 0 21 9 1 0 22 10 2 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 21 1 0 M END > (514) 4VB_5BUJ_A_401 > (514) -607675.3560441997 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.3727 -0.6176 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 0.6141 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 1.7899 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.7527 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 0.5195 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -0.6562 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.0785 -0.0059 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -1.0941 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 0.2341 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 1.3042 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 0.8245 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -1.5330 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 0.6692 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 2.7418 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 2.6656 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -1.5810 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 2.0571 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 1.8043 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 0.3611 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 8 1 0 17 10 1 0 18 10 1 0 19 11 1 0 M END > (515) 4W1_5BX7_A_401 > (515) -515526.53209139814 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.1083 0.9559 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 1.7896 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 2.0193 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 0.7634 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 -0.4652 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -2.4905 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 0.3957 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -0.8779 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 1.4905 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -1.0580 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 1.3128 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.4861 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -0.1536 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -0.2443 -0.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.4856 1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -1.5493 0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 0.0374 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 2.5053 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 2.2402 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 1.0314 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 0.5351 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -1.7342 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 2.4856 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 -2.0501 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 2.1620 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 0.7048 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.0768 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -2.4637 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 4 1 1 0 5 4 2 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 12 6 2 0 14 13 1 0 14 12 1 0 14 1 1 0 15 5 1 0 16 12 1 0 16 5 1 0 17 13 1 0 17 11 1 0 17 10 2 0 18 2 1 0 19 2 1 0 20 2 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 13 1 0 27 13 1 0 28 16 1 0 M CHG 2 2 1 15 -1 M END > (516) 4WF_3ZLL_B_400 > (516) -512257.3531519432 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 1.4866 1.8063 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -1.8487 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -3.2195 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -2.8854 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -1.4953 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.9788 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 1.5579 -0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1498 1.6863 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 0.1258 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 0.7902 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 1.2864 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5774 -1.1147 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -3.7110 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.2908 -0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 1.5460 2.1574 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 3.0870 1.2827 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 1.0690 1.3777 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 -3.5851 0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -3.1963 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -4.1622 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 -3.7292 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -2.4893 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 -1.6533 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -1.9495 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 -0.4201 -0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 0.0669 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 1.1148 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 2.2578 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5795 1.6412 0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6394 0.6003 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 2.6163 -0.1576 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 2.8860 -0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 4.2272 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 2.1494 -1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -3.9282 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -0.9127 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 2.3439 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 2.6138 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.6938 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 0.8564 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 0.1486 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 1.6387 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 0.2106 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 1.8990 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -4.5769 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -5.1764 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -4.3912 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 -0.7847 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 0.5314 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 0.6597 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 1.5180 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 2.9888 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 1.1889 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 1.0995 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 0.1356 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 4.5821 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 4.8353 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 4.3249 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 1.7309 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 1 1 0 8 7 1 0 11 9 1 0 11 10 1 0 12 9 2 0 12 2 1 0 13 4 2 0 13 3 1 0 14 9 1 0 14 7 1 0 14 6 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 4 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 29 1 0 30 25 1 0 31 29 1 0 32 28 1 0 33 32 1 0 34 11 1 0 35 3 1 0 36 5 1 0 7 37 1 6 38 8 1 0 39 8 1 0 40 8 1 0 41 10 1 0 42 10 1 0 43 10 1 0 11 44 1 1 45 18 1 0 46 20 1 0 47 21 1 0 48 26 1 0 49 26 1 0 50 27 1 0 51 27 1 0 28 52 1 1 29 53 1 1 54 30 1 0 55 30 1 0 56 33 1 0 57 33 1 0 58 33 1 0 59 34 1 0 M END > (517) 4ZQ_5CAS_A_1102 > (517) -1097897.5302476054 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 5.0553 1.1175 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -1.1680 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -1.1305 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 1.2818 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.2728 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.0617 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 0.4780 -0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8280 1.5441 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -1.7262 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -4.0279 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -2.5427 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4443 -2.2328 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 0.0654 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -0.3373 -0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 0.2039 1.9949 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 1.6709 1.0949 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 2.0779 1.3136 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 2.4172 -0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 2.5116 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 3.7839 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 3.8478 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 2.7869 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 1.6242 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 1.4358 -0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 0.5462 -0.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 0.5314 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -0.1092 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4168 -1.5139 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9884 -1.3745 0.5398 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0711 -0.7729 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -2.5899 0.5092 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2452 -2.3222 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -3.7091 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -2.2341 -1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.0148 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 2.2255 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -0.1923 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 2.0403 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 1.0706 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 2.2879 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -4.2371 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -4.3147 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -4.6066 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -2.2506 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 0.2326 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 4.6443 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 4.7823 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6164 -0.0513 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 1.5612 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0705 -0.1897 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 0.5120 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -1.9362 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 -0.7308 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 -0.7260 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -1.3932 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -4.1017 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -3.9526 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 -4.1688 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 -2.6715 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 1 1 0 8 7 1 0 11 10 1 0 11 9 1 0 12 9 2 0 12 2 1 0 13 4 1 0 13 3 1 0 14 9 1 0 14 7 1 0 14 6 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 4 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 29 1 0 30 25 1 0 31 29 1 0 32 28 1 0 33 32 1 0 34 11 1 0 35 3 1 0 36 5 1 0 7 37 1 6 38 8 1 0 39 8 1 0 40 8 1 0 41 10 1 0 42 10 1 0 43 10 1 0 11 44 1 1 45 13 1 0 46 20 1 0 47 21 1 0 48 26 1 0 49 26 1 0 50 27 1 0 51 27 1 0 28 52 1 1 29 53 1 1 54 30 1 0 55 30 1 0 56 33 1 0 57 33 1 0 58 33 1 0 59 34 1 0 M END > (518) 4ZR_5CAU_A_1102 > (518) -1097880.9291133778 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.6898 -1.1076 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 1.1164 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 2.0967 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 0.6535 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -0.0841 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 0.3861 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 -1.3558 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -1.4668 -0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -0.2810 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -0.1612 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.2116 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 0.0593 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 0.1674 0.0398 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 0.9996 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -1.9118 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 2.0089 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 2.2996 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 2.3692 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 2.7286 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 -0.2602 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 1.3321 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -2.3493 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -2.1101 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.8066 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 1 0 9 4 2 0 10 9 1 0 11 10 1 0 11 1 2 0 12 2 2 0 12 1 1 0 13 12 1 0 14 10 2 0 14 2 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 3 1 0 19 3 1 0 20 6 1 0 21 6 1 0 22 8 1 0 23 11 1 0 24 14 1 0 M END > (519) 50C_5CCZ_A_801 > (519) -408901.1751740443 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 3.3608 -2.2387 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -1.5075 -1.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -0.5889 -2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 3.7674 -0.3163 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -0.7556 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -0.7523 0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -0.2219 0.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5199 -2.1823 0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -1.4566 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 0.2315 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -0.7047 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -1.4817 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.9059 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -1.5657 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -0.7884 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -0.3565 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -0.4286 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -0.4063 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.0651 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 0.2402 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -0.0899 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 1.2852 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 1.9945 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 3.3364 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 2.1123 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -3.2986 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -2.1143 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 -1.8433 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -1.9616 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -2.3598 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.7420 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -2.5117 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.9197 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.2587 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 -0.6702 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -0.0425 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7192 0.5043 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.0606 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 1.4992 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 4.1095 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 1.8523 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 3 2 0 5 2 1 0 7 6 1 0 7 5 1 0 9 8 1 0 9 6 2 0 9 2 1 0 7 11 1 1 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 17 1 0 19 18 2 0 20 10 2 0 20 19 1 0 21 10 1 0 21 17 2 0 22 7 1 0 23 22 1 0 24 23 2 0 24 4 1 0 25 22 2 0 25 4 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 8 1 0 30 8 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 23 1 0 40 24 1 0 41 25 1 0 M END > (520) 532_3S7M_A_1 > (520) -895385.171370069 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -6.7301 -1.9423 0.1567 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 -1.0287 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 0.2987 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 1.2259 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -1.4480 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.5023 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -0.9112 -0.9253 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 0.8448 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 1.8274 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 1.5516 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 0.7099 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 0.2628 1.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 0.4513 1.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.4250 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 0.9771 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.6123 0.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 2.1294 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 1.8655 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 2.3821 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 2.0258 -0.9943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 1.1112 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 0.6885 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -0.5136 0.9309 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3208 -0.4754 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 -1.7689 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -1.7522 -0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -2.2334 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -1.8984 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -1.2405 -1.9306 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -1.1575 -1.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 0.5938 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 2.2670 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -2.4838 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.2848 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 0.1123 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -0.7437 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 2.7725 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 3.1003 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 0.9786 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 -0.5488 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 -0.4362 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 0.4049 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 -1.3590 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -2.6725 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -1.7731 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.1209 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 6 1 0 8 4 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 10 2 0 18 17 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 23 1 0 26 25 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 26 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 14 1 0 35 14 1 0 36 14 1 0 37 17 1 0 38 19 1 0 39 22 1 0 23 40 1 1 41 24 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 28 1 0 M END > (521) 533_3FMH_A_361 > (521) -931662.2476694263 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -1.9188 -0.3614 2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -3.9103 -0.5656 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 -1.1453 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -1.8572 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -0.3689 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 2.5360 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 -1.1061 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 0.8379 -0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -0.4279 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 0.7513 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 0.3484 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.3654 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.2232 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 3.0527 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 2.0146 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -0.4012 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -1.5747 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -2.7643 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -2.8234 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -1.6534 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -0.4071 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 1.9019 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 3.1224 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -0.7943 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 4.5231 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 0.6393 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -0.6927 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.0335 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 -1.6967 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -0.4797 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.9291 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.5725 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -3.7693 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 3.7410 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 2.8243 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 3.7146 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 -0.1130 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -0.2300 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -1.2733 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 4.8213 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 5.0067 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 4.8569 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 7 5 1 0 7 3 2 0 9 3 1 0 11 9 2 0 12 11 1 0 12 5 2 0 13 12 1 0 13 8 1 0 13 6 2 0 14 6 1 0 15 14 2 0 15 8 1 0 16 8 1 0 17 16 2 0 18 17 1 0 18 2 1 0 19 18 2 0 20 19 1 0 20 4 1 0 21 20 2 0 21 16 1 0 21 10 1 0 22 15 1 0 22 10 2 0 23 22 1 0 24 4 1 0 25 14 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 7 1 0 30 9 1 0 31 11 1 0 32 17 1 0 33 19 1 0 34 23 1 0 35 23 1 0 36 23 1 0 37 24 1 0 38 24 1 0 39 24 1 0 40 25 1 0 41 25 1 0 42 25 1 0 M END > (522) 540_3SN7_A_780 > (522) -708528.7676341352 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 0.8413 0.9887 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 0.0776 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -0.9829 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -1.1458 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -0.2403 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.8022 1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -0.7535 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -1.9756 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 0.4137 -0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 1.6676 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 2.0901 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 0.8184 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 0.1999 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.6853 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -1.9767 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -0.3641 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0971 -1.8403 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -2.1407 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -2.8429 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 0.3784 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 1.5073 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 2.4416 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 2.3012 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 3.0037 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 1.5176 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 1 0 11 1 1 0 12 5 2 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 8 1 0 18 8 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 M END > (523) 54W_5GIH_A_302 > (523) -325832.24813150713 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 -0.8401 -0.9879 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 -0.8213 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 0.2366 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.1451 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 0.9859 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 0.8029 1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 0.7533 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.9749 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 -0.4143 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -1.6681 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -2.0888 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.0739 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 -1.5229 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 0.3575 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 1.9754 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 1.6907 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 2.1426 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 2.8417 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 1.8374 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -0.3796 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -1.5085 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -2.4426 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -2.2973 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -3.0036 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -0.1932 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 1 0 11 1 1 0 12 5 2 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 8 1 0 18 8 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 M END > (524) 54W_5GII_A_302 > (524) -325832.28748165985 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 3.1046 2.8917 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 1.8231 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 1.0071 0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.1444 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 -1.0228 0.6781 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9269 -1.7637 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -2.5270 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -3.3813 -0.3457 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -0.0971 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -0.3720 0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 1.2274 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 1.7638 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 0.7489 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 0.6932 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 1.7968 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 1.5857 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -0.4946 0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 -0.5770 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 0.4165 -0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 -1.7638 0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 1.4140 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 0.1763 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -0.7172 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -1.7635 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -2.4608 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -1.0427 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -3.1468 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -1.8547 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -1.2446 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 2.7695 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 2.7541 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 2.3795 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5253 -1.8826 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -2.5682 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 5 1 0 10 9 1 0 11 9 2 0 11 2 1 0 12 11 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 18 1 0 21 3 1 0 22 4 1 0 23 4 1 0 5 24 1 1 25 6 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 10 1 0 30 12 1 0 31 15 1 0 32 16 1 0 33 20 1 0 34 20 1 0 M END > (525) 553_3DU8_B_553 > (525) -598237.3821656125 $$$$ RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 6.6640 0.7590 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 0.6055 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 1.6882 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 1.4928 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.1651 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.4781 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -1.8039 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -2.0866 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.9060 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -0.6740 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.0211 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -1.0471 -0.0029 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 0.3713 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 1.4885 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 1.3246 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.2573 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -0.9814 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 -1.1165 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 -0.0236 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 1.2603 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 1.4060 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 2.6811 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 2.3300 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -2.5578 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -1.4560 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 2.1953 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -1.9032 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5619 -0.1894 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 2.1225 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 2.3760 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 10 2 1 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 2 0 16 13 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 3 1 0 23 4 1 0 24 7 1 0 25 10 1 0 26 15 1 0 27 17 1 0 28 19 1 0 29 20 1 0 30 21 1 0 M END > (526) 55H_5CTY_B_305 > (526) -807461.51192676 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 2.3755 1.1358 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 2.3384 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 2.3123 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -2.1769 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -1.0878 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -2.4391 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -2.8733 -0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6258 -2.4289 0.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3271 -3.4394 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -0.1877 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -0.3916 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 0.5440 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 1.6427 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 1.8362 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -2.4054 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6642 1.1708 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 1.0874 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -0.0526 0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -0.0518 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 0.9297 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 1.4258 0.8123 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 3.1081 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 3.4295 0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -1.0474 -2.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -0.2171 -2.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.1885 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 0.2683 -0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -1.4467 0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 3.2274 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -1.8454 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -2.8429 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -2.3457 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -3.1205 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -3.9559 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -2.3051 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -3.0683 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 -4.3887 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -3.5916 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -0.8781 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 2.3641 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 2.6924 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -1.9635 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -3.1382 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -2.9025 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6716 0.7610 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6543 2.1661 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 1.2503 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 3.8193 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -0.2402 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 6 5 1 0 7 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 17 3 1 0 18 17 2 0 19 18 1 0 19 1 2 0 20 17 1 0 20 14 2 0 20 10 1 0 21 1 1 0 22 21 1 0 23 22 2 0 23 2 1 0 24 5 1 0 24 4 1 0 25 5 2 0 26 19 1 0 26 8 1 0 27 16 1 0 27 12 1 0 28 15 1 0 28 11 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 6 1 0 33 6 1 0 7 34 1 1 8 35 1 1 36 9 1 0 37 9 1 0 38 9 1 0 39 10 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 15 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 16 1 0 48 22 1 0 49 24 1 0 M END > (527) 55M_5CXH_A_701 > (527) -1028522.5423183006 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -3.7093 -2.1554 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 3.0687 -1.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -1.4750 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -2.3092 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -1.7699 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -0.0713 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -0.3654 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -1.2730 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 3.3984 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9187 2.4340 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 1.8018 -1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 3.6264 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 2.6312 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 2.7266 1.2244 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3777 2.2117 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 1.7980 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 0.4750 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -1.4977 -0.4749 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -2.4588 -0.4877 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.0859 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -1.9785 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -3.3032 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -3.3856 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 -1.8839 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 2.9385 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -3.3592 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 0.8713 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -0.2446 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 4.3419 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 4.6867 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 3.0895 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 3.5279 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 1.5459 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 1.6773 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 3.0542 3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 0.5044 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -4.1751 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 -1.7647 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 -0.9696 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 -2.7206 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 7 6 2 0 7 5 1 0 8 1 1 0 10 2 1 0 11 10 2 0 12 9 1 0 12 2 1 0 13 10 1 0 13 9 1 0 14 9 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 7 1 0 18 6 1 0 19 18 1 0 19 5 2 0 20 17 2 0 20 3 1 0 21 8 2 0 21 3 1 0 22 21 1 0 23 22 2 0 23 1 1 0 24 1 1 0 25 2 1 0 26 4 1 0 27 6 1 0 28 8 1 0 9 29 1 1 30 12 1 0 31 12 1 0 14 32 1 1 33 15 1 0 34 15 1 0 35 15 1 0 36 20 1 0 37 22 1 0 38 24 1 0 39 24 1 0 40 24 1 0 M END > (528) 55Y_5CY3_A_701 > (528) -918049.8918905292 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 4.6674 -1.2004 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 0.0162 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.2254 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -1.4679 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.6835 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -2.4509 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.5402 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 2.7302 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 2.4776 -0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1669 1.5966 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 0.9373 0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 -1.2789 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -2.2305 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 -2.1825 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 -1.1750 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 -0.2164 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -0.2652 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 1.7370 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 0.6622 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 2.0875 -1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.1738 2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -1.3441 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -1.0286 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 0.1878 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 0.9046 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -0.3872 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -1.3184 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -1.6371 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -3.5659 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -2.8647 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -3.3176 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -2.3311 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 3.6375 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 2.8191 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 3.3982 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 2.2127 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 0.8684 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -1.3131 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 -3.0108 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3297 -2.9260 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 -1.1306 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 0.5677 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 0.4876 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 7 1 0 11 3 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 9 1 0 19 18 1 0 19 17 1 0 20 18 2 0 21 7 2 0 22 1 1 0 23 1 1 0 24 2 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 4 1 0 29 5 1 0 30 5 1 0 31 6 1 0 32 6 1 0 33 8 1 0 34 8 1 0 9 35 1 6 36 10 1 0 37 10 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 19 1 0 M END > (529) 566_4U0J_A_401 > (529) -578379.6511073018 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -0.9041 -4.7943 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 2.4517 1.2321 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -3.7877 -0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -1.9256 -2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 -2.4426 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 0.8321 0.3431 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -2.9164 0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 1.7564 -0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -1.7957 0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1190 2.8079 -0.4746 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -5.2451 0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 -3.9878 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 1.1957 2.5950 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 2.3371 -2.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -0.8650 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 3.8560 -0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -0.7039 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.1534 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 0.8558 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.7074 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.1511 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 1.9440 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.9848 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -1.1876 2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -0.4421 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 0.5024 1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 0.7303 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 -0.0316 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 1.7183 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 1.4560 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 3.4943 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.9800 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -4.2760 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -5.3620 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -5.4723 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -5.3059 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -5.9853 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -1.2650 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.2556 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.2680 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -0.2712 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -1.9310 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -0.5858 3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 0.1265 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 0.5034 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 4.2141 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 3.3027 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 2 0 5 3 1 0 9 7 1 0 9 5 1 0 12 11 1 0 12 7 2 0 12 3 1 0 9 15 1 6 17 15 2 0 18 17 1 0 19 18 2 0 19 8 1 0 20 19 1 0 21 20 2 0 21 15 1 0 22 8 1 0 22 2 1 0 22 10 1 0 22 6 1 0 23 9 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 13 1 0 27 26 1 0 28 27 2 0 28 23 1 0 29 27 1 0 30 29 1 0 30 14 2 0 31 16 2 0 31 14 1 0 32 29 2 0 32 16 1 0 33 1 1 0 34 1 1 0 35 1 1 0 36 11 1 0 37 11 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 21 1 0 42 24 1 0 43 25 1 0 44 28 1 0 45 30 1 0 46 31 1 0 47 32 1 0 M END > (530) 569_3INH_A_1 > (530) -1025351.7536559016 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 0.4168 -1.2386 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 -1.0365 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 1.1902 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.5395 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 0.8456 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 2.5308 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 0.1084 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 0.6612 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 0.9277 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -2.3483 -0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -1.2118 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -0.1947 -0.3683 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -0.5711 0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 1.2548 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -0.3168 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -1.8407 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -1.4423 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 1.5702 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 2.5183 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 2.8294 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 3.2699 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0420 0.2335 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 1.5845 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 1.3609 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 0.0009 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 1.6235 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -2.2572 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.4020 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 4 1 0 5 3 2 0 6 3 1 0 7 2 1 0 9 8 1 0 10 1 2 0 11 4 2 0 12 11 1 0 12 3 1 0 13 2 1 0 13 1 1 0 14 7 2 0 15 8 1 0 15 7 1 0 16 2 1 0 17 2 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 9 1 0 27 11 1 0 28 13 1 0 M END > (531) 56E_5CVK_A_205 > (531) -670217.2570067486 $$$$ RDKit 3D 53 54 0 0 0 0 0 0 0 0999 V2000 -0.4949 -1.2750 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -0.2506 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 -0.4922 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.7737 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -2.7972 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -2.5849 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 0.8136 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 0.6774 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.6731 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -0.4636 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 2.0846 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -1.5077 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -0.9524 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 2.0104 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 1.1472 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 0.9141 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 1.7864 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 0.3830 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 1.8736 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 -1.3212 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -0.8615 -0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 1.2423 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 3.1587 0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -2.7235 0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 0.4779 -1.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 2.0222 -1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -3.6603 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 0.8952 -0.9933 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.0523 0.7650 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -1.9553 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -3.8116 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 -0.3740 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 -1.9949 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 -0.8816 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 1.7004 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 1.3041 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 3.0004 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 1.4821 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0587 2.0130 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 0.5005 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 1.4719 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 0.4284 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.1480 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 2.7222 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 1.6248 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.8929 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 -0.0106 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3077 -0.4576 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 2.4276 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 2.5955 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -2.3183 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 0.1341 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -3.4333 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 9 8 2 0 10 7 2 0 11 7 1 0 12 9 1 0 13 10 1 0 14 11 1 0 17 8 1 0 18 15 1 0 19 16 1 0 20 10 1 0 20 9 1 0 21 12 1 0 21 1 1 0 22 18 1 0 22 19 1 0 23 11 2 0 24 12 2 0 27 6 1 0 28 26 2 0 28 25 2 0 28 22 1 0 28 3 1 0 29 2 1 0 30 4 1 0 31 5 1 0 32 13 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 17 1 0 46 17 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 20 1 0 52 21 1 0 53 27 1 0 M END > (532) 56M_5D25_A_201 > (532) -1053348.638926776 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 -0.6930 -3.8395 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 -2.3827 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 -1.4644 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 -1.3218 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.5169 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 1.5195 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 0.7348 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 2.5482 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 1.3843 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.0375 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -1.7888 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -1.9311 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.7217 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.4469 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.1820 1.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 0.1712 -0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -2.0146 -1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -0.7303 1.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 1.1986 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 1.8407 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 2.8504 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 3.2187 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 1.4471 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.9168 -1.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 0.3849 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -4.0795 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -4.0050 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -4.5078 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -2.1803 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -2.2379 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -0.0505 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 1.4022 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 2.8075 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 0.7017 3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -0.7509 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 0.6075 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -2.3898 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -2.5294 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -0.9417 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 0.3984 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 0.3912 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 3.3287 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 4.0148 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 0.4688 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 0.7268 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -0.0647 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 -0.0871 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 1.4514 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 7 6 1 0 8 6 2 0 10 5 1 0 11 4 1 0 12 11 1 0 13 3 2 0 14 13 1 0 15 13 1 0 15 5 1 0 16 14 1 0 16 7 1 0 17 11 2 0 18 14 2 0 19 6 1 0 20 19 2 0 20 9 1 0 21 20 1 0 22 21 2 0 22 8 1 0 23 9 2 0 24 9 1 0 25 16 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 12 1 0 38 12 1 0 39 12 1 0 40 15 1 0 41 19 1 0 42 21 1 0 43 22 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 48 25 1 0 M END > (533) 56Y_5D3T_A_201 > (533) -708228.6464603635 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 6.7458 1.1262 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -1.3081 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 1.4264 0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 0.5622 -0.1440 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 1.3995 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -3.2709 -0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 -1.0395 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9732 0.2481 0.1637 S 0 0 0 0 0 6 0 0 0 0 0 0 4.5622 0.5455 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 0.8973 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -2.7984 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -0.8966 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3056 0.2443 -1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 -0.0376 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 2.0431 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9006 1.8164 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.6119 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -1.5862 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.1052 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -1.9360 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -0.0214 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.6989 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 1.8308 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 1.6898 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 0.4235 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -0.7039 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.5741 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 2.2930 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -3.6513 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -3.8136 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 0.7641 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 1.8609 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -1.8067 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9003 1.0141 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6940 -0.6355 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -0.2858 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 1.7756 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4089 0.8935 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5553 2.6650 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 2.8151 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 2.5441 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 -1.6730 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -1.4360 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 8 7 2 0 8 3 2 0 9 5 1 0 13 8 1 0 14 12 2 0 14 1 1 0 15 1 1 0 16 15 1 0 17 9 2 0 17 12 1 0 18 17 1 0 18 11 1 0 19 18 2 0 19 4 1 0 20 19 1 0 20 6 1 0 20 2 2 0 21 10 1 0 21 4 2 0 21 2 1 0 22 10 1 0 23 22 2 0 24 23 1 0 25 8 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 9 1 0 32 10 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 16 1 0 39 16 1 0 40 23 1 0 41 24 1 0 42 26 1 0 43 27 1 0 M CHG 2 4 1 11 -1 M END > (534) 56Z_3S1H_A_479 > (534) -1239133.9621027862 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.1432 -0.3195 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -1.5778 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -1.8324 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -0.6338 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -0.7202 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 0.4438 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 1.6866 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 1.7864 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 0.6294 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.7714 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -2.9700 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -1.9002 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 2.8317 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 1.2577 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 1.5762 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 0.6520 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 -0.5927 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -0.9184 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 0.0030 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -2.4283 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 0.3626 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 2.7514 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -2.5990 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 2.6328 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 1.9750 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 2.5484 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.9015 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -1.3120 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -1.8821 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 10 1 1 0 11 3 2 0 12 5 1 0 13 7 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 19 1 1 0 20 2 1 0 21 6 1 0 22 8 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 29 18 1 0 M END > (535) 57D_3EBO_A_940 > (535) -551674.3109803322 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -0.9784 1.1997 -1.2806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 0.5896 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7880 -3.1175 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 -1.0642 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -1.4852 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 1.5844 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.6332 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -1.6381 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 -0.7641 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 -2.7852 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -0.7658 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.1179 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 -1.6497 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.6125 2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 0.1905 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9566 0.9959 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -0.6428 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -2.0903 0.8994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 2.6656 -1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 2.1135 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 2.7162 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 1.6096 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 0.1028 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 2.1989 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 1.1119 3.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 0.1344 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 0.1211 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 0.9254 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -2.5712 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.5962 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 1.1569 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -0.2040 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -0.7532 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 -3.4610 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -0.7346 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 1.6167 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 0.6026 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 -0.0679 3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 1.9852 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.9430 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -2.1457 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 2.8992 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 1.5643 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 3.3223 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 3.3528 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -0.4601 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -0.5598 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 2.9198 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 2.7173 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -2.4300 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7168 -2.4026 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -3.6063 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 -2.4250 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6093 -2.4660 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 -3.6289 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 2 1 0 6 1 1 0 9 8 2 0 10 3 2 0 10 5 1 0 13 11 2 0 13 8 1 0 15 14 1 0 15 4 1 0 16 15 2 0 16 2 1 0 17 5 1 0 17 2 2 0 18 3 1 0 18 4 1 0 19 6 2 0 20 1 1 0 21 20 1 0 22 21 1 0 22 7 1 0 23 7 1 0 23 1 1 0 24 22 1 0 24 12 1 0 25 12 2 0 26 12 1 0 26 11 1 0 27 26 2 0 27 9 1 0 28 27 1 0 28 22 1 0 29 8 1 0 30 13 1 0 31 7 1 0 32 7 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 20 1 0 43 20 1 0 44 21 1 0 45 21 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 29 1 0 51 29 1 0 52 29 1 0 53 30 1 0 54 30 1 0 55 30 1 0 M END > (536) 57J_5CTB_C_2301 > (536) -828623.94608113 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -2.6408 1.0901 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -0.0063 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -2.1659 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 1.9930 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 1.3941 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 0.8891 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.9785 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 1.5776 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 2.0829 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 0.2142 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -0.0237 -1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 -0.8481 1.1943 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5247 0.3478 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 0.3037 2.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 1.4615 -1.6513 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 2.1739 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 2.3494 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.5895 0.8158 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 -2.8269 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -4.0354 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -4.6017 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -3.9573 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -2.7466 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 0.3479 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -0.0945 0.7591 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 2.3967 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 1.3161 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 1.6525 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1795 2.5547 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -1.0556 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 0.1136 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 2.5434 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 2.8715 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -2.3980 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -4.5347 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -5.5430 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 -4.3958 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -2.2550 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.0642 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -0.4986 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 6 1 0 11 10 2 0 12 3 1 0 12 2 1 0 13 2 1 0 13 1 1 0 14 2 2 0 15 1 2 0 16 15 1 0 17 16 2 0 18 17 1 0 18 1 1 0 19 3 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 3 1 0 24 7 1 0 25 24 1 0 25 12 1 0 25 10 1 0 26 4 1 0 27 5 1 0 28 8 1 0 29 9 1 0 12 30 1 1 31 13 1 0 32 16 1 0 33 17 1 0 34 19 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 23 1 0 39 24 1 0 40 24 1 0 M END > (537) 57N_5D41_A_1103 > (537) -907876.2424427319 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 0.9137 0.8374 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 0.2668 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.2781 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 1.3304 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.8372 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 -0.4914 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -0.8232 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -0.7822 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 0.9373 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.2385 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 1.6911 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.4021 0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 -1.1279 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -1.8199 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.4800 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 1.7725 0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -0.4405 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -2.7366 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 2.3305 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 1.3929 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 -1.2147 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -1.7188 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -2.7993 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.4139 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -0.8998 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -1.8677 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -0.4017 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 -2.3624 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -2.5228 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -1.0853 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 2.4899 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -2.6180 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 3 1 0 8 2 2 0 10 8 1 0 11 9 2 0 12 9 1 0 13 12 1 0 14 13 1 0 15 9 1 0 15 1 1 0 16 2 1 0 16 1 1 0 17 8 1 0 17 1 2 0 18 10 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 10 1 0 24 10 1 0 25 12 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 18 1 0 M END > (538) 57U_5D6P_B_301 > (538) -750435.0849219352 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -5.5508 -0.6185 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.9609 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 1.9903 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -0.1037 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -0.6768 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -2.3311 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -1.1885 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -0.2389 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 2.1231 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.0337 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 1.5229 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 0.1492 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 4.4987 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -1.2082 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 4.1352 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 2.2137 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 2.4645 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 1.2143 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 3.6483 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 3.0191 0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -2.0450 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -2.9711 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -2.4965 0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -3.3320 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 -4.6925 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -5.1909 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -4.3288 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 3.3641 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4948 3.7857 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 2.3493 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 3.0521 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -3.3408 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 2.7509 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 1.6859 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 1.2689 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -0.2623 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 5.4196 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -2.1363 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 4.7602 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 1.3248 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 3.8858 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -2.8773 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -5.3389 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -6.2436 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -4.6988 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 7 6 2 0 7 4 1 0 8 1 2 0 9 2 1 0 10 9 1 0 10 8 1 0 11 3 2 0 12 11 1 0 12 5 2 0 14 8 1 0 14 7 1 0 15 13 2 0 17 16 1 0 17 11 1 0 18 4 2 0 18 3 1 0 19 17 2 0 19 13 1 0 20 16 2 0 20 15 1 0 21 6 1 0 21 5 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 2 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 6 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 16 1 0 41 19 1 0 42 24 1 0 43 25 1 0 44 26 1 0 45 27 1 0 M END > (539) 57W_5D7C_B_303 > (539) -738930.1361612489 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -2.6794 -2.2396 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -1.5299 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -0.1211 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 0.4606 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 -1.6467 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 0.9906 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 0.9946 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 2.0936 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 0.5709 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -2.2774 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -0.2388 0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 0.4275 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 1.0596 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 0.0175 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 1.7966 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 2.1239 0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 1.8369 0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -0.4435 0.0436 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 0.0124 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 0.8508 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8034 0.2825 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -1.1014 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 -1.9045 -0.2599 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -1.3657 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -3.3175 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -2.0168 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 3.1072 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.1810 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 -0.3482 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 1.8215 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 1.5527 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5129 -0.7726 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.4756 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -0.4347 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 2.5295 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 1.9189 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 0.8972 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8619 -1.5936 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -2.0605 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 6 3 1 0 7 6 1 0 8 7 2 0 10 5 2 0 11 5 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 4 1 0 16 15 1 0 16 6 2 0 17 9 2 0 17 8 1 0 18 9 1 0 18 7 1 0 19 9 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 19 1 0 24 23 2 0 25 1 1 0 26 2 1 0 27 8 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 24 1 0 M END > (540) 57X_5D7D_B_308 > (540) -881517.5365286976 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.7019 1.6144 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 1.5744 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 0.5170 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -2.5937 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -2.6318 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 -1.6451 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -1.7251 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -0.4775 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -1.5569 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -1.6313 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 2.9904 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 0.4729 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 2.8701 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.6001 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -0.6188 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 3.7288 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 -0.6845 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 0.5600 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -0.4257 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -2.3971 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 -3.3711 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -2.5242 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -2.6180 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 -0.4180 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 3.4505 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 3.2092 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 1.4715 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -0.6905 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -0.7628 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 1.4404 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 -0.3503 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 9 6 2 0 9 4 1 0 10 8 1 0 10 7 2 0 10 5 1 0 11 1 1 0 12 2 1 0 13 2 1 0 14 3 1 0 15 6 1 0 15 3 2 0 16 13 1 0 16 11 2 0 17 12 2 0 17 7 1 0 18 12 1 0 18 8 2 0 19 14 2 0 19 9 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 11 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 17 1 0 30 18 1 0 31 19 1 0 M END > (541) 583_5D9L_A_1001 > (541) -526705.7699440189 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 1.1257 -0.9553 1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 0.5305 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -1.8112 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -0.3779 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -1.2610 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -1.3855 0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 1.8125 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 -3.5110 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -2.5485 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -1.6963 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 0.0430 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 1.8693 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -3.0873 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 -2.1906 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 2.9468 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 1.1140 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 2.2862 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 2.4353 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 3.2067 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 1.4081 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 2.7205 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 1.3909 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -0.5299 1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.9384 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9495 -0.8699 0.3793 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -3.4900 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 1.5020 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 0.0891 -2.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 3.7112 0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -2.1117 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -3.2601 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 1.6802 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.6180 -2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 4.7241 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -0.0607 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 -2.3614 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 4.0221 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 0.8301 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 3.6539 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1681 1.7674 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -4.9384 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -4.1370 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -2.9949 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -1.4931 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -1.5329 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -2.5530 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -3.6586 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -4.0799 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 2.7323 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 1.2465 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 1.1444 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.1430 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.0450 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -1.3459 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 5.1433 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 5.5132 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 4.3253 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 2 0 5 1 1 0 6 3 1 0 7 2 1 0 9 8 1 0 9 5 1 0 10 4 1 0 11 4 1 0 13 8 1 0 13 3 2 0 14 10 1 0 14 6 2 0 15 12 2 0 16 12 1 0 17 7 2 0 19 18 2 0 19 15 1 0 20 18 1 0 20 16 2 0 21 18 1 0 21 7 1 0 22 17 1 0 22 11 2 0 23 5 2 0 24 13 1 0 25 11 1 0 26 24 2 0 26 14 1 0 27 12 1 0 28 16 1 0 29 15 1 0 30 9 1 0 31 9 1 0 32 27 1 0 33 28 1 0 34 29 1 0 35 1 1 0 36 10 1 0 37 19 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 24 1 0 42 26 1 0 43 30 1 0 44 30 1 0 45 30 1 0 46 31 1 0 47 31 1 0 48 31 1 0 49 32 1 0 50 32 1 0 51 32 1 0 52 33 1 0 53 33 1 0 54 33 1 0 55 34 1 0 56 34 1 0 57 34 1 0 M END > (542) 585_3FQS_A_1 > (542) -1040296.34171118 $$$$ RDKit 3D 66 71 0 0 0 0 0 0 0 0999 V2000 -3.9494 -2.3457 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -1.9141 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -2.4136 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -3.3247 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -3.7168 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 -3.2247 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -1.9646 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -1.0487 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -0.5763 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.9991 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -0.5636 -0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 0.7503 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.8136 -0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -0.4627 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -1.3636 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -2.5708 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -0.7870 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -0.2127 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -0.5081 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 0.0135 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -0.5300 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -0.2357 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 1.9051 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 3.1283 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 4.1914 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 4.1136 -0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 2.9453 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 1.8220 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 2.9142 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 1.7154 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 1.3240 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 0.0362 2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 0.2088 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 0.6257 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 1.9096 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -1.9700 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -3.7030 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -4.4105 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 -3.5471 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -2.3401 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 0.1252 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 -0.6363 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.8831 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -0.6498 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 0.8663 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -1.5975 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 -0.0377 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.6200 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 -0.0754 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 0.8428 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -0.6887 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 3.2225 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 5.1665 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 0.9229 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 3.7836 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 0.8963 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 2.1326 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 1.1951 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 -0.2359 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -0.7749 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 0.9723 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 -0.7273 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6882 0.7757 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -0.1727 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 2.1877 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 2.7225 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 2 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 15 11 1 0 16 15 2 0 17 14 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 17 1 0 22 21 1 0 23 12 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 27 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 32 1 0 34 33 1 0 35 34 1 0 35 30 1 0 36 1 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 9 1 0 42 10 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 24 1 0 53 25 1 0 54 28 1 0 55 29 1 0 56 30 1 0 57 31 1 0 58 31 1 0 59 32 1 0 60 32 1 0 61 33 1 0 62 33 1 0 63 34 1 0 64 34 1 0 65 35 1 0 66 35 1 0 M END > (543) 589_3OY1_A_1 > (543) -948136.9358796317 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.0139 -0.3439 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 1.6640 0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1474 0.9724 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 1.5091 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -1.0823 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 2.0966 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -2.3707 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 -1.6652 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -0.3753 -0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -0.1388 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 1.1630 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 -0.7212 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.5710 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 3.2625 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 1.1120 -0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -0.2725 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -0.9986 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -3.0485 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -2.3415 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.9524 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -0.9739 2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 0.8953 1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 1.4752 2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 2.5921 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 1.6893 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 0.0966 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 2.5215 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -2.0979 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -2.9105 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6759 -1.6166 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -1.9504 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -2.4139 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.8846 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -1.4669 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 1.4459 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -0.4667 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -4.1215 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.8511 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 1.5932 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 2.4461 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 0.7986 3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 2 1 0 9 8 1 0 10 9 1 0 10 5 2 0 11 10 1 0 11 4 2 0 12 5 1 0 13 12 2 0 13 4 1 0 13 3 1 0 14 6 2 0 15 6 1 0 16 15 1 0 17 16 2 0 17 7 1 0 18 7 2 0 19 18 1 0 20 19 2 0 20 16 1 0 20 1 1 0 21 1 2 0 22 2 1 0 22 1 1 0 23 22 1 0 2 24 1 1 25 3 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 11 1 0 34 12 1 0 35 15 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 23 1 0 40 23 1 0 41 23 1 0 M END > (544) 58D_5OA4_A_402 > (544) -648011.9137287925 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -3.2906 -2.9472 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 -2.4988 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 -2.0267 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -1.1819 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -1.1432 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -0.6675 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.9169 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 1.0337 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 -0.1829 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -0.2041 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 0.3646 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -0.5059 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 2.2554 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 2.4565 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 1.6222 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 1.2566 -0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9814 1.8904 -0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7405 1.3065 -0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 0.5581 -0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.6803 0.4921 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -1.6469 -0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 -4.0054 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -3.2079 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 -2.3644 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -2.1475 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -0.8019 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 0.0243 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -1.6621 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.8410 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 3.1982 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 1.9235 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 1.9296 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 3.5111 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 2.5330 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 0.8367 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 1.4249 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 2.5760 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.3724 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 1.4990 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -0.0714 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 2 1 0 6 3 2 0 7 4 2 0 9 8 2 0 9 4 1 0 10 6 1 0 10 5 2 0 11 7 1 0 12 9 1 0 14 13 1 0 16 15 1 0 16 13 1 0 16 10 1 0 17 15 1 0 17 14 1 0 18 11 2 0 18 8 1 0 19 12 1 0 20 17 1 0 20 11 1 0 21 12 2 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 16 36 1 6 17 37 1 6 38 19 1 0 39 19 1 0 40 20 1 0 M END > (545) 58G_5D9F_A_301 > (545) -564377.6673394855 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -0.5842 0.3001 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -1.5171 0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6505 -0.6711 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -0.6572 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 1.9539 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -2.2811 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 1.7154 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 1.2669 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -0.0396 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 1.3364 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 0.0249 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -3.4870 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -1.5470 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -0.1613 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 0.3568 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 2.5851 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 2.0769 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 0.7085 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 0.9367 -2.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.7694 -1.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -1.1575 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -2.2869 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -1.3513 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 0.0615 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -1.6779 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 2.9730 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 2.0945 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 1.7479 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -0.5793 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 1.8775 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -2.0870 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -0.3258 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 3.6487 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 2.7293 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -0.5223 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -1.0181 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -2.2020 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 2 1 0 8 5 2 0 9 8 1 0 9 4 2 0 10 5 1 0 11 10 2 0 11 4 1 0 11 3 1 0 12 6 2 0 13 6 1 0 14 13 1 0 15 14 2 0 15 7 1 0 16 7 2 0 17 16 1 0 18 17 2 0 18 14 1 0 18 1 1 0 19 1 2 0 20 2 1 0 20 1 1 0 21 20 1 0 2 22 1 6 23 3 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 13 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 21 1 0 36 21 1 0 37 21 1 0 M END > (546) 58K_5DAW_A_403 > (546) -576100.9993737563 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.6856 1.8483 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -0.0412 -0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8259 -1.2583 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -2.3005 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -1.1677 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -0.2648 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 0.7599 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.9417 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.5119 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -0.9545 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -1.5110 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.8046 1.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 0.1193 1.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 0.6003 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 0.3239 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 1.5035 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 1.8033 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 1.3599 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 2.8345 -1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 1.2294 -0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -0.0379 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -1.0745 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -2.1303 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -2.7514 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -0.7272 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.5239 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -2.1056 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -3.1261 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -0.3482 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -0.1679 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 -0.2493 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 1.8540 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 2.4070 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 1.6845 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 2 1 0 8 5 2 0 9 8 1 0 9 4 2 0 10 5 1 0 11 10 2 0 11 4 1 0 11 3 1 0 12 6 2 0 13 6 1 0 14 13 1 0 15 14 2 0 15 7 1 0 16 7 2 0 17 16 1 0 18 17 2 0 18 14 1 0 18 1 1 0 19 1 2 0 20 2 1 0 20 1 1 0 2 21 1 1 22 3 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 13 1 0 31 15 1 0 32 16 1 0 33 17 1 0 34 20 1 0 M END > (547) 58L_5DAX_A_403 > (547) -551420.9895558392 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.8535 -1.5935 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -0.2195 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 -0.1021 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 0.8887 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -0.1200 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 0.7746 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -1.0170 -0.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -0.7070 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 0.4308 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.1441 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 0.4452 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -0.8848 0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -1.8832 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7135 -3.2406 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -1.5274 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 -0.5561 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 -0.8069 0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 0.6236 0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 1.1845 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 2.5678 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 3.2427 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 2.5212 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -1.6781 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -2.3699 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -1.7402 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 0.8749 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -0.2339 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -0.8647 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 1.8700 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 0.8198 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 0.7890 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 1.5760 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.2791 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.2486 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -1.9354 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -4.0228 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -3.2408 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -3.4683 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -2.4182 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -1.0852 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 1.2788 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 3.1147 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 4.3153 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 3.0244 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 19 11 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 10 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 3 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 4 1 0 32 6 1 0 33 8 1 0 34 12 1 0 13 35 1 1 36 14 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 22 1 0 M END > (548) 58N_5DBM_C_1201 > (548) -599885.2753343352 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 1.9757 3.2213 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 2.1642 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 2.5264 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 3.8032 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 4.4896 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -1.8007 -0.7210 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 -0.9773 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -0.3060 -1.6927 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 -1.7843 -0.4491 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -0.0834 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 1.0108 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 2.6610 0.8071 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 0.9087 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 4.6949 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.6242 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 1.8922 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 0.7939 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 0.8784 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.9454 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 1.9632 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 0.9055 -0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -0.3681 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -1.2419 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 -1.0555 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -2.1546 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -2.7916 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -2.4769 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -1.6467 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 -1.4951 2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -2.1903 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -2.2329 2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -2.2273 2.4403 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -2.8266 0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -3.3851 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -2.3848 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -1.2944 -1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -2.8412 -2.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 0.3426 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -0.7292 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.0181 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 5.7173 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 0.6583 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 2.8692 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -0.1735 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 0.8811 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 0.0415 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 1.8065 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 2.8422 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.0751 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9206 2.9099 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 1.9218 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 -0.8955 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -0.1417 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -0.4197 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 -2.3357 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -3.4673 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -0.9238 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -4.3189 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 -3.5878 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -2.1982 -3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.6776 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 7 1 0 11 10 1 0 12 11 1 0 12 1 1 0 13 11 2 0 13 2 1 0 14 5 2 0 14 4 1 0 15 3 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 1 0 21 20 1 0 21 18 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 24 1 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 3 0 33 30 1 0 33 27 1 0 34 33 1 0 35 34 1 0 36 35 2 0 37 35 1 0 38 10 1 0 39 10 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 17 1 0 45 17 1 0 46 18 1 0 47 18 1 0 48 19 1 0 49 19 1 0 50 20 1 0 51 20 1 0 52 22 1 0 53 22 1 0 54 24 1 0 55 25 1 0 56 26 1 0 57 29 1 0 58 34 1 0 59 34 1 0 60 37 1 0 61 37 1 0 M END > (549) 58R_5DB2_A_601 > (549) -1333225.5010276157 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 0.8975 3.9582 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 2.8103 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.2533 -0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 0.9295 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 1.7501 0.8025 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.6080 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 2.0241 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 1.7267 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 2.5770 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 2.2637 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 1.1113 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 0.5713 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 0.2538 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -0.8645 -1.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -1.7620 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -2.6462 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -3.3265 -0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -4.0815 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -3.2529 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -2.8392 1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -1.5610 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -0.6281 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 -1.3490 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -0.1089 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -0.0028 -1.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 1.2224 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 3.0910 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 1.4341 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 3.4809 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 2.9276 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 0.8551 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -0.0684 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -1.2394 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 -2.3873 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -3.3681 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -2.0219 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -4.8407 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -4.5776 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -3.8761 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -2.3711 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -2.1549 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 -0.8496 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 2.0234 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 1.4446 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 1.1391 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 1 0 6 4 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 8 1 0 13 12 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 22 6 1 0 23 21 1 0 24 23 1 0 24 4 1 0 25 24 2 0 26 25 1 0 27 7 1 0 28 7 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 15 1 0 35 16 1 0 36 16 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 23 1 0 42 25 1 0 43 26 1 0 44 26 1 0 45 26 1 0 M CHG 2 1 -1 25 1 M END > (550) 58T_5ANU_A_1158 > (550) -774818.1015621912 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -0.7683 -4.6323 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -3.2296 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 0.4305 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -4.5181 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -3.0759 -1.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -2.0566 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 1.3423 1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -1.0869 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 0.9407 -0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -1.7888 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 2.1278 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 0.3954 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6745 -0.9323 0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 0.6942 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 1.2820 0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 1.4517 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 1.8477 2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 1.0429 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 1.9952 -1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 2.5590 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 2.1820 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 1.2237 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.6592 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 0.7959 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -0.5365 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 -0.0031 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 1.6773 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -4.4647 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -5.6237 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -3.8972 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -5.2603 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -4.6743 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -1.9857 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -1.3969 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 2.0162 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 2.1250 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 1.3322 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 2.9212 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.6574 3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 2.2770 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 3.2964 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 2.6106 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -0.0586 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -1.3111 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -0.3265 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 2.7378 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 4 1 1 0 5 2 1 0 6 2 1 0 8 6 2 0 10 8 1 0 10 5 2 0 12 9 1 0 12 8 1 1 14 12 1 0 14 7 1 0 14 3 2 0 16 11 1 0 16 9 2 0 16 7 1 0 17 7 1 0 18 12 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 22 1 0 25 24 1 0 25 13 2 0 26 15 2 0 26 13 1 0 27 15 1 0 27 24 2 0 28 1 1 0 29 1 1 0 30 1 1 0 31 4 1 0 32 4 1 0 33 6 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 25 1 0 45 26 1 0 46 27 1 0 M END > (551) 591_3S7L_A_1 > (551) -749746.6640119149 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -2.1610 3.4172 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 2.2654 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 1.0309 -2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.1667 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 0.9744 1.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 0.2408 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9143 3.0718 1.8227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 2.0789 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -1.0561 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -1.6497 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -2.8412 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -3.4518 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -2.8571 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -1.6654 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -0.0074 0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2682 -0.8223 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -1.0264 -1.1968 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4903 0.3262 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 1.1364 -0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5908 1.3462 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.3883 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 -0.9654 1.2925 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2104 -1.7811 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -0.7585 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 4.3188 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 3.2462 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 3.5409 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 2.7839 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 3.6707 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -1.1619 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -3.2942 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 -4.3832 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 -3.3218 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 -1.2048 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -0.3031 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -1.7955 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.6110 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 0.8653 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.1818 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 2.1133 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 1.9420 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 1.8922 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 0.9719 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 0.2459 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.5061 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -1.9470 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -2.7572 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -1.7270 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -0.1847 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 6 5 1 0 6 4 1 0 8 7 1 0 8 5 2 0 8 2 1 0 6 9 1 1 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 6 1 0 15 16 1 6 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 15 1 0 21 19 1 0 22 21 1 0 23 22 1 0 23 17 1 0 24 22 1 0 24 15 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 16 1 0 36 16 1 0 17 37 1 6 38 18 1 0 39 18 1 0 19 40 1 6 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 22 45 1 1 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 M END > (552) 593_3IND_A_1 > (552) -638452.8803531952 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -1.0765 -2.1710 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 0.6347 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 1.1315 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -1.1416 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -0.6114 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -1.9080 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8178 -0.9738 1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -0.3696 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 0.5875 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3004 0.8799 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1668 0.3957 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 0.9630 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -1.4677 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -0.6800 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 0.6059 0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 1.3137 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 2.6951 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 3.4373 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 2.8388 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 1.4845 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 0.7304 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -0.6244 -0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -1.4757 -0.5863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -2.6284 -0.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -2.6099 -0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -1.3510 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 0.1541 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 0.4100 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -3.1792 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 -0.4571 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 1.1105 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 2.2254 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 0.8248 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 -2.7074 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4141 1.9627 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 0.3713 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2043 0.7046 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1168 -0.7020 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.4455 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 3.1498 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 4.5000 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 3.4387 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 0.9899 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 0.9413 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 1.4135 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 1 2 0 6 5 2 0 6 1 1 0 8 7 2 0 8 5 1 0 9 8 1 0 9 3 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 2 1 0 13 4 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 22 1 0 26 14 1 0 27 4 1 0 28 27 2 0 28 5 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 6 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 13 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 44 27 1 0 45 28 1 0 M END > (553) 59B_5DCZ_A_1203 > (553) -796202.63572605 $$$$ RDKit 3D 65 69 0 0 0 0 0 0 0 0999 V2000 -1.8678 5.3483 -1.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -2.5922 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -3.4075 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 -3.2795 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -0.1795 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 1.9412 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 1.9480 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 0.4714 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 4.4516 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 5.6366 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 0.7211 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 -0.0584 -0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5161 0.7950 -1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -1.1725 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -2.4982 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -3.5019 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -3.1956 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -1.8677 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -1.5964 0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -0.3980 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 0.6947 0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -0.5547 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -1.7405 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -1.5020 1.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -2.9096 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -3.1157 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 -3.4825 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -3.7614 -2.8089 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -2.9962 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 0.5267 1.5959 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9246 0.5881 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 2.5758 1.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 3.6800 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 4.0587 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 4.6262 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 6.0608 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -0.8629 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 5.4436 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -2.3466 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -3.4575 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -3.5703 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -3.3457 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.8774 3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 2.5816 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 2.1877 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 2.3118 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 6.0096 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 0.0581 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9905 1.5239 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 1.1511 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9028 -0.4880 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 1.1859 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 -2.7456 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -4.5322 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -3.9796 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -2.3968 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -3.0485 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -2.8360 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 0.0412 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 1.0708 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.4091 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 1.1695 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 4.1235 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 6.8113 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 0.1591 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 8 5 2 0 9 1 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 22 8 1 0 23 22 2 0 24 23 1 0 24 5 1 0 24 2 1 0 25 2 1 0 26 25 1 0 26 3 2 0 27 4 2 0 27 3 1 0 28 27 1 0 29 25 2 0 29 4 1 0 30 6 1 0 30 5 1 0 31 30 1 0 32 7 1 0 32 6 1 0 33 32 1 0 33 9 1 0 34 33 2 0 35 9 2 0 35 10 1 0 36 1 1 0 36 10 2 0 37 18 2 0 37 14 1 0 38 1 1 0 39 2 1 0 40 2 1 0 41 3 1 0 42 4 1 0 43 6 1 0 44 6 1 0 45 7 1 0 46 7 1 0 47 10 1 0 48 11 1 0 49 11 1 0 50 11 1 0 12 51 1 6 52 13 1 0 53 15 1 0 54 16 1 0 55 17 1 0 56 19 1 0 57 26 1 0 58 29 1 0 30 59 1 1 60 31 1 0 61 31 1 0 62 31 1 0 63 35 1 0 64 36 1 0 65 37 1 0 M END > (554) 59D_5DE1_B_502 > (554) -1056932.7554432452 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 6.5902 0.9643 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 1.6223 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 0.9388 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.1484 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 1.7104 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.7279 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6426 1.4407 -0.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -0.0344 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 0.1647 1.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 -0.7370 2.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -1.4848 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -2.5691 2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -1.0791 0.9082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -1.5580 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -2.9294 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -3.4063 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -2.5215 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -3.0900 -2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -2.2482 -2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.1572 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.6611 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.8100 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 1.6038 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 1.1587 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 0.0148 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 0.1667 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 1.3409 1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.9795 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 3.2064 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 3.6265 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 2.8426 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 0.1585 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8245 0.5443 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 1.7160 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 2.2454 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 2.4254 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 0.0079 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -3.5332 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -2.3691 3.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -2.6196 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -3.6195 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -4.4653 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 -2.9127 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -1.5926 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -1.6404 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -0.4456 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.8114 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -0.4841 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6610 1.6989 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 3.8099 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 4.5787 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 3.1901 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 13 8 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 2 0 21 14 1 0 22 21 1 0 22 7 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 1 0 28 24 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 23 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 5 1 0 36 5 1 0 6 37 1 6 38 12 1 0 39 12 1 0 40 12 1 0 41 15 1 0 42 16 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 25 1 0 48 26 1 0 49 27 1 0 50 29 1 0 51 30 1 0 52 31 1 0 M END > (555) 59E_5DFD_A_501 > (555) -871917.2545187251 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 0.3558 -1.1113 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 0.2423 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 0.8820 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 0.2640 -2.0615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -1.7437 -1.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 1.7677 0.1387 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 0.4848 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 0.5039 0.9632 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -0.0091 -0.9082 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -0.3130 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -0.3804 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -1.8865 -0.4264 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 0.6392 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -0.9816 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 2.1110 -0.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 2.6227 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 2.4974 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 2.5199 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 1.7985 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 1.4296 0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 0.1871 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -1.2503 0.3430 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -0.0700 1.7877 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -1.3588 1.8049 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -2.1218 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -3.5692 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 0.1780 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -1.3142 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 1.6454 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -1.4344 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 3.6667 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 2.0288 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 3.4117 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 2.2562 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 2.2592 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 3.6032 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 0.8977 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 2.4555 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -3.7475 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -3.9187 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -4.1179 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 7 1 0 11 10 1 0 12 11 1 0 12 1 1 0 13 11 2 0 13 2 1 0 14 5 2 0 14 4 1 0 15 3 1 0 16 15 1 0 17 16 1 0 18 15 1 0 19 18 1 0 20 19 1 0 20 17 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 23 1 0 25 24 2 0 25 22 1 0 26 25 1 0 27 10 1 0 28 10 1 0 29 13 1 0 30 14 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 26 1 0 40 26 1 0 41 26 1 0 M END > (556) 59K_5DD9_A_601 > (556) -1258785.81596897 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5742 1.2481 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 1.9460 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 1.5029 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 0.1709 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -0.6309 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -1.9091 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -1.9892 -0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -0.6920 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -0.0844 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -0.7806 0.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.1671 -0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6677 0.8467 0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1803 0.5807 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2745 -0.9174 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3160 -1.8010 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -1.2337 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.1721 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 1.3297 -0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 3.0179 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -2.7445 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -1.7786 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.2870 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.3264 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 0.5708 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 0.7976 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -1.0979 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -1.6247 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -1.5933 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -2.8442 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 2.2629 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 2.1672 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (557) 5AD_4S27_A_703 > (557) -557828.75131747 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5715 1.2493 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 1.9470 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 1.5038 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.1719 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -0.6299 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.9079 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 -1.9878 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -0.6907 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 -0.0830 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -0.7796 0.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -0.1657 -0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6679 0.8479 0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1793 0.5777 0.4555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2690 -0.9214 0.1339 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2914 -1.8026 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -1.2315 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 2.1736 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 1.3219 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 3.0188 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -2.7433 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -1.7765 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 -0.2859 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 0.3282 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 0.5745 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 0.7957 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -1.1088 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -2.8462 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -1.6295 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -1.5896 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 2.2669 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 2.1610 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (558) 5AD_5B7Q_B_301 > (558) -557821.7483853075 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 3.5734 -1.2488 0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -1.9460 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -1.5024 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -0.1707 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 0.6315 -0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 1.9091 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 1.9885 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 0.6914 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 0.0833 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.7791 0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 0.1700 -0.6998 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6686 -0.8480 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1811 -0.5821 0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2744 0.9178 0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3172 1.7947 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 1.2379 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -2.1722 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -1.3256 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -3.0176 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 2.7447 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 1.7766 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 0.2855 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -0.3189 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.5758 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -0.8044 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 1.1018 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 1.5827 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 2.8395 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 1.6162 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -2.2632 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -2.1633 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (559) 5AD_5EXK_C_403 > (559) -557829.3934706087 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 3.5731 -1.2486 0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -1.9464 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.5033 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.1714 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 0.6304 -0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 1.9085 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.9885 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 0.6913 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.0838 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 0.7804 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 0.1670 -0.7023 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6677 -0.8474 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1797 -0.5798 0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2724 0.9189 0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3076 1.8010 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 1.2337 -0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -2.1727 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -1.3265 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 -3.0182 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 2.7439 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 1.7782 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 0.2875 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -0.3258 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 -0.5731 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 -0.7975 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 1.1019 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 2.8445 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 1.6253 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 1.5914 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -2.2645 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -2.1646 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (560) 5AD_5FEZ_A_408 > (560) -557829.4393093341 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 3.5743 -1.2484 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -1.9460 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -1.5028 -0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -0.1709 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 0.6310 -0.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 1.9091 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 1.9889 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 0.6918 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 0.0840 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 0.7803 0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 0.1677 -0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6685 -0.8471 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1810 -0.5810 0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2744 0.9177 0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3159 1.7994 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 1.2345 -0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -2.1722 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 -1.3282 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -3.0179 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 2.7446 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 1.7779 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 0.2870 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.3249 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -0.5722 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -0.7995 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 1.0995 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 1.5909 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 2.8431 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 1.6221 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 -2.2630 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 -2.1659 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (561) 5AD_5HR7_B_502 > (561) -557826.5582861325 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5730 1.2487 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.9463 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 1.5031 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 0.1713 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -0.6306 -0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.9086 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -1.9885 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -0.6914 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -0.0837 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 -0.7802 0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -0.1675 -0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6677 0.8474 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1798 0.5802 0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2726 -0.9187 0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3087 -1.7998 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -1.2344 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 2.1726 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 1.3263 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 3.0181 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -2.7441 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -1.7777 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5248 -0.2869 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 0.3248 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 0.5733 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 0.7989 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.1021 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 -1.5895 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -2.8436 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -1.6238 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 2.2641 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 2.1643 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (562) 5AD_5VSM_A_402 > (562) -557828.0967226923 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5744 1.2482 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 1.9458 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 1.5025 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 0.1707 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -0.6313 -0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -1.9092 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -1.9889 -0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 -0.6918 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -0.0841 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -0.7805 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.1693 -0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6679 0.8473 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1806 0.5823 0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2757 -0.9166 0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3235 -1.7967 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -1.2372 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 2.1719 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.3291 -0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 3.0175 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -2.7447 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 -1.7780 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 -0.2871 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.3209 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 0.5733 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 0.8022 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -1.0972 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -2.8408 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.6168 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.5891 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 2.2622 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 2.1666 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (563) 5AD_5YRV_A_605 > (563) -557828.7269072842 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5751 1.2477 0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 1.9459 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 1.5030 -0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 0.1710 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -0.6306 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.9090 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -1.9893 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -0.6922 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -0.0849 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 -0.7817 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.1667 -0.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6676 0.8466 0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1802 0.5809 0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2753 -0.9168 0.1247 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3205 -1.8018 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -1.2336 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 2.1721 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 1.3313 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 3.0178 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -2.7443 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6497 -1.7795 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -0.2885 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 0.3273 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 0.5699 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 0.7967 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -1.0954 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -2.8447 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.6255 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 -1.5957 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 2.2626 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 2.1692 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (564) 5AD_5YSN_A_501 > (564) -557822.3835832224 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5739 1.2484 0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 1.9462 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 1.5030 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 0.1711 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.6307 -0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 -1.9088 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -1.9889 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -0.6917 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -0.0841 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -0.7807 0.3486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -0.1669 -0.7012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6678 0.8470 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1802 0.5803 0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2736 -0.9180 0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3127 -1.8012 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -1.2335 -0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 2.1724 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.3284 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 3.0181 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.7443 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 -1.7781 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -0.2873 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 0.3265 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 0.5718 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 0.7975 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -1.0995 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 -1.5929 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.8445 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -1.6252 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 2.2636 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 2.1662 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 13 1 0 19 2 1 0 20 6 1 0 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 13 25 1 1 14 26 1 6 27 15 1 0 28 15 1 0 29 15 1 0 30 17 1 0 31 18 1 0 M END > (565) 5AD_6HTO_A_503 > (565) -557828.5369699679 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.5759 2.0581 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 0.9546 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 0.6542 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 -0.5872 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -0.8530 0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -1.6539 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -0.1623 -0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 -1.3877 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 0.1407 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0478 -1.0237 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -0.6216 -0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2699 -1.8130 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -1.4322 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.4314 0.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3707 1.3222 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 1.0964 0.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1274 2.3762 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -1.7987 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 -0.1027 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -2.1921 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.6577 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.1344 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -2.5755 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -2.2486 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.6080 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -0.0836 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 2.1289 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 1.1293 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 2.7231 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 2 1 0 8 7 1 0 8 6 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 14 1 0 16 9 1 0 17 16 1 0 18 5 1 0 19 5 1 0 20 8 1 0 9 21 1 6 11 22 1 6 23 12 1 0 24 12 1 0 25 13 1 0 14 26 1 1 27 15 1 0 16 28 1 1 29 17 1 0 M END > (566) 5AE_4QD3_A_201 > (566) -569679.985869287 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.1911 -1.7093 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 1.7731 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 0.6798 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 1.6089 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.9580 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.9928 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -0.7806 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 0.2780 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -1.1320 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -0.6150 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 0.3210 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 0.1248 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -2.5953 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -1.5666 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 2.7682 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 0.8181 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.4663 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -1.8174 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 2.0622 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -1.7765 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 8 6 1 0 8 5 2 0 9 5 1 0 10 7 2 0 10 3 1 0 10 1 1 0 11 7 1 0 11 4 2 0 12 11 1 0 12 9 1 0 12 6 2 0 13 1 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 6 1 0 20 7 1 0 M END > (567) 5AO_5N3O_A_404 > (567) -334377.5611816014 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 1.5334 -3.1529 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.0249 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -1.3776 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -2.7451 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 0.3384 -0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.1995 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -0.4375 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -1.8113 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -2.5410 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 -1.9006 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.5226 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 0.1772 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 0.1971 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 0.7298 -0.7205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 2.0393 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 2.8794 -0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 2.3824 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 2.4082 -0.8405 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 0.7392 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -0.2485 -1.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 -3.2256 -1.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -3.6086 -1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -1.8971 -0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 1.1950 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0049 1.0989 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 0.9943 -0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9547 -0.3801 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -1.3773 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 1.2653 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3472 2.6101 1.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.8578 1.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1231 1.5427 2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -3.8967 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 1.2726 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 0.1428 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -2.3150 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -3.6131 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -2.4777 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 1.2072 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -0.3250 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 0.8309 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 -0.8149 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 0.1517 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 3.3969 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 1.6733 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -4.2214 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -2.6067 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 2.2190 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 1.7679 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -0.2732 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 -0.6524 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -1.6168 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 0.6803 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 3.1844 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -0.2179 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 2.3085 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 1 0 19 5 1 0 20 19 2 0 20 3 1 0 21 4 1 0 22 4 1 0 22 1 2 0 23 2 2 0 23 1 1 0 24 5 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 26 1 0 30 29 1 0 31 29 1 0 31 24 1 0 32 31 1 0 33 1 1 0 34 6 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 17 1 0 45 17 1 0 46 21 1 0 47 21 1 0 24 48 1 1 26 49 1 6 50 27 1 0 51 27 1 0 52 28 1 0 29 53 1 1 54 30 1 0 31 55 1 1 56 32 1 0 M END > (568) 5AQ_5DHP_A_303 > (568) -1180061.9787474705 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 0.0875 1.6998 1.0684 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4246 2.3677 0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 2.5691 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 0.3709 1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 1.6273 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 1.6980 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.3968 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2467 -0.1947 -1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.7006 0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2574 -1.4853 0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -1.4909 0.3642 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0033 -2.8409 0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -1.2539 -1.1281 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0504 -0.9754 -1.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.0919 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.1818 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -0.9026 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 -1.3769 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 -0.7949 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -2.4838 0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -3.0834 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -2.7372 0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -1.6308 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 3.7526 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 3.9204 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 1.7491 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 2.5361 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 1.9051 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 0.6418 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -0.2729 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -2.4009 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -1.0343 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -3.2320 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -2.1521 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 0.7736 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -1.1271 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.1066 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -3.9723 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 4.2167 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 4.2095 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 4.9766 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 3.4440 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 3.4615 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 17 1 0 23 14 1 0 24 2 1 0 25 24 1 0 26 2 1 0 27 6 1 0 28 6 1 0 7 29 1 6 9 30 1 1 31 10 1 0 11 32 1 1 33 12 1 0 13 34 1 6 35 15 1 0 36 19 1 0 37 19 1 0 38 21 1 0 39 24 1 0 40 24 1 0 41 25 1 0 42 25 1 0 43 25 1 0 M END > (569) 5AS_1RZY_A_301 > (569) -1033557.980780181 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 0.0270 -0.9129 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -1.7374 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -2.1801 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -0.1888 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 1.0047 -2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 1.4859 -0.8452 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9999 2.9203 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 2.0475 -0.2982 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2575 1.4798 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5095 3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -2.9481 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -3.1155 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -2.4583 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 1.2396 0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -1.8412 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -1.0221 -0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 0.3654 -2.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.5528 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -2.1885 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -1.4542 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 1.0093 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 1.1777 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 0.1682 3.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 0.5431 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 1.1801 0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.8258 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 0.0209 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 3.1562 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -0.5068 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 0.3080 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 1.8329 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 0.8261 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 3.6790 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 3.2233 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 2.2122 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 0.2485 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -3.7066 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -2.4277 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -2.6615 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -1.2421 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -2.1053 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.3182 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.4482 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -0.3717 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 0.3188 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -0.6584 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 3.8240 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 3.5044 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 3.1452 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 6 1 0 9 8 1 0 11 3 1 0 12 11 2 0 13 12 1 0 15 13 2 0 15 3 1 0 16 15 1 0 17 5 1 0 18 17 1 0 18 16 2 0 18 1 1 0 19 2 1 0 20 19 1 0 20 4 1 0 21 4 2 0 22 10 2 0 22 9 1 0 23 10 1 0 24 23 2 0 25 24 1 0 25 9 2 0 26 21 1 0 26 14 1 0 27 14 2 0 27 4 1 0 28 26 1 0 29 1 1 0 30 5 1 0 31 5 1 0 6 32 1 1 33 7 1 0 34 7 1 0 8 35 1 6 36 10 1 0 37 12 1 0 38 13 1 0 39 19 1 0 40 20 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 27 1 0 47 28 1 0 48 28 1 0 49 28 1 0 M END > (570) 5AY_5DH5_B_803 > (570) -774384.8820458435 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7746 -0.2985 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -0.6277 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.0170 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -2.3758 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.3807 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.7096 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.0601 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.0434 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 1.0426 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -0.2023 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 0.0735 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 -1.0579 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.3495 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -0.5181 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 0.6083 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.9031 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -1.6472 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0835 -2.6598 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -2.8382 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 2.4716 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 3.0817 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 1.8122 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.7008 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.2277 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -0.7466 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 1.2590 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 1.7742 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 10 3 2 0 11 5 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 2 1 0 18 4 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 9 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 M END > (571) 5B2_3E63_A_1 > (571) -418380.5359119587 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -3.7287 2.3990 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.6532 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 0.3122 1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 0.9591 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -1.0738 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 0.3894 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 0.5492 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -1.9341 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -1.2473 -2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 -0.9602 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 0.9725 0.5747 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.2769 -0.1530 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -0.4598 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.0613 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.3782 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 0.5689 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 0.2387 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 0.9109 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 2.1644 -1.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 0.1221 -0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -1.0612 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -1.0471 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -2.0051 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -1.6506 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 0.9520 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 1.5098 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9804 -0.8165 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 -0.3922 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 -2.0874 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 1.0949 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 -2.9567 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -1.8077 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -1.7520 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5016 -0.5520 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 -1.1436 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 -2.2586 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -0.4452 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -0.9927 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 1.5517 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 2.5261 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 2.8264 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -1.8100 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -2.9869 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3753 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 7 4 1 0 10 5 1 0 10 9 1 0 10 8 1 0 10 6 1 0 11 7 1 0 11 6 1 0 11 3 2 0 11 1 2 0 12 7 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 1 0 20 18 2 0 21 20 1 0 22 17 2 0 22 21 1 0 23 22 1 0 24 23 2 0 24 15 1 0 25 2 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 12 1 0 38 13 1 0 39 16 1 0 40 19 1 0 41 19 1 0 42 21 1 0 43 23 1 0 44 24 1 0 M END > (572) 5B3_3E64_A_1 > (572) -896257.0118012325 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 -0.6950 0.2600 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -0.6083 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.3512 -1.8223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 1.5213 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 2.4680 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 2.0310 -0.3930 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 0.6329 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -0.0442 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 -1.1361 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -1.5279 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -0.8409 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 0.2467 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 0.3745 -1.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -0.2544 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 0.6160 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.3611 -1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -1.5177 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -2.4660 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -2.0287 -0.4023 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.6354 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 0.0440 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 1.1309 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 1.5159 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 0.8272 2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -0.2557 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 -0.3677 -1.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 3.3970 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 2.3972 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -1.6784 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -2.3800 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.1474 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 0.7931 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -0.3154 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 0.9609 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -3.3960 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -2.3936 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.6744 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 2.3638 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 1.1286 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -0.8035 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 0.3250 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.9494 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 3 0 4 1 2 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 8 1 0 14 1 1 0 15 14 1 0 16 15 3 0 17 14 2 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 21 1 0 27 5 1 0 28 5 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 18 1 0 36 18 1 0 37 22 1 0 38 23 1 0 39 24 1 0 40 25 1 0 41 26 1 0 42 26 1 0 M END > (573) 5BM_3EQH_A_1 > (573) -1142872.340818619 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -4.6595 0.7411 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 1.0644 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 0.1458 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -1.0859 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.4016 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -0.4894 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -2.3226 -0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 2.6337 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 2.1511 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 0.5724 0.1267 S 0 0 2 0 0 6 0 0 0 0 0 0 0.3087 -0.4742 0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 1.8152 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.8390 -1.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 0.6679 -0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8500 -0.2297 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -1.7059 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -1.9321 0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9502 -1.1448 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -1.5948 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 0.0881 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4012 1.4471 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 2.0095 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.7769 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -2.3599 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -0.7393 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 1.9022 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 2.5890 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 3.5591 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 2.7188 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 2.3247 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 0.5578 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 0.0283 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -0.0762 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -2.0157 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.3325 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -3.0017 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -1.8028 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -0.8140 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 0.8042 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -0.1856 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 9 8 1 0 10 3 1 0 11 10 2 0 12 10 2 0 10 13 1 6 14 9 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 19 11 1 0 19 7 2 0 20 18 1 0 20 14 1 0 21 1 1 0 22 2 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 8 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 14 31 1 1 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 17 36 1 1 37 18 1 0 38 18 1 0 39 20 1 0 40 20 1 0 M CHG 2 8 1 13 -1 M END > (574) 5C3_4BV5_A_1081 > (574) -802891.900144142 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -6.7060 1.0733 -1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 0.6554 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 0.0112 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -0.4327 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -0.2439 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.6840 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 0.3720 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 0.1376 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 1.1534 2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 2.4330 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 3.4623 2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 2.6831 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.6640 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -1.9436 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -2.3304 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -3.4204 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -3.7967 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -3.0916 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -1.9796 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -1.3126 -0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 0.0114 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 1.0019 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 2.3132 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 2.6668 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 1.6927 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.3790 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -1.6242 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -3.0484 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 0.4190 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 0.8578 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1560 1.5077 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 -0.1279 -2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -0.9148 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -0.8466 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 0.9546 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 3.1486 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 3.6818 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 1.8658 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -3.9648 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -4.6479 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -3.3936 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 -1.8468 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 0.7493 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 3.0657 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 3.6932 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 1.9576 -3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 -0.3780 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -0.8097 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -3.2909 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -3.9502 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -2.7727 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 0.5838 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6315 1.3641 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 19 2 0 27 15 1 0 28 14 1 0 29 5 1 0 30 2 1 0 30 29 2 0 31 1 1 0 32 3 1 0 33 4 1 0 34 8 1 0 35 9 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 20 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 25 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 28 1 0 51 28 1 0 52 29 1 0 53 30 1 0 M END > (575) 5C4_5DL4_A_601 > (575) -783633.8439902281 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 2.9350 2.3957 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 1.4541 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 0.1085 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -0.2897 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.6414 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 1.9858 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 0.2481 0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9225 0.5256 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.1661 -0.9868 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1186 0.7363 0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2903 0.4879 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 0.9787 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -1.3470 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -1.5346 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -0.1254 0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4448 2.2211 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 0.3529 -0.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 1.8872 -0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -1.7648 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -2.2073 -0.8303 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -2.1233 1.3020 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 -2.5148 0.0075 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 3.4402 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -0.6340 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 2.7348 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -0.8180 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 -0.0472 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 1.5843 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 0.5859 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -0.5802 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.9890 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 2.0555 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 0.7761 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -1.8783 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -1.7418 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -2.1479 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7507 -2.0195 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 -0.1146 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 2.5818 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 2.8052 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 2.3903 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 0.2907 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 1.1388 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 9 1 0 14 13 1 0 15 14 1 0 15 10 1 0 10 16 1 6 17 15 1 0 18 2 1 0 19 4 1 0 20 19 1 0 21 19 1 0 22 19 1 0 23 1 1 0 24 3 1 0 25 6 1 0 7 26 1 1 27 8 1 0 28 8 1 0 9 29 1 6 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 15 38 1 1 39 16 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 18 1 0 M END > (576) 5CE_5DIG_A_601 > (576) -697300.9935777305 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -0.8714 0.1825 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -0.0916 -0.9743 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0449 0.5694 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2295 0.3144 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 0.7077 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.5826 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -1.6540 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -0.2052 0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3956 0.3163 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 2.0656 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 1.0660 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -2.0586 0.3774 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -1.5059 0.0975 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 -0.0919 0.2298 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8058 1.5149 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 0.2246 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -0.7847 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 -0.5123 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 0.7846 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 1.7986 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 1.2264 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -0.4359 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.3142 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 -0.7444 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 0.8748 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 0.5021 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 1.7760 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -2.1328 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -2.0237 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -2.2629 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -2.0881 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -0.1382 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 0.2186 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 2.5883 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 2.2491 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 2.4839 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 0.2541 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -1.1537 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 2.3237 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 2.8042 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 1 0 8 3 1 0 9 8 1 0 3 10 1 6 14 5 1 0 14 1 1 0 16 15 2 0 16 14 1 0 17 16 1 0 17 12 1 0 18 17 2 0 18 13 1 0 19 18 1 0 19 11 1 0 20 19 2 0 20 15 1 0 21 1 1 0 22 1 1 0 2 23 1 6 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 8 32 1 1 33 9 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 14 38 1 1 39 15 1 0 40 20 1 0 M END > (577) 5CK_5DID_A_601 > (577) -610281.6923769183 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -1.5989 -1.2833 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -2.0144 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -1.3753 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -3.3060 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -3.1394 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -1.7867 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -1.9147 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -3.2260 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -3.3294 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 0.7268 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 2.1305 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 2.4345 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 3.6359 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 1.1737 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 0.0085 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 0.7549 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 0.1234 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -1.8486 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 1.4187 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 0.8099 -0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 2.9960 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 3.3552 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.9944 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.4379 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.5004 -0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -3.0929 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -1.9638 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.5132 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -4.2646 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -3.9681 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -3.1665 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -0.8440 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -2.6049 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -1.8740 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -1.0796 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -4.0591 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -4.2607 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -2.5023 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -3.3002 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 0.0155 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 1.4261 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 4.5879 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 1.8334 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 2.0020 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 0.1890 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 4.0457 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 7 6 1 0 8 7 1 0 8 4 1 0 9 8 1 0 12 11 1 0 13 12 2 0 15 10 1 0 15 3 2 0 16 15 1 0 17 16 2 0 17 1 1 0 18 6 1 0 18 5 1 0 18 1 1 0 19 10 1 0 20 17 1 0 20 11 1 0 21 11 2 0 22 13 1 0 23 22 2 0 23 14 1 0 24 23 1 0 24 12 1 0 25 14 3 0 26 2 1 0 27 3 1 0 28 4 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 9 1 0 40 10 1 0 41 10 1 0 42 13 1 0 43 16 1 0 44 19 1 0 45 20 1 0 46 22 1 0 M END > (578) 5CN_2I1M_A_1000 > (578) -707433.095001831 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 3.5540 -1.4605 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 -0.4025 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 0.8760 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.1156 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 0.0484 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -1.2238 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.2473 -0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5057 -0.0378 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 0.1220 0.9648 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6573 -0.6248 -0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8746 -0.3520 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.6318 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 1.5779 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 1.5266 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 0.0441 -0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0150 -0.5253 0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -2.1271 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -0.5673 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 2.5256 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -2.4633 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 1.6860 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -2.0608 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.2849 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 0.6338 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.0577 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 -0.2861 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 0.6917 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 -0.9693 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -1.6855 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -0.4175 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 2.1659 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 2.0433 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 2.1184 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 1.9120 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -0.0829 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.3954 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -2.3316 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -2.6080 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -2.5723 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 -1.4982 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 2.6081 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 2.8543 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 3.1991 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 9 1 0 14 13 1 0 15 14 1 0 15 10 1 0 16 15 1 0 10 17 1 1 18 2 1 0 19 4 1 0 20 1 1 0 21 3 1 0 22 6 1 0 7 23 1 6 24 8 1 0 25 8 1 0 9 26 1 1 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 15 35 1 6 36 16 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 19 1 0 M END > (579) 5CQ_5DI7_B_601 > (579) -510348.8341838773 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 3.0821 1.7607 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 0.5781 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 -0.3422 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 0.1330 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 0.2679 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -0.0174 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -1.3852 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -1.5000 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -2.5754 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.6731 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 2.1214 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.2592 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -0.1034 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 0.9552 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 1.0647 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -1.0667 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -0.9591 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 0.1160 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1798 0.2684 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 -0.6079 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 1.1024 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.0182 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6993 0.5732 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -0.6819 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -2.4847 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -3.4663 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -2.6569 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 2.6386 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 2.5432 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 2.2902 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 1.6805 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 1.8897 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -1.8999 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 -1.7083 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 -0.5517 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 0.8797 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 6 2 0 11 10 1 0 12 10 1 0 12 8 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 15 2 0 19 18 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 5 1 0 25 9 1 0 26 9 1 0 27 9 1 0 28 11 1 0 29 11 1 0 30 11 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 19 1 0 36 19 1 0 M END > (580) 5DE_1Y2E_B_1003 > (580) -539058.0624601714 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.1256 -1.7702 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -3.0235 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -3.3365 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -4.5843 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -2.3794 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -1.1238 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -0.7974 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 0.5354 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 0.5550 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 1.5578 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.5718 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 0.5772 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9801 0.6254 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 -0.4295 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -0.4408 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 1.6779 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 1.8130 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0039 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 1.1733 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 2.1515 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 2.9746 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 2.8140 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -1.5314 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -3.7764 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 -4.6644 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -2.6219 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -0.3881 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 2.3239 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 2.3416 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3392 -0.1208 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.2065 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -1.2260 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 2.6101 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 0.2516 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 0.5408 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 2.2782 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 3.7474 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 3.4591 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 9 1 0 16 8 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 1 1 0 24 2 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 10 1 0 29 11 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 22 1 0 M END > (581) 5DJ_5DLR_B_601 > (581) -579100.8220326157 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 0.4788 0.7001 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 0.9789 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -1.9898 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 0.0965 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 0.3225 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 2.4319 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -1.1198 -0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.0516 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -0.3108 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 -1.6124 -0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -0.0353 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.0301 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 -0.7493 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 0.5228 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 1.4701 -0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 1.1969 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.7318 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -3.0512 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 2.8017 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 2.6095 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 2.9805 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -1.9315 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -2.0008 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -1.4976 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 0.7997 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 2.0031 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 2 1 0 5 1 2 0 6 2 1 0 7 4 1 0 8 7 1 0 8 5 1 0 8 3 2 0 9 1 1 0 10 9 2 0 10 3 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 1 1 0 18 3 1 0 19 6 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 16 1 0 M END > (582) 5E5_5DHJ_A_401 > (582) -428445.0384321846 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -1.0726 1.9501 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -2.2220 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -2.0754 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -3.2158 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.8011 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 1.6962 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.5406 -3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 0.1114 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.7008 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 0.7510 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.3660 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 1.2308 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -0.0718 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9781 -1.5278 -0.8616 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -1.6096 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -2.2591 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -0.8151 1.5549 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -0.0163 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 0.6681 2.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.9878 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.2880 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 1.3033 0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 0.1660 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -1.1156 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -4.1443 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.3073 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 1.6987 0.0674 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 2.4363 1.2669 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 2.3798 -0.8766 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 2.4218 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 -3.2091 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -0.6808 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -0.9494 -3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -1.3556 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 0.1591 -3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 0.3016 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 1.1947 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 2.0636 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9381 -0.1891 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -0.8091 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 2.4873 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -1.2455 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 1 0 18 13 1 0 19 18 2 0 20 11 1 0 20 1 2 0 21 9 2 0 21 1 1 0 22 21 1 0 23 22 1 0 24 23 2 0 24 2 1 0 25 4 3 0 26 23 1 0 26 6 1 0 26 5 2 0 27 6 1 0 28 6 1 0 29 6 1 0 30 1 1 0 31 2 1 0 32 5 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 10 1 0 37 12 1 0 38 12 1 0 13 39 1 1 40 17 1 0 41 20 1 0 42 24 1 0 M CHG 2 14 1 16 -1 M END > (583) 5FB_3K6P_A_1 > (583) -1155275.4107344397 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 1.5551 1.1352 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 1.9207 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 1.7012 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 0.8546 -2.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 0.3254 -1.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -0.2430 -0.5486 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -0.0370 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -0.4596 1.5589 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.3004 0.5351 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -0.6955 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 -1.5028 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -2.1042 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -0.4575 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -1.0382 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -1.8586 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 -2.2723 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -0.9750 1.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -1.7088 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -1.9835 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -1.0233 0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 0.2162 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 1.2619 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -0.8309 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 0.6302 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 1.2051 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 3.0222 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 2.6742 1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.2385 -2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 2.2580 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -1.6484 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.7289 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 0.1521 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -2.8526 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -2.9562 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -2.0468 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 0.6258 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.0007 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.2554 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 1.0436 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -1.4539 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -1.1381 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 0.6868 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 1.2351 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 3.9025 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 3.2860 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.7635 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 3.4849 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 2.5292 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -0.4175 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 7 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 12 2 0 16 15 1 0 17 14 1 0 18 17 2 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 20 1 0 24 23 1 0 25 24 1 0 25 22 1 0 25 1 1 0 26 2 1 0 27 26 1 0 28 5 2 0 28 4 1 0 29 3 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 16 1 0 34 19 1 0 35 19 1 0 36 21 1 0 37 21 1 0 38 22 1 0 39 22 1 0 40 23 1 0 41 23 1 0 42 24 1 0 43 24 1 0 44 26 1 0 45 26 1 0 46 27 1 0 47 27 1 0 48 27 1 0 49 28 1 0 M END > (584) 5FI_3WE4_A_402 > (584) -856970.5891910511 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 1.7894 -0.1352 -1.9853 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1883 -1.6260 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -2.2858 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1289 -0.7611 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 0.7537 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 0.8503 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 1.6412 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 2.3680 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 2.2864 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.4926 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -2.0080 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -0.6574 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -1.7662 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 0.4453 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.4634 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 1.0020 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 0.8314 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 0.3779 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3772 0.1201 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 0.3140 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 3.1790 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -0.9583 1.1711 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -3.0595 1.1766 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -1.7970 -0.2725 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 2.3163 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -0.0328 -1.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -1.8580 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -2.4750 1.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 1.3342 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 0.4532 1.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2213 0.7428 1.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 -0.3208 -1.1289 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 0.1743 -3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.7421 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -2.1572 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -3.3793 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 0.3013 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 1.6965 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 2.8487 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 1.4489 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -2.0705 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 1.6971 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 2.3459 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 1.0558 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 0.2292 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1736 0.1179 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 4.0301 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 3.5602 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 1.9333 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 1.4693 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 2.8987 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.8400 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -0.3479 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 4 2 0 13 12 1 0 14 12 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 8 1 0 22 11 1 0 23 11 1 0 24 11 1 0 25 21 1 0 26 4 1 0 26 1 1 0 27 4 1 0 27 3 1 0 28 27 1 0 28 13 2 0 29 14 2 0 30 15 1 0 30 14 1 0 31 20 2 0 31 16 1 0 32 19 1 0 1 33 1 6 34 2 1 0 35 2 1 0 3 36 1 6 37 6 1 0 38 7 1 0 39 9 1 0 40 10 1 0 41 13 1 0 42 15 1 0 43 15 1 0 44 17 1 0 45 18 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 25 1 0 50 25 1 0 51 25 1 0 52 26 1 0 53 30 1 0 M END > (585) 5FK_5DU8_C_301 > (585) -1004308.4951893792 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0703 1.7528 0.3798 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 0.8070 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2316 1.5198 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 0.5949 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -0.2921 1.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1941 0.0386 2.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 -1.6517 0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4696 -2.1935 -0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.3292 -1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -0.4418 -1.4038 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7441 0.3654 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 0.0749 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 0.9442 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -0.9149 0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -1.4793 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4864 1.9931 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 2.2852 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 0.1256 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 -0.3617 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.0554 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -2.3279 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -2.2430 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -0.8658 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 1.0660 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 0.5101 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 1.9253 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -2.4536 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 2 0 15 14 1 0 15 10 1 0 15 7 1 0 16 3 1 0 17 3 1 0 18 4 1 0 5 19 1 1 20 6 1 0 7 21 1 1 22 8 1 0 10 23 1 6 24 13 1 0 25 13 1 0 26 13 1 0 15 27 1 6 M END > (586) 5FN_2WZI_A_1719 > (586) -529207.5291392896 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.9990 -0.5718 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -0.1044 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 0.4502 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 1.5198 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 0.0898 1.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2820 -1.1928 1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 0.3828 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7955 1.7521 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -0.3181 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -1.6534 -0.9881 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.4823 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -0.8392 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8045 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 0.7817 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -1.8509 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 0.0125 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 2.1375 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -0.2545 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 0.1197 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 2 1 0 5 14 1 1 15 6 1 0 7 16 1 1 17 8 1 0 18 9 1 0 19 9 1 0 M END > (587) 5FX_4BC5_B_1532 > (587) -374662.97800957435 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 0.9472 0.2579 0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 1.6826 0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 0.7923 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 1.2862 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 1.0630 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 1.2610 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -0.1113 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -1.8970 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -3.6293 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -2.3477 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 2.5787 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 2.4148 -0.1622 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 0.0316 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -1.4660 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -4.0411 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -3.1802 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -3.6251 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 2.7700 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 1.6735 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 0.4234 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -0.6792 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -0.4896 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 1.8324 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 0.9760 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 2.6116 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0446 0.9651 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2246 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -4.3114 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 -2.0156 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 3.3918 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -5.0424 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 -2.8264 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 -4.4997 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 -3.8845 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 3.7315 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -1.6342 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -1.3012 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 5 4 1 0 6 2 1 0 7 5 2 0 10 9 2 0 11 4 1 0 12 6 1 0 12 5 1 0 13 7 1 0 13 6 2 0 14 10 1 0 14 8 2 0 14 7 1 0 15 9 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 11 2 0 19 18 1 0 20 19 2 0 20 1 1 0 21 20 1 0 22 21 2 0 22 3 1 0 23 19 1 0 23 3 2 0 24 2 1 0 25 2 1 0 26 3 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 15 1 0 32 17 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 21 1 0 37 22 1 0 M END > (588) 5GB_5T6I_A_1000 > (588) -823467.1617078678 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 2.0840 -1.6280 0.5578 P 0 0 0 0 0 5 0 0 0 0 0 0 0.6419 -1.2350 1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -2.5327 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1575 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -0.5954 1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 0.0680 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 0.9300 -0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8407 0.0531 -1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 2.0947 0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5245 3.3002 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 1.7540 0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0232 2.9133 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 0.8023 -1.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4787 -0.0810 -0.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -1.3550 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -1.9104 -1.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -0.9946 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -1.0587 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.9193 -0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 0.1586 0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 1.2405 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 2.3394 1.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 1.2900 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.1543 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -0.6681 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 0.6676 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 1.3407 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 2.1342 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 3.8393 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 1.1880 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.6150 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 1.4072 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -1.8108 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 0.1897 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 3.0749 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 2.2602 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 1 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 23 1 0 24 17 2 0 24 14 1 0 25 6 1 0 26 6 1 0 7 27 1 6 9 28 1 1 29 10 1 0 11 30 1 1 31 12 1 0 13 32 1 6 33 15 1 0 34 20 1 0 35 22 1 0 36 22 1 0 M END > (589) 5GP_1C9K_B_605 > (589) -1007855.5410791049 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -5.8250 -0.2736 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 -0.8630 -0.6474 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5150 -1.8432 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.8942 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 3.1912 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 2.1616 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.8526 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.8549 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 0.3578 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -1.6500 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 0.3031 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -2.1033 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3883 -1.0014 1.7607 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 0.7226 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -1.5832 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 0.4655 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 1.0990 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 2.4384 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 3.2922 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.1520 -0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 0.0590 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 -1.0277 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 0.3759 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 1.1584 -0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.9476 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -0.9022 0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -2.8308 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -2.9802 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -0.0416 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 -1.3296 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 -2.2423 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 -2.6672 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 2.7726 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 4.1804 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 3.0534 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 -2.7125 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 0.6106 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -1.7771 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5928 -0.6995 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -1.8007 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 1.0934 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 4.1931 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 3.3397 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 -1.5946 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -2.1981 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -3.7414 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -3.0841 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -3.2388 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -3.8923 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 -2.4503 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 7 6 2 0 9 8 1 0 10 4 2 0 13 1 1 0 14 1 2 0 15 4 1 0 15 2 1 0 16 4 1 0 17 16 2 0 17 9 1 0 18 17 1 0 18 5 1 0 19 5 1 0 20 19 1 0 20 8 1 0 20 6 1 0 21 8 2 0 21 7 1 0 22 10 1 0 22 9 2 0 23 7 1 0 24 23 2 0 24 11 1 0 25 11 2 0 26 23 1 0 26 12 1 0 26 25 1 0 27 12 1 0 28 12 1 0 2 29 1 6 30 3 1 0 31 3 1 0 32 3 1 0 33 5 1 0 34 5 1 0 35 6 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 16 1 0 42 19 1 0 43 19 1 0 44 22 1 0 45 27 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 28 1 0 50 28 1 0 M END > (590) 5H5_5DXT_A_1101 > (590) -810978.7935621114 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -5.6043 0.2432 -0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 0.2464 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.8563 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 0.8833 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.3069 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 0.2906 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -1.0686 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -1.3759 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.6580 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -3.6687 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -4.9217 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 -3.3772 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -2.0921 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 1.3908 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 2.7852 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 3.5850 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 3.5886 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 2.1614 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4730 2.1484 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 1.3711 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -0.3184 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.3434 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -0.2123 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 1.2982 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 1.3423 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -0.6026 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -2.8997 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -5.5197 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -4.1618 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -1.8747 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 3.2739 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 2.7783 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 4.6093 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 3.1348 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 4.0847 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 4.1521 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.6886 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 1.1276 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 2.6961 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 2.6127 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 0.3497 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 1.8489 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -0.7834 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 -0.8259 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 18 1 0 20 14 1 0 21 5 1 0 22 21 2 0 22 2 1 0 23 1 1 0 24 3 1 0 25 4 1 0 26 8 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 35 17 1 0 36 17 1 0 18 37 1 6 38 19 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 22 1 0 M END > (591) 5HW_5DXR_A_900 > (591) -581368.7617714065 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 3.3529 -0.2371 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -1.7251 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -2.2811 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -1.9749 0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7877 -2.6515 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -1.6127 -2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -0.5929 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.0551 -0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1576 -0.4826 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 0.2679 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.7452 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -0.2929 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 2.5196 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 3.9005 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 4.5280 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 3.7664 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 2.3866 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.1688 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -0.3158 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -1.2662 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -1.7202 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -1.2356 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 -1.7704 0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 0.1282 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 0.3097 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -1.8803 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -2.2666 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.8324 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -3.3616 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -2.3394 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -3.3042 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -3.2791 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -1.0894 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 -2.1089 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 0.1820 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -1.0816 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 1.1386 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 2.0342 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 4.4894 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 5.6064 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 4.2510 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 1.7925 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.9113 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 0.0470 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -2.4478 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.5794 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7098 -1.3663 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 1 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 11 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 11 1 0 18 12 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 12 1 0 23 20 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 3 1 0 29 3 1 0 4 30 1 1 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 7 1 0 8 37 1 6 38 13 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 19 1 0 45 21 1 0 46 22 1 0 47 23 1 0 M END > (592) 5HX_5DXP_A_900 > (592) -582752.245920357 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.2017 1.8348 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 1.1093 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 -0.3775 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7652 -0.5438 -1.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -1.1193 -0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7847 -0.5024 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -1.1582 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -0.2719 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.0136 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 2.3407 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 3.3061 0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 2.9931 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 1.8004 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.8188 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 2.7036 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 -0.9580 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7679 -1.9454 1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 -0.9682 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8049 -2.3148 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -0.7827 -0.1216 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 1.8661 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 1.5286 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 1.1785 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -0.9397 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -2.1927 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -2.2168 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 3.8123 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 3.6732 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 2.0310 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 0.0100 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 -2.7060 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -0.3502 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 -2.3543 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 8 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 6 26 7 1 0 27 12 1 0 28 15 1 0 29 15 1 0 16 30 1 1 31 17 1 0 18 32 1 1 33 19 1 0 M END > (593) 5ID_2C47_B_1300 > (593) -781464.9128135309 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 4.2011 1.8353 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 1.1081 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -0.3788 1.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7632 -0.5458 1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -1.1195 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7847 -0.5028 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -1.1589 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -0.2726 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.0131 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 2.3403 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 3.3059 -0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 2.9930 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 1.8002 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 0.8184 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 2.7030 -0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.9552 -0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7715 -1.9400 -1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -0.9674 -0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8045 -2.3145 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -0.7829 0.1223 I 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 1.8662 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 1.5258 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 1.1773 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -0.9419 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 -2.1934 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -2.2175 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 3.8124 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 3.6729 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 2.0306 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 0.0140 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -2.7018 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 -0.3491 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 -2.3552 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 8 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 1 26 7 1 0 27 12 1 0 28 15 1 0 29 15 1 0 16 30 1 6 31 17 1 0 18 32 1 6 33 19 1 0 M END > (594) 5ID_5OD2_C_502 > (594) -781468.3543405202 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.1991 2.1436 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 1.1868 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -0.2687 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -0.4672 -0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5326 -0.2108 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 1.2561 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 2.2047 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.8767 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2724 0.4199 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0480 0.0455 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.9330 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.3930 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.8136 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -3.1288 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -4.0570 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -3.6468 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -2.3299 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 1.2013 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.9671 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 2.4878 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 2.2283 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 1.4590 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 3.2502 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -5.3634 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 3.1696 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.0775 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 1.2566 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.5002 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -0.6919 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.8464 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -1.5187 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 -0.5524 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 -0.8146 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 1.3863 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 1.5221 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 2.1574 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 3.2301 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.5328 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 0.2675 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 0.1359 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -1.1082 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -3.4385 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -4.3720 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -2.0288 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 0.8021 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 2.1629 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 2.6384 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 1.2833 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 3.3469 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -5.5056 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 1 1 0 9 8 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 11 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 11 1 0 23 20 1 0 24 15 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 4 31 1 1 32 5 1 0 33 5 1 0 34 6 1 0 35 6 1 0 36 7 1 0 37 7 1 0 8 38 1 6 9 39 1 6 40 10 1 0 41 13 1 0 42 14 1 0 43 16 1 0 44 17 1 0 45 18 1 0 46 19 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 24 1 0 M END > (595) 5J1_5DXK_A_900 > (595) -630754.527647132 $$$$ RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5440 -0.0315 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -0.0149 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.1184 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 1.1180 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -1.1325 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 1.0578 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 -0.6981 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 0.7155 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -0.6721 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 0.6917 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -1.4325 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 1.4137 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -0.7310 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 0.6643 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 2.0652 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -2.1120 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 2.0780 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -1.2252 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -2.5098 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 2.4931 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -1.2714 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 1.1696 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 2 1 0 7 3 1 0 8 7 2 0 8 4 1 0 9 5 2 0 10 9 1 0 10 6 2 0 11 7 1 0 12 8 1 0 13 11 2 0 14 13 1 0 14 12 2 0 15 4 1 0 16 5 1 0 17 6 1 0 18 9 1 0 19 11 1 0 20 12 1 0 21 13 1 0 22 14 1 0 M END > (596) 5JE_5AND_A_1295 > (596) -379843.0225949322 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -3.1660 -4.7301 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -3.5819 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -3.4199 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -2.2719 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 -1.2611 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 -0.0066 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 1.2021 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.3126 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 2.4169 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 3.4309 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 4.5359 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 3.3209 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 2.2179 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 0.0290 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -1.1813 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -0.9657 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 0.2950 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 0.5017 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -0.5120 -0.5846 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 1.5079 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 1.2905 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.4245 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -2.5745 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -4.7108 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -4.2030 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -2.1452 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 0.5266 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 2.4937 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 4.4819 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 4.1076 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 2.1322 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -2.0760 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -1.3347 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -0.8689 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -1.8318 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 0.1779 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 1.4345 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.4922 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 1.6536 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 2.4085 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 1.1881 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.1541 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -0.6438 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -2.6922 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 1 0 21 14 1 0 22 5 1 0 23 22 2 0 23 2 1 0 24 1 1 0 25 3 1 0 26 4 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 18 1 0 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 23 1 0 M END > (597) 5JX_5DZ3_A_900 > (597) -643684.2331403845 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -1.0557 -5.3738 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -4.0494 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -3.4864 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -2.1492 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -1.3432 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 0.1006 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 0.9490 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 0.7859 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 1.5452 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 2.4766 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 3.2446 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 2.6334 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 1.8764 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 0.5893 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -0.2653 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -0.0018 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 1.4794 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 1.7518 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 2.3126 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 2.0537 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -1.9124 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -3.2519 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -5.6293 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -4.1125 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -1.7168 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 0.0605 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 1.4139 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 3.0319 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 3.3498 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 1.9904 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 0.0003 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.3231 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -0.6065 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.2973 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 1.7563 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 1.1646 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 2.8044 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 1.4895 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 3.3749 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 2.0586 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 2.6531 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 2.3622 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -1.2983 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -3.6835 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 20 14 1 0 21 5 1 0 22 21 2 0 22 2 1 0 23 1 1 0 24 3 1 0 25 4 1 0 26 8 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 22 1 0 M END > (598) 5K0_5DZ0_A_900 > (598) -581369.4565313872 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 1.2091 1.7961 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 2.2563 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 1.2794 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 1.7014 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 0.8241 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -0.4996 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -0.9273 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -0.0512 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -0.5833 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 0.3956 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 0.0510 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 1.0264 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 2.0986 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 2.9781 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 2.8009 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 3.6918 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 1.7260 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 0.8466 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -1.3463 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -1.6720 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -2.9643 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -3.9597 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -5.2464 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -3.6412 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -2.3495 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 2.4788 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 1.7979 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 3.2446 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 2.3443 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 2.7362 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 1.1701 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 -1.1950 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 -1.9603 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 -0.8250 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -1.5178 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 2.2324 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 3.8076 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 3.4496 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 1.5785 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 0.0114 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -0.9036 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -3.2048 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -5.3259 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -4.4191 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -2.1082 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 10 1 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 11 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 25 19 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 9 1 0 35 9 1 0 36 13 1 0 37 14 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 24 1 0 45 25 1 0 M END > (599) 5K2_5DYB_A_900 > (599) -652407.0259975157 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 1.3729 -0.4983 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 0.1724 0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7013 -0.5511 -0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -1.7726 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 1.5721 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 1.5480 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 0.8583 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 1.4816 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 0.8416 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -0.4435 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 -1.1127 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -1.0763 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -0.4273 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -0.5794 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 0.2635 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -2.2527 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 -1.5991 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -2.4142 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 2.1377 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 2.0564 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 1.0399 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.5814 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 2.4827 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 1.3413 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 -0.5646 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -2.0709 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.9243 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 1 1 0 2 15 1 1 16 4 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 8 1 0 24 9 1 0 25 11 1 0 26 12 1 0 27 13 1 0 M END > (600) 5K3_4CUQ_A_2971 > (600) -386283.12466833356 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 -0.1464 5.3343 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 4.0594 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 3.7092 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 2.3982 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 1.4122 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.0038 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -0.5499 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 -1.6684 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -2.1385 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -1.4930 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8212 -1.9894 1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -0.3665 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 0.1014 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -0.7119 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -2.1539 -2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -3.0034 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -2.4688 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -0.9805 -1.6133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0904 -0.7064 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 0.7330 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 0.9635 1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 2.2689 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 1.5502 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -1.6004 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -2.3393 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -3.2058 2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -1.6490 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -0.1903 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 1.7798 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 3.0857 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 5.9012 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 4.4660 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 2.1384 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 -2.1669 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -3.0028 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -1.4459 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 0.1455 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 0.9802 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -2.2515 -3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -2.5144 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -4.0385 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 -2.9988 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -2.5981 -3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -3.0452 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 -0.6298 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -0.8747 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.0103 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 2.2663 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 2.4895 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -2.6289 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -3.7206 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.9205 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 0.8685 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -0.3405 -3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 1.0274 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 3.3736 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 20 2 0 24 19 1 0 25 24 1 0 26 25 1 0 27 24 2 0 28 18 1 0 28 14 1 0 29 5 1 0 30 29 2 0 30 2 1 0 31 1 1 0 32 3 1 0 33 4 1 0 34 8 1 0 35 9 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 17 1 0 18 45 1 6 46 19 1 0 47 22 1 0 48 22 1 0 49 22 1 0 50 26 1 0 51 26 1 0 52 26 1 0 53 28 1 0 54 28 1 0 55 29 1 0 56 30 1 0 M END > (601) 5K8_5E1C_A_900 > (601) -867556.0480767848 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 0.7772 -5.3407 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -4.0011 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -3.1484 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -1.7857 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -1.2393 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.2143 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 0.5482 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 1.3114 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 1.5823 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 1.0908 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 1.3827 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 0.3176 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.0446 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 1.1353 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 2.6152 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 3.1963 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.8826 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 1.3689 -0.4243 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0432 1.0066 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 1.4737 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 1.1326 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 0.3039 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0364 0.0285 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 -0.8050 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 -0.1728 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 0.1811 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 0.8056 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -2.1038 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -3.4689 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -5.8100 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -3.5742 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -1.1351 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 1.6809 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 2.1695 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5291 0.9795 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -0.0735 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -0.5616 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 2.8335 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 3.0939 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 2.7675 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 4.2771 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 3.2853 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 3.3606 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 0.9226 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 2.1146 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 1.4956 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8150 -0.3732 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 -1.8030 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7533 -0.8856 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 -0.8179 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.2004 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 1.2715 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -0.2694 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -1.6988 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -4.1286 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 25 22 1 0 26 25 2 0 26 19 1 0 27 18 1 0 27 14 1 0 28 5 1 0 29 28 2 0 29 2 1 0 30 1 1 0 31 3 1 0 32 4 1 0 33 8 1 0 34 9 1 0 35 11 1 0 36 12 1 0 37 13 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 20 1 0 46 21 1 0 47 24 1 0 48 24 1 0 49 24 1 0 50 25 1 0 51 26 1 0 52 27 1 0 53 27 1 0 54 28 1 0 55 29 1 0 M END > (602) 5KD_5E0X_B_901 > (602) -773684.4485984747 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -0.6280 5.3574 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 4.0126 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 3.4589 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.0890 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 1.2413 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.2187 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -0.5930 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.1129 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -0.4248 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -1.2145 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 -1.5449 -0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -1.6827 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -1.3729 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 -1.1120 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -2.5983 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -3.1580 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -2.8036 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.2842 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3631 -0.8829 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -1.3243 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -0.9503 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -0.1132 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 0.2347 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 0.3386 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -0.0456 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7407 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 1.8089 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 3.1764 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 5.8140 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 4.1054 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 1.6671 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 0.5057 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 -0.0517 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2185 -1.1543 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -2.2829 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -1.7245 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -2.8466 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -3.0663 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -2.7407 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -4.2427 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -3.1920 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -3.2697 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -0.8502 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -1.9726 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -1.2943 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 0.8172 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 0.9922 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 0.3157 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.1932 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 0.3386 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 1.1706 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 3.6186 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 25 19 1 0 26 18 1 0 26 14 1 0 27 5 1 0 28 27 2 0 28 2 1 0 29 1 1 0 30 3 1 0 31 4 1 0 32 8 1 0 33 9 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 17 1 0 42 17 1 0 18 43 1 6 44 20 1 0 45 21 1 0 46 23 1 0 47 24 1 0 48 25 1 0 49 26 1 0 50 26 1 0 51 27 1 0 52 28 1 0 M END > (603) 5KE_5E0W_B_901 > (603) -749015.1793406144 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -2.8537 4.3899 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 3.2772 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 2.6045 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.4748 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 0.9907 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -0.2100 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.0453 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -0.6945 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -0.4139 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 0.6233 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 0.8679 -0.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 1.3781 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 1.0943 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -1.3990 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -2.6157 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -3.7102 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -4.0171 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -2.7620 0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0224 -2.2162 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -1.3739 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 -0.1771 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -1.6941 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 1.6870 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 2.8135 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 4.5834 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 2.9697 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 0.9695 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -1.4897 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -0.9837 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 1.6126 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 2.1921 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 1.6885 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -2.9876 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -2.3823 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -4.6148 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -3.3830 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -4.4391 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -4.7680 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -3.0301 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -3.0507 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -1.6107 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 -1.9355 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.1552 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 0.3598 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 -0.8079 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -2.0848 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 1.3342 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 3.3504 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 18 1 0 22 14 1 0 23 5 1 0 24 23 2 0 24 2 1 0 25 1 1 0 26 3 1 0 27 4 1 0 28 8 1 0 29 9 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 15 1 0 34 15 1 0 35 16 1 0 36 16 1 0 37 17 1 0 38 17 1 0 18 39 1 1 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 24 1 0 M END > (604) 5KF_5DZI_A_901 > (604) -653291.9439641892 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -2.5137 -1.2972 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -2.3976 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -3.4172 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -4.5192 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -3.3170 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.2176 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -1.1960 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 0.0082 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 1.2666 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.2821 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 3.4347 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 3.5965 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 4.7497 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 2.5846 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 1.4304 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -0.0344 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -1.2969 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -1.5188 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 1.1683 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 0.9409 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -0.3172 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 -0.5405 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 0.3875 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 0.2235 -0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -0.5067 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 -2.4671 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 -4.4575 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -4.1084 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -2.1394 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 2.1557 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 4.2215 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 4.7280 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 2.7024 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 0.6464 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -1.1914 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -2.1586 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -2.4258 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 -1.6628 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0665 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 1.3222 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 0.8397 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 1.8139 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -0.1986 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -1.5756 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -0.3902 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 0.2178 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 1.4337 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -0.7026 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 9 1 0 16 8 2 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 1 0 21 20 1 0 21 18 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 1 1 0 26 2 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 10 1 0 31 11 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 17 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 22 1 0 45 22 1 0 46 23 1 0 47 23 1 0 48 24 1 0 M END > (605) 5KG_5DZH_B_901 > (605) -653284.2375041724 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -4.8855 -0.5036 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 0.2152 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 1.6276 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -0.3577 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.2336 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -0.5831 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 -1.8198 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.0661 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 1.4407 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 2.0169 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.2254 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -0.1350 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.7366 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -2.0656 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 -0.1034 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 -1.5552 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -0.4209 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 1.9208 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 2.2219 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 1.8467 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -1.4216 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 1.2851 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.0706 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 3.0812 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 1.6753 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -0.7738 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -2.3153 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 3 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (606) 5KL_5E7D_B_801 > (606) -396979.58338579815 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 3.8681 2.2239 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 1.4402 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 0.1961 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -0.5920 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 0.1551 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.4291 -0.9402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 1.5320 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 0.4461 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 0.6252 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 2.8178 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 2.9697 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 1.8927 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 1.8226 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 2.9745 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 4.1184 0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 2.6759 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 0.4728 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -0.2855 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -1.7321 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -2.4341 0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -2.0490 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -3.1847 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -4.2561 0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.8111 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -4.5098 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 -3.8221 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -2.4315 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.4170 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 3.1730 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.2903 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.9835 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -0.8369 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 -1.5116 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -0.4451 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.3725 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -0.5593 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 3.7025 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 3.9308 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 2.0249 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 3.6085 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 2.1798 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 0.0739 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.0463 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -3.2805 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -5.5707 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -4.3354 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -1.8901 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 13 2 0 18 17 1 0 18 9 2 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 19 2 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 4 1 0 33 4 1 0 34 5 1 0 35 5 1 0 36 8 1 0 37 10 1 0 38 11 1 0 39 16 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 21 1 0 44 22 1 0 45 25 1 0 46 26 1 0 47 27 1 0 M END > (607) 5L0_5E9V_B_301 > (607) -742057.1691886184 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 1.5216 -1.9241 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -1.0005 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 1.6212 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 1.1181 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 3.2249 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 2.8229 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 2.2773 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 1.5557 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -2.3456 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -0.2252 1.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -1.0973 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -1.9559 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -0.1795 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 0.7899 2.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -2.8749 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -1.0076 1.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -1.8817 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -2.4667 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.0602 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -2.0764 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 0.2224 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 1.0980 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 2.0006 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 0.5287 -1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 2.2525 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -1.3709 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -0.7757 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 0.4279 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 0.8368 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 2.1299 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 3.2072 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 4.2277 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 3.6605 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 2.0331 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 3.1012 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 1.6088 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.6001 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 0.4990 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -3.0518 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 -1.3914 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -2.2069 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -1.0633 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 0.2574 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 1.3963 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 1.4194 3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -3.8545 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -2.9772 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -3.0702 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -1.9097 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 7 6 1 0 8 7 1 0 11 10 1 0 12 11 2 0 13 10 2 0 14 13 1 0 15 12 1 0 15 9 1 0 16 13 1 0 17 16 1 0 17 12 1 0 18 17 2 0 18 1 1 0 19 16 1 0 19 1 2 0 20 2 1 0 20 1 1 0 21 2 1 0 22 21 1 0 22 4 1 0 23 22 1 0 23 3 2 0 24 21 2 0 24 3 1 0 25 8 1 0 25 5 1 0 25 3 1 0 26 2 1 0 27 2 1 0 28 4 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 7 1 0 37 8 1 0 38 8 1 0 39 9 1 0 40 9 1 0 41 9 1 0 42 11 1 0 43 14 1 0 44 14 1 0 45 14 1 0 46 15 1 0 47 15 1 0 48 20 1 0 49 20 1 0 M END > (608) 5MF_5EDH_B_803 > (608) -690915.2989537743 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 -4.5444 2.0733 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 1.9610 0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8138 0.5831 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -0.1509 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 1.3084 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 3.1701 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 3.2819 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 4.3670 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 4.4627 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 3.4773 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 2.4048 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 2.3131 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 1.3196 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -0.0428 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -2.2134 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -3.3996 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -3.4722 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -2.3564 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 1.6744 0.3119 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.2157 1.9753 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -1.3049 -1.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -2.4623 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -3.4455 -1.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -1.0997 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -1.1476 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 3.8948 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 2.1948 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.0897 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -1.1920 -1.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 -2.2244 -0.8983 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -1.7494 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -2.5283 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -2.2115 0.3949 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -2.2382 2.0335 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -3.8374 0.5877 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -0.3821 -0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 2.0853 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 2.9996 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 1.2378 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 2.7340 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 0.2886 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 0.6085 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 1.3829 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 1.5672 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 5.1280 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 5.3058 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 3.5457 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 1.4899 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -2.1646 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -4.2613 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -4.3785 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.3406 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -0.1964 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 11 1 0 14 13 1 0 14 4 2 0 16 15 2 0 17 16 1 0 18 17 2 0 19 13 1 0 20 13 1 0 21 4 1 0 22 21 1 0 22 18 1 0 23 22 2 0 24 15 1 0 25 24 2 0 25 18 1 0 25 14 1 0 26 6 2 0 27 6 1 0 27 5 1 0 27 2 1 0 28 5 1 0 29 28 2 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 1 0 34 32 1 0 35 32 1 0 36 31 1 0 36 28 1 0 36 3 1 0 37 1 1 0 38 1 1 0 39 1 1 0 2 40 1 1 41 3 1 0 42 3 1 0 43 5 1 0 44 5 1 0 45 8 1 0 46 9 1 0 47 10 1 0 48 12 1 0 49 15 1 0 50 16 1 0 51 17 1 0 52 21 1 0 53 24 1 0 M END > (609) 5N8_5EBT_C_1402 > (609) -1171024.662542975 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.0521 0.8415 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 0.6280 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -0.4716 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -1.3605 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -1.1530 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.0481 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 0.1710 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.8369 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -0.5600 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -1.5751 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -2.9089 0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.2233 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 0.0996 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 1.1000 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 0.7779 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 1.8639 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 3.0480 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 1.4653 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 1.6899 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.3222 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 -0.6345 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -2.2169 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -1.8374 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -1.8500 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -3.5339 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -3.1273 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6237 -2.0047 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 0.3370 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 2.1386 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 2.2070 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 9 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 7 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 8 1 0 25 11 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 14 1 0 30 18 1 0 M END > (610) 5NN_4UVZ_A_2165 > (610) -479496.53184045025 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 -4.3889 1.6776 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 -1.0407 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.1236 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 0.5568 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 1.9454 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 2.6331 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 4.7578 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -0.1497 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 0.3745 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.5041 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7366 1.2572 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 -3.0244 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 -3.6386 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -3.5222 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -4.1818 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -3.5503 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -3.6553 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -2.9405 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 -1.7027 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 -0.5709 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 0.5566 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 3.9932 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.9327 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 2.6782 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 2.2759 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 3.3015 -0.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 3.0068 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 0.9974 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.6958 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -0.6838 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9889 -0.0856 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -1.5967 0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -1.1926 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 2.4710 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 5.7917 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 4.4839 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 4.6556 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 1.3849 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -2.3127 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 1.9844 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -3.1901 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -3.1365 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -4.6918 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -2.4704 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -3.9994 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -4.0842 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -5.2481 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -2.5029 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -4.0546 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -4.7079 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -3.1654 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -3.6535 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 -2.7273 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -3.3777 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.0344 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 3.6812 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 3.8424 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0029 -0.4642 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 -1.2208 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 2 0 8 4 1 0 9 8 1 0 10 8 2 0 11 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 19 10 1 0 19 18 1 0 20 19 1 0 20 9 2 0 21 3 1 0 22 7 1 0 22 6 1 0 23 21 2 0 23 6 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 1 2 0 28 25 1 0 29 28 2 0 29 1 1 0 30 29 1 0 30 2 2 0 31 11 2 0 31 2 1 0 32 30 1 0 32 12 1 0 33 3 1 0 34 5 1 0 35 7 1 0 36 7 1 0 37 7 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 12 1 0 42 13 1 0 43 13 1 0 44 14 1 0 45 14 1 0 46 15 1 0 47 15 1 0 48 16 1 0 49 16 1 0 50 17 1 0 51 17 1 0 52 18 1 0 53 18 1 0 54 18 1 0 55 21 1 0 56 24 1 0 57 27 1 0 58 31 1 0 59 32 1 0 M END > (611) 5O1_5EHO_A_901 > (611) -872420.3634343438 $$$$ RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 3.7080 0.8052 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.3725 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 0.5676 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -0.8294 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -1.7753 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -1.6528 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -2.8118 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -3.0133 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 2.7364 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 2.6544 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.3505 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -0.5681 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -3.6354 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 0.3435 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 0.1314 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 0.8491 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 1.7951 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 2.0148 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 1.2796 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 1.5151 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 1.3978 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 -0.8263 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -3.1566 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -3.5175 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 3.4965 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -1.0982 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -0.2040 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -0.5956 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 0.6767 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 2.3634 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 2.7512 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 5 2 0 10 9 1 0 10 2 1 0 11 4 1 0 12 11 2 0 12 1 1 0 13 8 1 0 13 7 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 20 9 2 0 20 3 1 0 21 1 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 10 1 0 26 12 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 M END > (612) 5O4_5EHY_A_908 > (612) -537383.9178601409 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -4.0626 3.3009 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 3.6360 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 2.6260 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 1.2540 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 0.9347 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 0.2985 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 0.7030 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 2.9060 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -0.1371 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 1.0600 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 -0.4463 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -0.1003 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 1.0855 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 0.9792 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -0.2061 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.3176 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.3457 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -2.4954 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -3.7303 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -0.2487 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 2.0054 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 1.9531 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 -1.4752 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 -2.5794 -0.7912 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -2.3090 0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 -3.3140 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 -1.0364 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 4.0670 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 4.6693 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -0.7534 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 3.9356 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.9790 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 2.0408 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 1.5897 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5335 0.6656 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 1.5735 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -2.2184 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 -4.4902 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -3.8506 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 -3.8465 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -1.2070 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 1.7110 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -1.4349 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 -3.5144 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 -2.9993 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -4.2206 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6300 -0.6470 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 8 3 1 0 10 9 2 0 11 5 1 0 13 12 2 0 13 10 1 0 15 12 1 0 15 14 1 0 16 12 1 0 17 16 2 0 17 9 1 0 18 17 1 0 19 18 1 0 20 9 1 0 20 7 1 0 21 8 2 0 21 7 1 0 22 5 2 0 22 1 1 0 23 11 1 0 24 23 2 0 25 24 1 0 26 25 1 0 27 25 1 0 27 11 2 0 28 1 1 0 29 2 1 0 30 6 1 0 31 8 1 0 32 10 1 0 33 13 1 0 34 14 1 0 35 14 1 0 36 14 1 0 37 16 1 0 38 19 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 22 1 0 43 23 1 0 44 26 1 0 45 26 1 0 46 26 1 0 47 27 1 0 M END > (613) 5OQ_5EI6_A_901 > (613) -742048.3124755474 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 1.6086 2.0105 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.6842 0.5056 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1272 0.2738 0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9947 1.3652 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -0.6653 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6784 -1.5412 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -0.7805 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.4111 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -0.2977 -0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2141 -0.7779 -0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 0.0479 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -0.4418 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -1.7827 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 -2.1321 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -1.1594 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 0.1558 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 0.5427 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 1.8513 -0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 2.1619 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 1.3403 -0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 2.1689 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.5791 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -0.2911 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 2.1113 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -0.0472 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 -2.2617 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -2.1021 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 0.0181 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -2.1406 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -1.9270 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 0.2621 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -1.7482 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -2.5504 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 -3.1652 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2857 -1.4573 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 0.9239 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 3.2067 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 11 2 0 21 1 1 0 2 22 1 1 3 23 1 1 24 4 1 0 5 25 1 6 26 6 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 8 1 0 9 31 1 6 32 10 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 19 1 0 M END > (614) 5P7_5AQT_A_1381 > (614) -586290.9565723191 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 1.6083 2.0088 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 0.6828 0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1258 0.2726 0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9928 1.3641 0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -0.6653 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6800 -1.5391 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -0.7761 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -1.4125 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -0.2997 -0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2143 -0.7800 -0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 0.0464 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 -0.4420 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -1.7826 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -2.1306 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 -1.1567 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 0.1581 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 0.5436 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 1.8518 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 2.1612 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 1.3386 -0.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 2.1673 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 0.5783 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 -0.2932 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 2.1106 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -0.0464 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -2.2598 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.0995 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 0.0221 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -2.1420 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 -1.9286 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.2597 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -1.7500 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -2.5511 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.1634 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2866 -1.4536 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 0.9271 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 3.2058 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 11 2 0 21 1 1 0 2 22 1 1 3 23 1 1 24 4 1 0 5 25 1 6 26 6 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 8 1 0 9 31 1 6 32 10 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 19 1 0 M END > (615) 5P7_5AQW_A_1385 > (615) -586290.4966279181 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 1.4612 0.4547 -3.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 0.8475 -1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 1.0581 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 0.8495 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5105 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.7003 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 1.7556 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.5303 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 1.0649 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 0.7507 1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8496 1.9385 0.1793 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 0.7262 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -0.6289 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -1.6621 -1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -0.5400 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -1.7247 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.9423 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -2.4104 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -2.5360 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -2.1885 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -1.7484 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -1.6308 1.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 1.2095 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.3588 -3.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -0.5075 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 0.4933 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 1.4968 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 2.1088 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 1.7057 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 0.8225 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.9883 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.7028 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -2.5667 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 -1.6080 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -2.6642 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -2.9004 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -2.2618 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -1.4742 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 15 10 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 8 1 0 10 30 1 1 31 12 1 0 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 21 1 0 M END > (616) 5PE_5AG6_A_1422 > (616) -849295.4046696548 $$$$ RDKit 3D 39 40 0 0 0 0 0 0 0 0999 V2000 -0.3659 2.4280 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 1.5387 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 0.4149 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 0.2531 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 -0.1952 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 0.0200 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.4190 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 -1.0630 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 -1.2624 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 -0.8325 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -0.4936 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -0.2777 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 0.8387 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 1.7385 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 1.0636 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 0.7011 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 -0.7855 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 -1.1380 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -2.6237 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 2.1147 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 0.5335 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -0.2498 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 -1.4041 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 -1.7587 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -0.9794 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -1.3671 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -0.9915 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.6156 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 0.4602 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 2.1150 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 0.9767 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 1.2814 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -1.0606 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -1.3675 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 -0.8591 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 -0.5584 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2424 -2.8540 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -3.2185 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -2.9166 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 1 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 19 1 0 M END > (617) 5PP_4BNG_B_1257 > (617) -508825.37271039945 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.0432 -2.0906 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -2.5952 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -1.7474 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -0.3799 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 0.1197 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 2.0703 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 1.2228 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -0.1818 0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -0.7098 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.2939 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 1.8922 -0.0806 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.3321 2.3729 -1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 2.4853 1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -1.0249 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -0.7168 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -1.9248 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -2.7715 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -3.6584 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 0.3252 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 1.9068 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 1.4520 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 1.4760 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -1.5949 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -1.3952 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 -0.8507 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 0.1146 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -1.8984 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -2.9012 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 5 2 0 9 1 1 0 10 3 1 0 11 6 1 0 11 5 1 0 12 11 2 0 13 11 2 0 14 8 1 0 15 14 1 0 16 15 1 0 16 14 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 10 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 16 1 0 28 16 1 0 M END > (618) 5PX_5ELV_A_312 > (618) -704165.9409938065 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.0413 -2.0910 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -2.5943 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -1.7453 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.3781 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 0.1202 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 2.0696 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 1.2206 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -0.1833 -0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -0.7105 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.2907 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 1.8926 0.0811 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.9588 2.4859 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 2.3734 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -1.0272 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -0.7186 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -1.9260 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 -2.7727 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -3.6573 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 0.3278 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.9057 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 1.4731 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 1.4491 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -1.5911 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -1.3985 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 0.1135 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -0.8531 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -2.9027 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -1.8988 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 5 2 0 9 1 1 0 10 3 1 0 11 6 1 0 11 5 1 0 12 11 2 0 13 11 2 0 14 8 1 0 15 14 1 0 16 15 1 0 16 14 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 10 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 16 1 0 28 16 1 0 M END > (619) 5PX_5MFV_A_902 > (619) -704171.5311977877 $$$$ RDKit 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -2.8910 -1.1672 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -1.8126 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -3.2155 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 -3.1412 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -2.4314 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 3.0421 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 1.5343 0.2459 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 1.6824 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 0.6259 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 0.7870 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 1.9923 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 2.1206 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 3.3659 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 3.4847 -0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 2.3811 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 2.1775 -0.3561 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 0.9047 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 0.2797 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -1.8992 -0.0911 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -1.3135 1.8201 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 -1.6864 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -2.2384 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -2.5479 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -2.9329 -1.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -2.7468 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -1.9967 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 1.1633 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 1.0277 0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 2.8884 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -1.5773 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -3.5205 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -3.3915 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 3.9712 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -0.2984 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.0139 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 4.2610 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -2.3441 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.6708 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -1.9065 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 3.6858 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 2 0 21 1 1 0 22 2 1 0 23 22 2 0 23 5 1 0 24 23 1 0 24 3 2 0 25 5 1 0 25 4 2 0 26 21 1 0 26 5 2 0 27 18 1 0 27 15 1 0 28 27 1 0 28 12 2 0 29 8 2 0 29 6 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 6 1 0 34 9 1 0 35 10 1 0 36 13 1 0 37 22 1 0 38 25 1 0 39 26 1 0 40 29 1 0 M END > (620) 5QQ_5EOB_A_1401 > (620) -877068.5879969561 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 2.5074 0.3984 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 1.5990 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 1.6510 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 2.6945 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 0.2285 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 -1.1510 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -0.7704 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4651 -2.0029 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -1.6264 1.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.5964 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.1309 -1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -0.8906 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 0.2770 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 0.9085 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -0.7560 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -1.3842 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -1.3178 -0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -0.6805 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -1.2850 -1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 0.8083 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 1.1410 1.4879 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 0.3350 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.5933 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 1.2995 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 2.6682 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 1.4148 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 1.8497 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3026 1.7393 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 2.5534 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 3.7050 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 0.3880 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -0.7505 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 -1.5308 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 -1.9235 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4512 -0.2876 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -0.4510 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -2.4809 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -2.7272 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -1.1041 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.7082 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 1.8027 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -2.2790 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -2.3290 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 1.1128 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 1.0101 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 1.2902 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 1.1032 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 14 1 1 0 15 1 2 0 16 15 1 0 16 12 2 0 17 15 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 2 1 0 21 2 1 0 21 1 1 0 22 7 1 0 22 5 1 0 22 3 1 0 23 4 1 0 24 23 1 0 24 5 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 6 1 0 7 36 1 1 37 8 1 0 38 8 1 0 39 9 1 0 40 13 1 0 41 14 1 0 42 16 1 0 43 17 1 0 44 20 1 0 45 20 1 0 46 24 1 0 47 24 1 0 M END > (621) 5QW_5EPB_A_1201 > (621) -910261.3888128455 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 3.9986 -1.5491 -0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -0.5083 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -0.2918 0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 0.6399 -1.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 1.6558 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 1.0523 0.4422 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2646 1.7695 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 1.0524 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 2.2152 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 2.2158 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 1.0586 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 0.9559 -0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 2.1085 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -0.1348 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.1153 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -1.2141 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -2.4763 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -3.1354 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -4.5046 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 0.6489 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.8008 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 2.6102 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.7727 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 2.7907 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.2440 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 3.1314 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 3.1358 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 2.8948 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 2.5003 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4712 1.7955 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -1.0035 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -3.0799 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -2.4024 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 -2.4952 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -3.2293 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -4.9689 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -4.4143 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -5.1568 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 3 1 0 6 7 1 1 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 2 0 15 8 1 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 7 1 0 24 7 1 0 25 7 1 0 26 9 1 0 27 10 1 0 28 13 1 0 29 13 1 0 30 13 1 0 31 15 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 19 1 0 M END > (622) 5RM_1XM6_A_1003 > (622) -565514.3377508976 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 3.5275 0.2744 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -0.5025 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -1.7161 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 0.3025 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -0.2048 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.4862 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.6103 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 -0.4907 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 0.7886 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 0.9179 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 2.0407 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 1.6752 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 -0.4212 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 0.9075 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 0.9044 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -2.3467 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -2.5934 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -0.6318 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 1.6560 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 2.9877 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 2.4206 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 11 1 0 12 4 2 0 13 1 1 0 14 1 1 0 15 1 1 0 16 6 1 0 17 7 1 0 18 8 1 0 19 9 1 0 20 11 1 0 21 12 1 0 M END > (623) 5RN_5ETD_A_801 > (623) -324315.97577374434 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4415 -1.2490 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -0.2007 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 1.1516 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 2.1063 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 1.7515 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 0.3957 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.5520 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -1.8050 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -1.6916 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -0.3634 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 0.0382 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.7894 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 1.5176 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -1.8832 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -1.8832 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 -0.7875 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 1.4789 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 3.1523 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 2.5180 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 -2.6687 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 -2.5481 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 1.6669 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 1.9809 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 1.9804 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 8 1 0 21 9 1 0 22 13 1 0 23 13 1 0 24 13 1 0 M END > (624) 5RO_5ETB_A_801 > (624) -349003.9375120456 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.6226 -2.3928 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 -2.2103 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 -1.4009 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -1.0306 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -0.2059 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -0.1474 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -0.0493 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 0.8621 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7181 -1.2496 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -0.0414 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 1.2386 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 0.8821 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 0.9534 0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 1.7418 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -1.0756 -0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.1214 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 -0.0880 1.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -2.2305 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 1.0979 0.0051 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 2.0772 -0.2434 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -3.3134 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 -2.9847 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.5349 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -0.8605 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 1.4835 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 0.4921 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 2.5895 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -1.8275 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -0.6587 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 0.7506 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 7 5 1 0 7 4 2 0 8 6 2 0 9 6 1 0 12 5 1 0 13 10 2 0 13 8 1 0 14 11 1 0 14 8 1 0 15 10 1 0 15 9 1 0 16 11 2 0 16 6 1 0 17 10 1 0 18 9 2 0 19 7 1 0 20 12 1 0 20 11 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 12 1 0 26 12 1 0 27 14 1 0 28 15 1 0 29 17 1 0 30 17 1 0 M END > (625) 5RU_5ETK_A_202 > (625) -822703.0665897097 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.1876 0.6717 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 -0.7876 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 1.7689 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 0.2993 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -0.6121 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 1.5655 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0185 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -0.6656 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -1.5479 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 1.1516 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 0.6315 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -1.7979 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -0.5633 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.3899 -1.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 -1.6644 -0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 1.3693 0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 0.9578 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.8931 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 2.6326 -1.1295 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -2.6403 -0.0212 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 0.8083 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -1.7853 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 2.7698 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 0.1780 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -2.5618 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.5182 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -2.3524 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 2.1441 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 1.8782 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 0.4953 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 5 2 2 0 5 1 1 0 6 4 2 0 6 3 1 0 8 7 2 0 10 7 1 0 12 5 1 0 13 9 2 0 13 7 1 0 14 11 2 0 14 8 1 0 15 9 1 0 15 8 1 0 16 11 1 0 16 10 1 0 17 11 1 0 18 10 2 0 19 6 1 0 20 12 1 0 20 9 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 12 1 0 26 12 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 17 1 0 M END > (626) 5RW_5ETM_A_201 > (626) -822704.4822091146 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.7527 -0.7938 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 0.6752 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 0.2882 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 1.7675 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -0.6109 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 1.5569 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 0.0233 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 -0.6654 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -1.5430 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.1573 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 0.6283 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 -1.7915 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -0.5557 0.8439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -0.3937 -1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -1.6641 -0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.3704 0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 0.9507 -1.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 1.9027 1.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 2.6191 -1.1315 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 -2.6344 -0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -1.7933 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 0.8172 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 0.1612 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 2.7701 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.5570 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.5057 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -2.3546 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 2.1454 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 1.8709 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 0.4853 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 5 2 2 0 5 1 1 0 6 4 2 0 6 3 1 0 8 7 2 0 10 7 1 0 12 5 1 0 13 9 2 0 13 7 1 0 14 11 2 0 14 8 1 0 15 9 1 0 15 8 1 0 16 11 1 0 16 10 1 0 17 11 1 0 18 10 2 0 19 6 1 0 20 12 1 0 20 9 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 12 1 0 26 12 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 17 1 0 M END > (627) 5RW_5ETR_A_202 > (627) -822701.7514141027 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 4.4920 2.5930 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 1.7083 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 0.6346 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 0.2015 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 1.4959 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.6674 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 0.0891 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -0.8507 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -0.5854 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 1.2112 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 0.6980 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -1.4606 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -1.8358 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 3.4832 1.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -0.3111 1.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -1.5731 0.9543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 1.4267 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.4870 -0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 1.0196 1.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 1.9456 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -2.1011 0.0893 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -2.5461 0.1755 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 2.7138 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.7905 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 0.0174 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 -2.6551 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -1.5512 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -2.2519 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 2.1932 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2599 1.9284 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 0.5630 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 2 0 5 2 1 0 5 1 1 0 6 3 1 0 8 6 2 0 8 4 1 0 9 7 2 0 10 7 1 0 13 6 1 0 14 1 3 0 15 11 2 0 15 9 1 0 16 12 1 0 16 9 1 0 17 11 1 0 17 10 1 0 18 12 2 0 18 7 1 0 19 11 1 0 20 10 2 0 21 8 1 0 22 13 1 0 22 12 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 13 1 0 27 13 1 0 28 16 1 0 29 17 1 0 30 19 1 0 31 19 1 0 M END > (628) 5RY_5ETT_B_202 > (628) -880627.1705196851 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.0514 -1.3053 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -0.0480 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 1.0300 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 0.8301 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 1.6567 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 -2.5397 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 -1.4178 -0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1192 -0.1340 -0.7856 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8950 0.8483 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 1.2182 1.6701 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 2.5946 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -1.2577 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5533 -2.4982 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.3904 -1.1188 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9284 0.4829 -1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.3733 -0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 2.0810 -1.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -1.2305 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -0.3468 0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 1.7938 0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -2.4935 1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 2.2241 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -3.1954 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -1.4836 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.4199 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 0.4211 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 1.7901 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 2.2754 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 3.4346 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 2.8652 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -0.6783 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 -2.3108 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -1.0496 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 1.5720 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 2.6476 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 -2.5103 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -3.1670 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 7 1 0 13 12 1 0 14 12 1 0 15 14 1 0 15 8 1 0 16 14 1 0 16 5 1 0 16 2 1 0 17 5 2 0 17 3 1 0 18 2 1 0 18 1 2 0 19 4 2 0 19 1 1 0 20 4 1 0 21 1 1 0 22 5 1 0 23 6 1 0 7 24 1 1 8 25 1 6 26 9 1 0 27 9 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 32 13 1 0 14 33 1 6 34 20 1 0 35 20 1 0 36 21 1 0 37 21 1 0 M END > (629) 5S7_5EUB_A_303 > (629) -867191.3357091242 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -5.3793 -0.3879 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -1.0349 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 -2.2325 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -0.1121 0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -0.3108 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -1.5355 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -1.6103 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 0.8765 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 2.0538 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 3.1598 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 3.1936 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 2.0100 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 0.7914 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.4877 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -0.6346 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.5344 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.3390 -0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 -0.3881 0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.0511 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 -1.1616 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 0.2336 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 0.2354 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 0.8779 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 -2.4366 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -2.5850 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 4.0768 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 4.1392 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 1.9989 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -2.2568 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -1.8200 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 0.8111 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 14 7 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 2 0 19 15 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 4 1 0 24 6 1 0 25 7 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 16 1 0 30 17 1 0 31 19 1 0 M END > (630) 5SB_5EV9_A_801 > (630) -524317.2316698659 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 3.2769 0.1528 -0.9425 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3186 1.2065 0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5192 2.4786 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 3.3919 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 0.6872 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 0.6662 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -0.4210 -1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1560 -0.5747 0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1722 -0.5314 1.4023 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0204 -1.6324 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 -1.8232 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -1.8058 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -1.8682 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -0.9198 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -3.2456 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 0.4456 -1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.0822 -2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 0.0678 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 1.2117 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 1.2839 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 2.4226 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 2.4071 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 1.2568 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5367 0.1225 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 0.1316 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -0.9963 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 -1.1094 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -2.1756 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -0.6672 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 1.4991 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 2.2156 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 2.9753 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 2.8872 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 1.0850 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -1.4228 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 0.2482 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -0.5740 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -2.6940 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -0.9506 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -2.0070 3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -3.9772 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -3.3184 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -3.4388 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -1.1423 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 0.4873 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 2.0815 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 3.3059 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 3.2856 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6905 1.2520 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 -0.7783 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 8 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 7 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 26 1 0 27 18 1 0 28 27 2 0 1 29 1 1 2 30 1 1 31 3 1 0 32 3 1 0 33 4 1 0 34 6 1 0 7 35 1 6 8 36 1 1 9 37 1 1 38 11 1 0 39 11 1 0 40 11 1 0 41 15 1 0 42 15 1 0 43 15 1 0 44 17 1 0 45 17 1 0 46 19 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 24 1 0 M END > (631) 5SY_5EXO_A_302 > (631) -888088.6826475693 $$$$ RDKit 3D 44 48 0 0 0 0 0 0 0 0999 V2000 3.4883 4.7998 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 3.3854 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 2.3924 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 2.8833 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 1.5866 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 1.2759 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -0.0704 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -1.0273 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -2.2868 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -3.1910 1.7556 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -0.4215 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -1.6841 -0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.6567 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -3.7696 0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -3.5582 -0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -2.3328 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -1.6920 -1.6103 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0822 -2.7292 -2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -0.8851 -0.7527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -1.5125 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -0.8414 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 0.5823 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7763 1.2543 1.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 2.5632 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 3.3109 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 2.6363 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 1.2395 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 0.4927 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 1.0139 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 5.3107 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 5.2965 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 4.8499 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 2.4988 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -0.7405 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 0.2600 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -0.9727 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -3.5526 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -2.2668 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -3.1333 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -2.5877 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -1.3519 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 3.0549 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 4.3875 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 3.1487 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 7 2 0 12 11 1 0 13 12 1 0 13 9 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 12 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 27 1 0 28 19 1 0 29 28 2 0 30 1 1 0 31 1 1 0 32 1 1 0 33 3 1 0 34 8 1 0 35 11 1 0 17 36 1 6 37 18 1 0 38 18 1 0 39 18 1 0 40 20 1 0 41 21 1 0 42 24 1 0 43 25 1 0 44 26 1 0 M END > (632) 5SZ_5EYC_A_1401 > (632) -847674.5403428621 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 5.7830 -1.4354 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -2.1286 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -0.3272 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -0.4609 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 0.2312 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 1.7260 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 1.6066 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 1.9897 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.2061 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -1.4260 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -1.5539 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -0.2551 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -0.4089 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 -0.8240 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 0.1635 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.3861 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 2.3656 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 0.2128 0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 0.4315 0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -0.1273 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -1.5978 -0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 -1.8809 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -3.1535 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -1.4955 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -0.4439 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -0.2601 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 0.1187 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 2.1963 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 1.6845 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 2.0100 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 3.0710 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 1.5753 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -0.7358 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3536 -2.3811 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 -2.4807 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -1.5206 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 -0.3353 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 -1.6032 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 0.2642 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 1.1548 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 1.6132 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 3.4061 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 2.3495 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 0.5073 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 4 1 0 6 5 1 0 8 6 1 0 11 10 1 0 12 9 2 0 13 11 1 0 13 9 1 0 14 10 1 0 15 14 1 0 15 13 1 0 16 9 1 0 16 8 1 0 17 7 1 0 17 6 1 0 18 7 1 0 18 4 1 0 18 3 1 0 19 3 1 0 20 19 2 0 20 1 1 0 21 3 2 0 21 2 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 20 1 0 M END > (633) 5T4_5EZG_A_301 > (633) -586793.9839203809 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 2.9109 -2.2904 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -1.9281 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -2.2505 0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -2.9885 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -2.7205 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.6295 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -1.8827 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -1.1163 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 0.0263 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 1.2375 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 0.8748 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 2.0983 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 2.5831 -0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 3.0754 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 1.9310 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 1.9273 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 1.8823 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 1.2323 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 0.5961 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 -0.1129 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 -0.7101 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 0.6661 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 1.3135 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -4.0558 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -2.6414 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -3.5035 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -1.7664 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -3.6300 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -2.1110 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -0.7989 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -2.1729 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -1.8022 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.7452 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -0.3827 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.3721 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 1.9600 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.1067 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 0.4736 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 1.8536 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 2.9040 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 3.5895 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 3.8157 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 2.3155 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 1.2200 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 2.3503 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 1.2008 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 0.2046 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 1.3478 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 10 1 0 16 13 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 3 0 22 19 1 0 23 22 2 0 23 16 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 15 1 0 44 15 1 0 45 17 1 0 46 18 1 0 47 22 1 0 48 23 1 0 M END > (634) 5TD_5F0F_A_301 > (634) -614482.384567321 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 -4.7530 -0.2803 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.7521 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -2.3064 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 1.3399 -0.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -2.1968 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 0.6709 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 0.4634 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 1.5249 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 2.8278 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 3.0413 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 1.9893 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 0.1938 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 0.4427 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 0.9042 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -0.0470 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 0.4046 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -0.8051 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.0026 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 -1.4735 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.9164 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -0.3814 1.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -0.7569 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 0.7452 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -0.9097 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.8237 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -2.3451 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -3.3458 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -1.7320 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 2.1978 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -2.8534 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -2.5180 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.5215 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 3.6569 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 4.0473 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 2.1973 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 1.1931 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -0.4940 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 1.9026 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 0.9736 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.0863 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.7063 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 1.2592 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -0.8760 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -0.7361 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -2.2545 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -2.8848 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 -1.4437 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -2.0779 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 -0.1067 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 -0.6795 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 3 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 4 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 15 1 0 20 12 2 0 21 6 1 0 21 2 1 0 21 1 1 0 22 5 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 7 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 17 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 22 1 0 50 22 1 0 M END > (635) 5TE_5F0C_A_301 > (635) -581249.5390871986 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -3.5437 0.8440 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 1.6269 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 2.5109 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 2.4517 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 2.1823 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 3.0217 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 2.7934 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 1.7074 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 1.1894 0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 0.1347 -0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -0.0164 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.0945 -1.6238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7220 -2.2627 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -1.5261 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.7164 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -2.0734 -1.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -2.1112 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -2.3881 1.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -2.3484 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -2.0433 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -1.7530 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 -1.7792 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 0.9647 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 1.1818 -0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 0.1917 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.5258 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2217 0.2310 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 0.9336 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 3.2127 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 3.0733 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 1.9012 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 3.1580 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 3.8295 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 3.3912 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -0.6856 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -3.0138 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -1.9030 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 -2.7176 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -1.6174 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -2.2738 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -2.5719 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -2.0360 3.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -1.5149 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 22 14 1 0 23 11 1 0 23 8 1 0 24 23 1 0 24 5 2 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 6 1 0 34 7 1 0 12 35 1 6 36 13 1 0 37 13 1 0 38 13 1 0 39 15 1 0 40 16 1 0 41 19 1 0 42 20 1 0 43 21 1 0 M END > (636) 5TF_3ZCL_A_1 > (636) -654631.5085718964 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 3.8173 -0.8001 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -0.2518 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 1.2214 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 1.1746 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 0.0783 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -0.7351 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 0.1032 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.7458 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -1.9269 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.0963 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 1.2854 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 1.4929 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 0.1015 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -0.8039 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -1.8492 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -0.7216 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 -0.4025 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -0.7395 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 1.7652 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 1.6966 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 2.1373 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 0.8835 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 0.5423 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -1.1833 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -1.5527 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 0.5549 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 0.9127 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 1.4460 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 1.9634 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 2.2514 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 1.7909 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -0.0888 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 -0.0332 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.9214 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.7987 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 10 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 14 1 0 M END > (637) 5TO_5F1J_A_301 > (637) -376713.23416649236 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -5.4283 -1.1268 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 -1.2284 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -2.4707 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -0.0038 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -0.0031 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 1.0410 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -0.0020 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 0.0692 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 1.1199 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 1.0442 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.0413 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.0387 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.0122 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.1359 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -1.2190 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 0.0651 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 1.1484 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 2.4048 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4335 -1.1255 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -1.9990 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -2.6196 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -3.3407 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -2.3598 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 1.8454 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 1.8534 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -1.8416 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -1.8376 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.0913 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -2.1410 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 3.1041 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 2.8442 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 2.1939 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 6 5 2 0 8 7 1 0 8 1 1 0 9 8 2 0 10 7 2 0 10 6 1 0 11 7 1 0 12 11 2 0 12 5 1 0 13 5 1 0 14 13 2 0 15 13 1 0 15 2 2 0 16 4 2 0 17 14 1 0 17 4 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 3 1 0 22 3 1 0 23 3 1 0 24 6 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 14 1 0 29 15 1 0 30 18 1 0 31 18 1 0 32 18 1 0 M END > (638) 5TU_5F25_B_201 > (638) -503560.34562248626 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.1621 0.7768 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.8792 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -1.5736 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 0.2165 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 1.4388 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -0.5278 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 -0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -0.0869 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 0.9861 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 0.3750 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -1.3732 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 1.6265 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.1136 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -0.9812 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 2.8832 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -2.6026 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 0.6736 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.6706 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -0.8529 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 1.5849 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 1.5846 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 2.1590 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 2.4280 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -1.9143 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -0.9314 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 -0.9336 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 3 1 0 6 1 2 0 7 6 1 0 9 8 2 0 9 1 1 0 10 7 1 0 10 4 1 0 11 8 1 0 11 3 2 0 12 10 1 0 12 2 2 0 13 8 1 0 13 5 1 0 14 7 2 0 15 13 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 5 1 0 24 12 1 0 25 15 1 0 26 15 1 0 27 15 1 0 M END > (639) 5TY_5F2P_A_201 > (639) -428602.0933726422 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 4.3898 -1.2106 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -0.6498 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 0.6639 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 0.7675 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 1.8603 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -1.3972 0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -0.5091 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.6855 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 0.3797 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.7099 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 2.8645 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 0.2510 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 -1.0711 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 -1.7912 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -0.9046 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -2.1594 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -0.6017 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 2.8146 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 2.7496 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 2.8950 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 3.8000 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 -1.6219 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -1.2185 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -1.9109 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 -2.7734 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 -0.3435 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 -1.8793 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -0.3652 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 2 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 5 2 0 11 10 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 1 1 0 17 1 1 0 18 5 1 0 19 11 1 0 20 11 1 0 21 11 1 0 22 13 1 0 23 14 1 0 24 14 1 0 25 14 1 0 26 15 1 0 27 15 1 0 28 15 1 0 M END > (640) 5U1_4UCT_A_1320 > (640) -439421.8571524552 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 3.1603 -1.9710 0.4326 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -0.8193 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 0.3461 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 0.4249 -0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 1.4585 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 1.5418 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 2.5756 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.7720 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 0.3679 0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 0.4020 0.8314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8160 0.8322 -0.4134 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3325 2.1217 -0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -0.1990 -0.4420 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0891 0.2545 0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.3967 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4447 -0.8367 1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 -2.3839 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -1.6932 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 2.3206 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -1.6259 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 1.1332 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 0.7117 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 2.7297 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -0.4620 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 1.2227 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.9263 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -2.8703 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -3.1485 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -2.3239 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 2 0 8 2 2 0 9 8 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 16 10 1 0 17 15 1 0 18 17 1 0 19 5 1 0 20 8 1 0 10 21 1 1 11 22 1 6 23 12 1 0 13 24 1 6 25 14 1 0 15 26 1 1 27 17 1 0 28 17 1 0 29 18 1 0 M END > (641) 5UD_1TGV_B_5002 > (641) -634386.2975558385 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.1597 -1.9722 -0.4313 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -0.8201 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 0.3453 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 0.4239 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 1.4581 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.5418 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 2.5757 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -0.7723 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 0.3680 -0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 0.4028 -0.8311 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8153 0.8320 0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3307 2.1221 0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -0.1982 0.4412 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0884 0.2570 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -1.3955 -0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4444 -0.8354 -1.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -2.3844 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -1.6948 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 2.3203 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -1.6263 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 1.1349 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.7096 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 2.7294 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -0.4620 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.2252 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -1.9239 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -2.8737 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -3.1465 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -2.3261 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 2 0 8 2 2 0 9 8 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 16 10 1 0 17 15 1 0 18 17 1 0 19 5 1 0 20 8 1 0 10 21 1 6 11 22 1 1 23 12 1 0 13 24 1 1 25 14 1 0 15 26 1 6 27 17 1 0 28 17 1 0 29 18 1 0 M END > (642) 5UD_4PB2_A_501 > (642) -634391.1044014207 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -1.5985 1.8020 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -2.2313 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 2.4819 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.9388 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -2.0903 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 2.4207 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 1.5828 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 0.3762 -0.9938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4257 -0.9440 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -3.3014 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -3.3735 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -1.7719 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 0.5985 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 3.4209 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 1.4931 -0.5506 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.0222 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 0.7440 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 0.0616 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 -0.1101 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 0.4018 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 1.7753 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -0.6015 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -1.5136 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -2.5847 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 2.1910 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -2.2829 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 3.4074 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -2.0362 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 2.4956 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 0.7216 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 1.6293 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 0.3102 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -4.1891 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -4.3178 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -0.1309 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -0.8600 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 2.2265 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 2.3916 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 1.7376 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -3.4112 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -2.9585 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -2.2029 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 1 0 9 8 1 0 9 5 1 0 10 5 2 0 11 10 1 0 11 2 2 0 13 1 1 0 14 6 2 0 15 8 1 0 15 7 1 0 15 6 1 0 16 9 2 0 16 2 1 0 17 8 1 0 17 4 2 0 18 17 1 0 18 13 2 0 19 13 1 0 20 19 2 0 21 20 1 0 22 20 1 0 22 12 1 0 23 19 1 0 23 12 2 0 24 23 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 7 1 0 8 32 1 6 33 10 1 0 34 11 1 0 35 16 1 0 36 18 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 24 1 0 41 24 1 0 42 24 1 0 M END > (643) 5W4_5FBX_A_201 > (643) -648616.3400709978 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 -1.8728 -1.7625 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -1.6750 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 1.1977 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 1.8657 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 2.5851 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.3220 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 2.0839 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 1.4095 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 0.9684 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 0.4266 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.7258 0.9065 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 0.3060 1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 -0.5593 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -1.0656 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 -2.0053 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -2.4103 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -1.8957 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -0.9769 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -0.5468 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -0.8693 2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -0.4609 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -1.1449 2.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 0.7401 1.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 0.9772 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 1.9891 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 0.9792 0.3271 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.8449 1.7650 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 1.0422 1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -0.5944 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -0.8975 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -1.0958 -2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -2.9221 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -2.4596 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -1.0158 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -2.1197 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -2.3602 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -1.2279 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 2.5222 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.0417 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 3.6338 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 2.8477 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 2.4241 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 1.3930 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -2.4129 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -3.1358 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -2.2214 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -0.5621 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -0.3159 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -1.9342 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 1.1920 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 0.4741 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -0.0679 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 -1.7998 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -1.7013 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -0.1288 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -3.6211 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -3.4648 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -3.3325 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.8584 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 6 4 1 0 7 6 2 0 8 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 14 1 0 19 12 2 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 23 3 1 0 24 8 2 0 24 3 1 0 25 5 1 0 25 4 1 0 26 8 1 0 27 26 2 0 28 26 2 0 29 26 1 0 29 2 1 0 30 29 1 0 31 30 1 0 31 1 1 0 32 1 1 0 33 32 1 0 33 2 1 0 34 1 1 0 35 1 1 0 36 2 1 0 37 2 1 0 38 5 1 0 39 5 1 0 40 5 1 0 41 6 1 0 42 7 1 0 43 11 1 0 44 15 1 0 45 16 1 0 46 17 1 0 47 18 1 0 48 20 1 0 49 20 1 0 50 23 1 0 51 24 1 0 52 30 1 0 53 30 1 0 54 31 1 0 55 31 1 0 56 32 1 0 57 32 1 0 58 33 1 0 59 33 1 0 M END > (644) 5WJ_5F91_A_501 > (644) -1183812.8458844263 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 3.2514 -2.5630 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -1.2143 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -0.0867 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 1.2429 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 2.2619 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 1.3066 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 2.6292 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 0.1931 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.3221 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -1.0979 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.2117 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -2.0738 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -0.7952 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.7098 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 0.4005 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 1.5382 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 0.0441 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -3.1286 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -2.4601 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.1291 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 -0.1228 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 2.7819 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 3.3409 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.7819 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.2904 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -3.2016 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -2.9477 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -1.6044 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5253 -0.5380 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 0.9577 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 -0.5396 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 2 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 9 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 3 1 0 22 7 1 0 23 7 1 0 24 7 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 29 17 1 0 30 17 1 0 31 17 1 0 M END > (645) 5WT_5FE8_A_901 > (645) -479630.45136554196 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.1725 -0.7501 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.4068 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 0.4025 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.3597 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -0.9949 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -2.0849 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -2.1279 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 1.3925 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 1.4712 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 2.9211 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 0.9834 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 -1.1508 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.7644 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 0.5029 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -1.1786 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -0.9980 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -3.0542 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -1.8865 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -2.8248 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -2.4756 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 3.4934 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 3.1897 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 3.1606 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -0.9560 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -2.2060 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 -1.4704 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -0.8228 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 1.1095 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 3 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 3 2 0 9 2 1 0 10 9 1 0 11 9 2 0 11 4 1 0 12 4 1 0 13 12 1 0 14 13 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 13 1 0 27 13 1 0 28 14 1 0 M END > (646) 5WU_5FE7_A_902 > (646) -407814.49087789404 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.2932 -0.9039 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 -1.0624 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 0.0560 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.1339 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.2671 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -2.5681 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -0.8689 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 0.5149 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 0.9588 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 2.2711 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 2.4386 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 1.3646 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -0.3625 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 -1.9118 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -0.3831 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -3.2508 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -2.7704 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 3.1021 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 3.4384 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 1.5803 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 3 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 6 1 0 17 6 1 0 18 10 1 0 19 11 1 0 20 12 1 0 M END > (647) 5WX_5FE3_B_904 > (647) -357658.0092930595 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 4.1735 1.5612 0.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.4937 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 0.6750 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 0.2437 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 2.2322 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.5650 0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 0.0992 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 1.4042 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 2.1012 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 2.9444 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 2.1147 0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0528 2.7351 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.6877 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -0.4608 -0.3146 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -1.4815 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -2.5256 -0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6535 -1.9336 -1.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -3.3243 0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1330 -4.5724 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -2.4187 0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0718 -3.1400 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -1.7913 -0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0705 -0.3976 -0.9032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 1.8178 -1.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 3.5714 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 0.5571 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -0.2348 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 2.6927 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 2.1556 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 3.6410 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 2.8052 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 0.6897 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 0.2915 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -1.9808 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -0.7980 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -3.1875 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -3.4438 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -4.7921 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -1.6225 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -2.4895 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -2.3126 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.1007 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 4.0271 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 5 2 2 0 5 1 1 0 6 4 1 0 7 6 2 0 7 2 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 20 1 0 22 17 1 0 23 22 1 0 23 7 1 0 23 3 1 0 24 3 2 0 24 2 1 0 25 5 1 0 26 3 1 0 27 4 1 0 11 28 1 1 29 12 1 0 30 12 1 0 31 10 1 0 32 13 1 0 33 13 1 0 34 15 1 0 35 15 1 0 16 36 1 6 18 37 1 1 38 19 1 0 20 39 1 1 40 21 1 0 22 41 1 6 42 25 1 0 43 25 1 0 M END > (648) 5X8_5FF0_A_409 > (648) -1010281.0904372238 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0265 -1.3279 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 0.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 0.0319 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 -0.6508 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 0.7271 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -1.1471 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -0.3431 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 1.6528 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -0.2115 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 1.1576 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -0.6770 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 -2.2075 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -0.4551 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -0.4551 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 2.7092 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.8338 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -1.7808 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 4 2 0 5 2 1 0 6 4 1 0 7 2 1 0 7 1 1 0 8 5 1 0 9 6 2 0 10 9 1 0 10 8 2 0 11 9 1 0 11 3 2 0 12 6 1 0 13 7 1 0 14 7 1 0 15 8 1 0 16 10 1 0 17 11 1 0 M END > (649) 5XC_5FFF_A_302 > (649) -335387.0109560448 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 0.8613 3.9434 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 3.8037 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 2.4874 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 1.3272 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 0.0962 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 2.3978 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 1.1679 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 0.0294 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -1.5702 0.2942 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.1626 -2.5944 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -1.5746 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -1.6310 -1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -1.1349 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -1.8317 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -1.2725 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -1.6870 0.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -2.8907 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 -0.7644 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -0.8123 0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 0.2418 -0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 1.3800 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -0.0502 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 0.6462 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 0.0967 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 0.6863 -2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 1.9473 -2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 3.9248 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 4.8812 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 3.1217 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 4.6257 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 3.8613 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 1.3905 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -0.8172 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 3.2958 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 1.0759 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -1.1610 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -2.7544 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 -2.8905 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -2.9182 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -3.7698 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 1.4033 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 2.3081 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 1.2826 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 1.5860 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.9083 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 2.2278 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.6908 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 2 0 11 9 2 0 12 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 20 1 0 22 15 2 0 23 22 1 0 24 23 2 0 24 13 1 0 25 24 1 0 26 25 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 7 1 0 36 12 1 0 37 14 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 21 1 0 42 21 1 0 43 21 1 0 44 23 1 0 45 26 1 0 46 26 1 0 47 26 1 0 M END > (650) 5XD_5FFY_A_801 > (650) -980667.4916605437 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -2.3181 -1.6089 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -2.8605 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -2.8884 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -2.4665 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 -1.4603 0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -0.8974 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -1.4028 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -0.8682 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -1.1653 -0.7442 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -2.1605 -1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -0.3716 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 -0.3800 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 0.4322 0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 1.4127 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 0.1493 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.7061 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.2189 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.9234 1.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 1.5049 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 2.1412 1.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 1.2674 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 0.7647 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 0.4989 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 0.7552 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.3106 -2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 1.5935 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 2.2093 -0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.5044 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -1.7039 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -0.7409 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -2.8076 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -3.7501 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -2.1500 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -3.8659 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -2.0395 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -3.3363 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -2.2038 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -3.1565 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 -1.9555 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -2.1195 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 1.1895 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 1.3758 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 2.4125 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 1.5388 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 1.2387 2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.5788 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 0.0967 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 0.5406 -3.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.5283 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.9613 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 1.5973 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 3.2118 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 13 1 0 15 8 2 0 16 15 1 0 17 16 2 0 17 6 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 26 1 0 28 27 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 4 1 0 37 7 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 16 1 0 45 18 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 25 1 0 50 28 1 0 51 28 1 0 52 28 1 0 M END > (651) 5XF_5FG5_B_802 > (651) -790842.5686979461 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -2.0387 0.2418 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -1.0296 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -1.6986 0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -0.8888 0.9097 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 0.3298 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -1.6475 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -2.4902 -0.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.7413 -0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -2.0831 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.3822 0.9297 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 -2.1106 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 1.7957 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 1.5882 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.2872 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.7299 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -0.4920 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 0.7661 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 1.3453 1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 1.3885 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 2.2725 -0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1328 1.2683 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 0.9034 -1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.8110 -1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 3.0573 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 2.5966 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -1.3645 -2.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 -2.7544 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -2.5598 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 2.7747 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 0.1466 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 -1.2901 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 0.9274 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.0404 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.0143 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 2.9391 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 0.0448 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 3.6568 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 2.4901 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 3.5902 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 2.4002 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.9229 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 -1.7835 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -1.3938 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 2 0 11 9 1 0 13 12 1 0 14 13 1 0 15 14 2 0 15 11 1 0 16 15 1 0 17 16 1 0 17 12 2 0 18 5 2 0 19 1 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 20 1 0 25 13 2 0 27 11 1 0 28 11 1 0 29 12 1 0 30 14 1 0 31 16 1 0 32 17 1 0 33 19 1 0 34 19 1 0 20 35 1 6 36 22 1 0 37 24 1 0 38 24 1 0 39 25 1 0 40 25 1 0 41 26 1 0 42 26 1 0 43 26 1 0 M CHG 4 4 -1 9 1 10 1 16 -1 M END > (652) 5XP_5FHM_A_304 > (652) -794827.6511360348 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.3423 1.0249 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -0.2166 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -0.6727 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -2.5039 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.6503 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 0.0491 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 0.0665 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 -1.7173 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 -0.6405 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 -0.9308 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -2.0284 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 0.2446 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 1.4876 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 2.5508 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 2.3777 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 1.1307 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 1.9921 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -1.9531 0.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -1.9327 0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 0.2054 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 1.3429 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 1.3209 -0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -0.9534 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -3.5485 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 -0.9086 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3032 -2.1098 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 -2.5223 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4449 -1.3118 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 1.6112 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 3.5188 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 3.2012 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 2.2294 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 2.0546 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 6 5 1 0 6 3 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 12 7 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 7 1 0 16 1 1 0 17 1 2 0 18 4 2 0 18 3 1 0 19 5 2 0 19 4 1 0 20 5 1 0 21 20 2 0 22 21 1 0 22 6 1 0 23 2 1 0 24 4 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 8 1 0 29 13 1 0 30 14 1 0 31 15 1 0 32 21 1 0 33 22 1 0 M END > (653) 5XS_5H85_A_1201 > (653) -652815.4105433084 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 0.1115 0.0249 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 0.2369 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 0.6226 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.4420 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 2.2675 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.4030 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 0.7526 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 0.0696 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 1.1176 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 2.4205 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 1.3957 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 0.3244 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.9680 0.9455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -0.7260 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.7737 -0.8358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.2937 -2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -0.6040 1.3285 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -1.3736 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -1.0859 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 -2.0247 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -3.1758 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 0.2107 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 -0.5446 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 3.0581 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5548 -0.1510 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 1.3684 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 1.2974 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.0491 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 3.3227 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 1.4931 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -1.0764 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 -2.4559 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -2.4289 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -1.4964 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 -3.7332 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 -2.7949 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -3.8550 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 7 6 1 0 8 2 2 0 9 8 1 0 9 5 2 0 10 5 1 0 11 10 2 0 11 2 1 0 12 4 1 0 12 3 1 0 13 4 2 0 14 13 1 0 14 1 2 0 15 12 1 0 15 6 2 0 16 3 2 0 17 6 1 0 17 4 1 0 18 14 1 0 19 18 1 0 19 8 1 0 20 19 1 0 21 20 1 0 22 1 1 0 23 2 1 0 24 5 1 0 25 7 1 0 26 7 1 0 27 7 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 18 1 0 32 18 1 0 33 20 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 21 1 0 M END > (654) 5YC_5H8H_B_303 > (654) -799642.8645740798 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 0.0986 0.5751 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 -1.0944 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -0.0251 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 -0.4701 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.1953 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -0.2902 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 0.5969 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -0.8651 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -1.2128 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 0.3041 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 0.1019 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 0.0213 0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 1.1385 -1.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 1.1233 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 -3.2832 -0.5017 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -2.1100 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -1.9477 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -0.7533 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.4923 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 2.5072 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 3.5337 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.7786 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -0.5311 2.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 0.5256 -1.8844 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5672 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0502 -1.2392 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 -2.2005 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -0.6943 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4903 -0.1619 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 -1.7551 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 -2.1776 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -0.4573 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 0.8843 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -2.7548 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -0.6562 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 3.0176 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 2.0303 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 4.2748 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 4.0430 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 3.0464 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 1.4826 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 2.8602 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 1 0 6 4 2 0 8 6 1 0 9 5 1 0 9 8 1 0 11 10 1 0 11 2 2 0 12 7 1 0 12 4 1 0 12 3 1 0 13 7 2 0 14 13 1 0 14 1 2 0 16 15 1 0 16 2 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 10 1 0 20 19 1 0 21 20 1 0 22 19 1 0 22 14 1 0 23 3 2 0 24 7 1 0 24 6 1 0 25 1 1 0 26 2 1 0 27 5 1 0 28 5 1 0 29 8 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 11 1 0 34 17 1 0 35 18 1 0 36 20 1 0 37 20 1 0 38 21 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 22 1 0 M END > (655) 5YE_5H8Q_B_302 > (655) -900508.8858747242 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -3.0484 -2.0374 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 -0.9830 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -0.1226 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -0.4446 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 0.5680 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 1.8810 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 2.2163 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 1.2022 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 1.2649 -0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 0.0390 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2634 -0.1722 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 0.2450 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 1.0750 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 0.7757 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -0.3654 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.2096 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -0.8988 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 -0.6634 0.0801 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 -1.6345 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -2.7927 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -2.5145 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -1.5769 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -1.4616 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 2.6547 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 3.2369 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 2.1112 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 1.9538 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 1.4094 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -2.0891 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -1.5407 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -2.1044 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -2.3879 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -0.8876 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 10 2 1 0 11 10 2 0 12 5 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 2 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 4 1 0 24 6 1 0 25 7 1 0 26 9 1 0 27 13 1 0 28 14 1 0 29 16 1 0 30 17 1 0 31 19 1 0 32 19 1 0 33 19 1 0 M END > (656) 5ZM_5ALN_A_1554 > (656) -532492.5664024043 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 0.3183 -1.0884 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 0.1362 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.3037 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -0.8201 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 1.2790 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 1.2082 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -0.7266 -0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 1.3649 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 -1.1682 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -0.0241 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -0.1055 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 1.0949 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -1.3789 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -1.9951 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -1.6202 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 2.2325 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 2.1201 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 0.2632 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 -0.9744 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 -2.1353 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 1.7341 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 1.6690 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 0.8301 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 -1.2504 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -2.0834 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 -1.8157 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 4 1 0 8 3 2 0 9 1 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 1 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 9 1 0 21 12 1 0 22 12 1 0 23 12 1 0 24 13 1 0 25 13 1 0 26 13 1 0 M END > (657) 601_5HCO_A_404 > (657) -370639.7027380587 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -2.6244 -0.0438 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -1.0425 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.5205 0.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8294 -1.4905 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 1.7995 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 0.4857 -0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -1.7651 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.8723 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 2.0734 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 0.9828 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.4231 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -0.5702 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -1.8902 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -0.5454 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -0.1446 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 2.4315 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 2.0011 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -2.4973 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -2.2040 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -0.0060 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 -1.6722 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -1.1936 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.8965 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 0.5404 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 1 0 6 5 1 0 6 3 1 0 7 4 1 0 7 3 1 0 8 3 1 0 9 5 1 0 10 1 1 0 11 1 1 0 12 1 1 0 13 2 1 0 14 2 1 0 3 15 1 1 16 5 1 0 17 5 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 M END > (658) 60A_5FDQ_A_703 > (658) -337777.2729444653 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -2.7105 -0.4628 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -1.8093 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -2.5451 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -2.7422 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -1.3886 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -0.3130 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 1.9201 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 0.5611 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -0.5449 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 0.2639 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 0.5463 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 0.6027 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 1.9517 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 2.6432 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 1.7861 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -2.8442 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.1704 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -1.2377 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -3.4328 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 0.9279 -0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 1.7934 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 3.1825 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 0.4223 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -2.0602 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -3.2707 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 -1.5408 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -0.6231 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 0.1720 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 1.1308 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.2588 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 2.4226 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 2.1002 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 0.8416 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 -4.4338 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 3.9225 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 3.3008 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 1.3179 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -0.4486 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 4 2 0 6 5 1 0 9 8 1 0 9 6 2 0 12 11 2 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 1 0 16 3 2 0 16 2 1 0 17 1 1 0 18 17 2 0 18 5 1 0 18 3 1 0 19 4 1 0 19 3 1 0 20 7 2 0 20 6 1 0 21 8 2 0 21 7 1 0 22 7 1 0 23 8 1 0 23 10 1 0 24 2 1 0 25 4 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 13 1 0 32 15 1 0 33 17 1 0 34 19 1 0 35 22 1 0 36 22 1 0 37 23 1 0 38 23 1 0 M END > (659) 61Y_5HKM_A_403 > (659) -629225.0716568546 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 3.1622 1.1150 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.7478 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -0.5883 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.5561 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -1.1921 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.1481 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 0.5484 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 1.7682 1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 1.8011 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 0.8072 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 2.9199 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 3.0202 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 2.0059 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.9015 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -0.2567 -2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -1.2385 -1.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -1.7000 -0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -2.5748 -0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -2.6315 0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -1.8185 1.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 -1.2250 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -0.3700 1.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 2.1561 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 1.5063 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 -0.8747 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -2.5989 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.9466 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.7376 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -0.2603 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.0405 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 3.6936 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 3.8897 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 2.0753 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.7061 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 0.0583 -3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -2.0305 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 0.0818 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.1949 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 21 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 22 1 0 38 22 1 0 M END > (660) 620_4XRJ_A_401 > (660) -618450.5097403774 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -2.1204 2.3887 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -1.8347 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -2.1580 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 -2.5113 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -2.4826 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -1.4354 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.1166 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 0.7438 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 2.2381 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 1.4812 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 0.2812 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 2.6693 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.2390 2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 3.4440 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 0.6374 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 0.2158 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 1.1332 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -1.1287 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 -1.4527 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -2.0024 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -2.1213 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 1.8939 -2.3902 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -1.4865 -2.3875 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 1.8278 0.6614 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -0.3946 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -1.8450 -0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -2.1352 1.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 1.8642 0.4274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 0.4032 2.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -2.7757 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -2.7215 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -1.2805 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 -2.0711 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 3.1609 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -0.3314 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 3.6419 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 0.8683 3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 2.2773 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 1.1757 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 3.9850 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 4.1615 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 2.9998 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.8831 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 -2.3730 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -1.5813 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 -2.9916 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 -0.3682 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -2.0538 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 7 6 1 0 8 7 2 0 10 9 1 0 11 10 2 0 11 7 1 0 12 1 2 0 14 1 1 0 16 15 1 0 17 16 2 0 17 1 1 0 18 16 1 0 19 18 2 0 20 18 1 0 21 20 1 0 21 5 1 0 21 2 2 0 22 10 1 0 23 2 1 0 24 15 2 0 24 12 1 0 25 19 1 0 25 15 1 0 26 3 2 0 26 2 1 0 27 6 1 0 27 3 1 0 28 9 2 0 28 8 1 0 29 13 1 0 29 8 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 6 1 0 34 9 1 0 35 11 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 13 1 0 40 14 1 0 41 14 1 0 42 14 1 0 43 17 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 25 1 0 48 27 1 0 M END > (661) 622_6N33_A_1001 > (661) -854228.1939632024 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 0.2140 -1.4061 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 1.5038 0.0255 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4242 -1.8961 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 1.4585 1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -4.0598 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 3.8558 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 4.9949 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 0.8162 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -4.4090 -0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 0.8449 -0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 2.8548 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -1.6700 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.2953 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -0.8736 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.0809 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -1.7155 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -2.9488 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -0.5747 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 3.0633 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 1.7824 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 0.7337 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -1.0877 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 -0.5411 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 0.4910 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -3.6684 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -2.1936 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -2.9791 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -1.7996 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 3.6692 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -2.9042 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 2.3727 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 1.0326 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -5.0166 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 2.9123 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 4.2211 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 4.5756 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 5.4284 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 4.8503 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 5.6992 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -2.7380 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 0.7199 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 -1.2863 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 2.1512 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 -1.6368 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -3.8517 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 0.3288 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 3.6815 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 2.9665 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 2.9694 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 10 2 2 0 11 2 2 0 14 12 2 0 15 13 1 0 17 16 2 0 20 19 1 0 21 8 2 0 21 20 1 0 22 13 2 0 22 12 1 0 22 3 1 0 23 21 1 0 23 18 2 0 23 16 1 0 24 15 2 0 24 14 1 0 24 2 1 0 25 9 2 0 25 5 1 0 26 25 1 0 26 1 2 0 27 17 1 0 27 5 1 0 28 27 2 0 28 26 1 0 28 18 1 0 29 7 1 0 29 19 1 0 29 6 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 6 1 0 36 6 1 0 37 7 1 0 38 7 1 0 39 7 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 29 1 0 M END > (662) 62K_4FKW_A_301 > (662) -1085835.5254828727 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.0270 -0.3837 -0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4320 1.4208 0.6212 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -0.3588 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -1.3658 0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5349 0.0304 -1.0168 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -1.0591 -0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 -2.7023 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 -1.0646 0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4021 -0.6954 1.0024 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 -1.7992 1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5445 0.4206 0.5954 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9197 0.6986 0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 1.2254 -0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3944 0.9517 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 2.7382 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2388 3.1562 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.3740 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -2.5256 -0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.1521 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 1.1633 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 0.1366 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.0552 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 1.1056 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 0.2433 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -0.6619 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -0.7154 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 0.2588 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -0.6906 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 0.5634 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 -1.2223 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -1.8701 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -2.8781 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 -1.3438 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 -2.7129 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 0.6909 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3774 0.0069 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 0.9412 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 3.2630 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 2.9965 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 2.5773 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 1.7242 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 1.8123 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -1.3133 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -1.4008 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 1 1 0 7 4 1 0 8 4 1 0 10 8 1 0 11 8 1 0 12 11 1 0 13 11 1 0 14 13 1 0 14 1 1 0 15 13 1 0 16 15 1 0 17 6 1 0 17 3 1 0 18 17 2 0 19 6 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 24 1 0 27 9 1 0 27 5 1 0 27 2 1 0 1 28 1 6 29 3 1 0 4 30 1 1 31 6 1 0 32 7 1 0 8 33 1 6 34 10 1 0 11 35 1 1 36 12 1 0 13 37 1 6 38 15 1 0 39 15 1 0 40 16 1 0 41 22 1 0 42 23 1 0 43 25 1 0 44 26 1 0 M END > (663) 62N_3ZCQ_A_998 > (663) -952875.8364419414 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -0.0879 1.9670 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 3.1243 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 3.5387 0.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 1.1662 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 2.9825 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2217 1.9562 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 1.0695 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 1.5668 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 2.7697 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -0.2070 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -1.3055 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -1.5212 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.3555 0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -3.0556 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -2.9811 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -2.0893 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -3.8899 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -3.6263 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.3696 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -1.1430 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 0.0282 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.0275 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -1.2463 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -2.4086 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 1.2259 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 1.5607 -1.4936 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 2.2953 0.5252 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 1.1040 -0.1256 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 1.7085 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 3.7491 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 0.2654 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 3.7651 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 1.9320 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -0.0870 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -0.4539 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -0.9697 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -3.5917 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -1.9811 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -4.2058 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -4.4911 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -3.5068 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -1.1093 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 0.9790 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -1.2771 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -3.3562 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 8 1 0 9 5 1 0 9 3 2 0 10 7 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 22 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 10 1 0 35 10 1 0 36 12 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 23 1 0 45 24 1 0 M END > (664) 647_4HVS_A_1001 > (664) -834560.9752421312 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 0.7777 0.1407 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -0.6611 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -2.0518 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -2.7222 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -2.0266 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -0.6539 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 0.0455 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 1.5068 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 2.1447 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 2.2127 0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 1.5189 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 2.0743 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 1.1275 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -0.0389 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -1.2990 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.9958 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 -2.6010 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -3.7988 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -2.5625 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 -0.0868 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 3.0491 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -1.0404 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -1.9646 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -2.2209 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -2.9240 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.3520 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 11 1 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 1 1 0 15 14 1 0 16 15 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 6 1 0 21 12 1 0 22 15 1 0 23 15 1 0 24 16 1 0 25 16 1 0 26 16 1 0 M END > (665) 64C_5HRV_A_801 > (665) -454168.7079376839 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 0.4774 -0.2891 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 0.6540 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 2.0339 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 2.8485 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 2.3115 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.9522 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.1081 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -1.3286 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -1.8319 0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -2.1773 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -1.6338 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -2.3381 -0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -1.5207 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -0.2892 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 0.8613 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 1.6160 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 0.7693 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.4608 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 3.9146 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 2.9595 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 0.5061 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -3.3346 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 1.5401 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 0.4705 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 1.9026 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 2.5293 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -0.1550 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 0.5126 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 1.3107 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 11 1 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 1 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 12 1 0 23 15 1 0 24 15 1 0 25 16 1 0 26 16 1 0 27 17 1 0 28 17 1 0 29 17 1 0 M END > (666) 64E_5HRW_A_801 > (666) -478854.4560631516 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 0.1252 -0.4483 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 0.6352 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 1.9680 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 2.9295 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 2.5900 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 1.2799 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 0.2892 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -1.0839 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 -1.4183 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -2.0777 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -1.7216 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -2.5808 -0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -1.9330 -0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -0.6562 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 0.3386 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 1.1583 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 0.3003 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 1.1140 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 2.2422 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 3.9570 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.3519 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 0.9854 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -3.5781 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 1.0044 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.2066 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 1.6156 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 1.9614 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -0.1377 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 -0.5219 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 0.4877 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 1.9296 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 1.5388 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 11 1 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 1 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 12 1 0 24 15 1 0 25 15 1 0 26 16 1 0 27 16 1 0 28 17 1 0 29 17 1 0 30 18 1 0 31 18 1 0 32 18 1 0 M END > (667) 64F_5HRX_A_803 > (667) -503540.0567860345 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 1.1355 -0.2050 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -0.5421 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -0.2559 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 0.8300 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -0.1928 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 2.2054 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 1.0556 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.3362 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 0.8606 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 -1.0391 -1.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 -1.0509 1.0675 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 0.0400 -0.0011 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -1.4724 -0.0049 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 1.0097 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5549 0.1839 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 -1.4927 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.9562 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 3.1709 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 -1.3172 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 1 1 0 9 4 1 0 9 1 2 0 10 4 1 0 10 3 1 0 11 3 1 0 12 3 1 0 13 3 1 0 14 5 1 0 14 1 1 0 15 8 1 0 15 5 2 0 16 2 1 0 17 2 1 0 18 6 1 0 19 7 1 0 20 9 1 0 M END > (668) 657_5V02_R_201 > (668) -747325.3717816934 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 2.5334 0.6369 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -0.5835 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -0.7747 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.1584 -0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 1.5718 0.7881 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -2.7088 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -1.3820 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -1.8804 -1.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 1.2889 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 2.2406 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 0.7977 1.0865 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.7643 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 -1.4299 0.5256 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -0.2049 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -0.0948 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -0.9046 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 -0.7657 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 0.1909 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.9945 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 0.8778 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 1.6969 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 1.5525 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 0.5912 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -3.4700 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -3.0153 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -2.6513 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -1.9616 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.7189 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 3.0173 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 1.9844 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -1.6405 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -1.3921 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2165 0.2886 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 1.7354 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 2.4362 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 2.1736 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 0.4855 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 2 0 7 6 1 0 7 2 1 0 8 3 1 0 9 5 1 0 9 4 2 0 10 9 1 0 11 1 1 0 12 11 1 0 12 7 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 14 2 0 24 6 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 8 1 0 29 10 1 0 30 10 1 0 31 16 1 0 32 17 1 0 33 18 1 0 34 19 1 0 35 21 1 0 36 22 1 0 37 23 1 0 M END > (669) 65O_5HVB_A_201 > (669) -1049468.2564601854 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 2.0142 -1.1238 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.1862 -1.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9010 -0.8754 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 0.1977 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.9155 1.2651 S 0 0 0 0 0 6 0 0 0 0 0 0 1.7975 1.7454 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 1.8583 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 1.0069 -1.7571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 2.9801 -1.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 2.5948 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 1.8914 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.0903 2.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -0.7863 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -1.5669 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -2.7668 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -3.1491 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -2.3251 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.7356 0.0959 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -1.1646 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 1.2609 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 0.0598 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -1.0770 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -1.0553 0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 0.0883 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 1.2702 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 0.0720 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.0834 -0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6524 -0.0095 0.3462 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 -1.7716 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -1.1335 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -0.1835 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 0.9712 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -0.6463 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 2.9014 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 3.3439 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 2.4847 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 2.2364 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 3.6413 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.1133 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -3.3860 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -4.0698 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -1.8482 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3395 2.1451 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -2.0211 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 2.1640 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 8 2 1 0 9 7 1 0 10 6 1 0 11 5 2 0 12 5 2 0 13 1 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 1 1 0 18 17 1 0 19 14 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 20 1 0 25 24 2 0 26 24 1 0 26 19 1 0 27 26 2 0 28 21 1 0 29 3 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 10 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 19 1 0 43 20 1 0 44 22 1 0 45 25 1 0 M END > (670) 66F_5HU1_B_501 > (670) -1102132.1264075446 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 2.0088 -0.2427 0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7071 -1.1171 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.2781 -0.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -2.1915 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -1.0983 1.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -3.3736 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 0.8841 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 0.2457 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 0.2048 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.6589 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 1.1556 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 1.1962 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 0.7461 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 0.5223 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 1.4857 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 2.8321 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 3.1881 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 2.2246 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -3.2585 1.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -0.8669 -2.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 1.1486 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -0.0830 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -1.1483 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -0.0183 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 1.1747 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7155 0.9137 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9465 -0.4274 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -1.0374 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -3.1311 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -4.3001 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -3.4910 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -0.1858 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.6251 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 1.5097 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 1.5815 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 0.7715 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.5130 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 3.5905 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 4.2321 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 2.5203 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -3.0419 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -3.8318 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 1.9345 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 1.7532 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 -0.9163 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 -2.0819 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 3 1 0 1 7 1 6 8 1 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 7 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 7 1 0 19 4 1 0 20 2 2 0 21 15 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 24 2 0 29 6 1 0 30 6 1 0 31 6 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 21 1 0 44 26 1 0 45 27 1 0 46 28 1 0 M END > (671) 66H_5HU0_B_502 > (671) -788566.1820776919 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 -3.6333 1.2213 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 0.5375 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 -0.1456 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3599 -0.7711 0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 -0.1203 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 0.5620 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 1.2417 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 1.9716 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 1.6326 -1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 0.3977 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 0.2577 -2.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.6537 -0.8654 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -2.0063 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -2.9467 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -4.0145 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -2.5741 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -3.4945 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -2.7220 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -1.7389 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -1.3403 -0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8579 -0.2188 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 1.1201 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.4870 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 2.7929 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 3.8043 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 3.4854 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 2.1487 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.8216 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 0.5284 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -0.4861 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 1.7378 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 0.5260 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -1.4619 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 -0.9960 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -0.6448 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 0.5655 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 1.7622 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 3.0495 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 2.3825 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -0.4941 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -1.9509 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -2.4635 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -4.3952 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -3.8020 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -3.3756 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -2.1743 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 -2.2414 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -0.8816 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -1.0342 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 0.7330 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 3.0531 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 4.8306 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 4.2538 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 2.6133 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 0.2738 3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.4956 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 16 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 27 1 0 29 28 2 0 30 29 1 0 30 21 2 0 31 1 1 0 32 2 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 6 1 0 37 8 1 0 38 8 1 0 39 9 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 17 1 0 44 17 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 20 49 1 6 50 23 1 0 51 24 1 0 52 25 1 0 53 26 1 0 54 28 1 0 55 29 1 0 56 30 1 0 M END > (672) 671_4J59_A_301 > (672) -816170.8291836815 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 2.8356 -1.2715 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 0.7694 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.0321 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -2.0151 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 0.2976 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -0.0077 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -1.6148 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.2992 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 3.1919 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 1.4442 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 0.9824 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.7788 -0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -0.3910 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 -1.4113 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -2.5520 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -2.2865 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.9061 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.4510 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.1123 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 1.8998 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 0.2428 0.8137 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 1.0178 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -1.5790 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 -1.7254 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 -0.9001 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 -1.4651 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -2.9104 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.2022 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -2.1873 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 2.0400 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 3.7829 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 3.4816 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 3.3724 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2199 -1.3004 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -3.4828 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -2.9926 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 0.4656 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 1.9477 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 1.2427 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 4 1 0 8 6 2 0 11 10 2 0 12 11 1 0 12 9 1 0 12 8 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 17 6 1 0 18 7 2 0 18 6 1 0 18 5 1 0 19 5 2 0 19 2 1 0 19 1 1 0 20 2 2 0 21 3 1 0 21 2 1 0 22 21 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 9 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (673) 67B_5I29_A_1701 > (673) -610854.7561327161 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 2.8356 -1.2668 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 0.7707 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 1.0131 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -2.0095 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 0.3007 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -0.0056 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 -1.6098 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 1.3008 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 3.1906 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 1.4392 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 0.9795 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 1.7780 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -0.3932 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 -1.4152 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -2.5544 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -2.2864 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 -0.9058 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -0.4472 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.1090 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 1.9026 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 0.2400 0.8134 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -1.0362 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -1.5739 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 1.9451 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 1.2341 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 0.4612 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -2.9036 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 1.2043 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -2.1817 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 2.0430 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 3.3687 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 3.7827 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 3.4814 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -1.3064 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -3.4862 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.9908 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -1.4693 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -1.7284 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -0.9063 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 4 1 0 8 6 2 0 11 10 2 0 12 11 1 0 12 9 1 0 12 8 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 17 6 1 0 18 7 2 0 18 6 1 0 18 5 1 0 19 5 2 0 19 2 1 0 19 1 1 0 20 2 2 0 21 2 1 0 21 3 1 0 22 21 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 9 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (674) 67B_5I7X_A_201 > (674) -610855.0308761017 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -2.8356 1.2690 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 -0.7709 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 -1.0159 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 2.0127 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -0.2995 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 0.0068 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 1.6128 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.2999 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -3.1913 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 -1.4414 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -0.9807 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -1.7783 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.3923 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 1.4134 -0.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 2.5533 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 2.2865 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 0.9061 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 0.4491 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 0.1102 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -1.9036 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.2410 -0.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 1.0359 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 1.5762 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7517 -0.4658 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8370 -1.2360 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 -1.9483 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 2.9078 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -1.2040 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 2.1854 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -2.0414 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -3.7823 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -3.3702 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 -3.4824 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 1.3035 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 3.4845 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 2.9918 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.9066 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3284 1.7266 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 1.4704 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 4 1 0 8 6 2 0 11 10 2 0 12 11 1 0 12 9 1 0 12 8 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 17 6 1 0 18 7 2 0 18 6 1 0 18 5 1 0 19 5 2 0 19 2 1 0 19 1 1 0 20 2 2 0 21 3 1 0 21 2 1 0 22 21 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 9 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (675) 67B_5I80_A_201 > (675) -610856.7922978887 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 5.8814 1.2922 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 1.0157 0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8178 0.6611 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 0.6209 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 -2.0204 -0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -0.4257 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.0886 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -1.0062 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -2.2687 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 -2.5995 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -1.6860 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -0.6307 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 0.5923 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.2438 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 2.3717 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 3.3581 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 3.4483 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 2.9987 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -1.0460 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 -3.0718 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -2.7934 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 -1.5003 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 1.6540 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 0.3541 -0.6953 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.7783 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 2.0927 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 0.7950 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 1.7123 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -1.9387 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.8938 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -2.9786 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -3.5753 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -1.9424 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 1.2949 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 2.6386 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 2.3876 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 4.3396 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 3.0317 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 3.9053 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 3.0788 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 2.5362 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -3.9535 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -3.4327 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -1.3283 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -0.4317 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -1.4510 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 8 1 0 13 12 2 0 13 2 1 0 14 3 2 0 14 2 1 0 15 2 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 14 1 0 19 5 1 0 20 5 1 0 21 20 2 0 22 21 1 0 22 19 2 0 22 12 1 0 23 4 2 0 24 4 1 0 24 1 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 5 1 0 30 7 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 13 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (676) 67C_5I1Q_A_1701 > (676) -684142.8152123714 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 5.8827 1.2847 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.0178 0.6671 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 0.6638 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 0.6179 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 -2.0203 -0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -0.4277 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.0901 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -1.0069 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.2690 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -2.6003 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -1.6877 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -0.6308 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.5933 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 0.2458 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 2.3745 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 3.3611 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 3.4553 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 3.0119 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -1.0453 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -3.0730 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.7950 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -1.5007 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 1.6518 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 0.3488 -0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -0.7841 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 2.0854 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 0.7854 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 1.7049 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -1.9379 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 0.8920 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -2.9782 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -3.5758 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -1.9444 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 1.2961 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 2.6399 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 2.3925 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 4.3418 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 3.0335 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 3.9109 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 3.0955 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 2.5514 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -3.9555 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -3.4355 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.3318 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 -0.4384 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -1.4589 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 8 1 0 13 12 2 0 13 2 1 0 14 3 2 0 14 2 1 0 15 2 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 14 1 0 19 5 1 0 20 5 1 0 21 20 2 0 22 21 1 0 22 19 2 0 22 12 1 0 23 4 2 0 24 4 1 0 24 1 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 5 1 0 30 7 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 13 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (677) 67C_6BQA_A_201 > (677) -684143.3794676154 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -4.2745 0.0391 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -0.5643 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -0.6938 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 0.2467 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -1.5938 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -1.3049 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 0.1987 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 1.3756 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 3.0925 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 2.2384 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 -0.5739 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -2.2564 1.2935 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -0.5375 -0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 0.8742 -1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -1.3453 -0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -0.6037 -2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.6731 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -1.6837 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.7335 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -0.7766 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 0.2439 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 0.2859 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 1.2826 -0.6557 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 1.3009 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 2.5345 0.8075 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.3389 2.0471 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 1.1092 2.1753 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -2.0175 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 0.8019 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 1.8108 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1326 3.6467 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 3.8003 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 2.4563 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 2.8715 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 1.5849 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 0.2886 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -1.4833 -3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -2.4444 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 -2.5277 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -0.8141 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 -1.7151 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -3.0985 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -1.5663 3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 3 2 0 7 4 2 0 7 2 1 0 8 1 1 0 10 9 1 0 10 8 1 0 11 1 2 0 12 6 2 0 12 5 1 0 13 6 1 0 13 4 1 0 13 3 1 0 14 4 1 0 15 6 1 0 15 2 2 0 16 2 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 21 1 0 25 24 1 0 26 24 1 0 27 24 1 0 28 5 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 16 1 0 37 16 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 28 1 0 42 28 1 0 43 28 1 0 M CHG 2 12 1 14 -1 M END > (678) 67J_5I2N_A_303 > (678) -1134714.5691720762 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.4047 1.2861 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 0.9628 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 -0.3715 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -1.3282 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -1.0298 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 0.2529 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 0.4720 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -0.6702 0.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 1.6731 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 1.7877 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 2.8627 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 0.5102 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -0.6557 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -2.0147 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -3.0199 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 2.3155 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 1.7425 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -0.6616 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -2.3853 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -1.5473 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 2.5937 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 0.5234 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -2.3124 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9677 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -2.8621 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 8 1 0 21 9 1 0 22 12 1 0 23 14 1 0 24 14 1 0 25 15 1 0 M END > (679) 67L_5I1W_A_602 > (679) -430234.5204303511 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 0.5631 -1.3393 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.5930 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -1.2000 -0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -0.7408 -0.8546 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0791 -1.9284 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.0701 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 1.3819 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 2.3034 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 1.6119 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 0.7318 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 1.2430 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 0.5019 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -0.8205 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -1.6821 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -1.2431 1.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8021 -2.4765 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.1649 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 0.7643 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 1.7298 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 1.7775 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 0.8535 -1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -0.1166 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -2.3622 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -2.1895 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -0.0004 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -1.5961 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -2.6576 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 -2.4076 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -0.1117 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.5833 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 2.5930 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 2.2683 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 0.9606 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 -0.8710 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -3.2535 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7584 -2.2142 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 -2.8547 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 0.7317 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 2.4489 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3336 2.5346 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 0.8868 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -0.8383 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 1 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 1 1 0 24 3 1 0 4 25 1 6 26 5 1 0 27 5 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 9 1 0 32 11 1 0 33 12 1 0 15 34 1 1 35 16 1 0 36 16 1 0 37 16 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 21 1 0 42 22 1 0 M END > (680) 68Y_5I83_A_1202 > (680) -601531.7231811918 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 0.0990 -1.8779 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -2.9174 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 -2.6308 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -1.3324 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -1.1957 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -0.2121 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 -0.3835 0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 1.0820 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 1.6190 -0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1649 3.1314 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 1.0158 -0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 -0.2579 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -0.5573 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.5406 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.6256 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.2991 0.8966 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 1.1998 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 0.5745 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 0.4930 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -0.0948 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 -0.6144 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 -0.5401 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.0522 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -2.1039 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -3.9395 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -3.4381 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -2.0593 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 0.9246 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 1.7884 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 1.3851 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 3.4875 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 3.6288 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 3.3957 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.6396 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -0.5870 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 1.4828 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 2.0923 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 0.8961 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 -0.1498 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 -1.0754 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -0.9420 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 0.1173 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 4 1 0 13 12 2 0 13 1 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 5 1 0 28 8 1 0 29 8 1 0 9 30 1 6 31 10 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 22 1 0 42 23 1 0 M END > (681) 69A_5I86_B_1202 > (681) -635554.1720518805 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 -4.3547 2.5942 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 3.2278 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 2.0373 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 0.7455 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 -0.2133 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -0.3081 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 0.3119 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -0.8892 0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -1.6087 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -1.2621 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 -2.4017 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -2.4642 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.4304 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -1.5801 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.6055 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 0.3692 0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.6892 1.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0812 2.6743 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 2.1140 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 1.4862 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 2.1215 0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 0.1332 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -0.7705 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 -1.8992 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -2.8651 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -2.6939 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.1160 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 2.0018 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 3.0629 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 4.1926 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 2.2179 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 0.4716 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -1.7867 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 -1.0031 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -2.5689 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 -3.2015 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -3.3252 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 0.3015 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 1.6852 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 2.7378 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 2.3542 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 3.6633 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 3.1961 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 1.7988 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -0.2667 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -2.0108 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -3.7346 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -3.4218 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 4 2 0 8 7 1 0 9 8 1 0 10 8 1 0 10 5 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 6 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 1 0 23 15 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 14 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 6 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 11 1 0 37 12 1 0 38 16 1 0 17 39 1 1 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 22 1 0 46 24 1 0 47 25 1 0 48 26 1 0 M END > (682) 69B_5I89_A_1203 > (682) -695585.8843791697 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -2.9177 2.3689 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 2.0903 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -2.4131 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -0.2442 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -1.1008 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 -2.1865 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -1.5766 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -0.4874 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 2.1668 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 1.5537 -1.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2382 2.9173 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 0.8156 -0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 0.1839 -1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -1.8427 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -3.1216 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -3.4334 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -2.4273 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.1347 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -0.8543 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -0.4193 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.2094 -0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -2.4093 -0.6655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -3.4780 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 0.9513 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 1.9216 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 3.0674 1.1139 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 2.8783 0.6701 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 1.6246 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 3.9455 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 2.1009 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 3.4345 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -3.2379 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -0.9013 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 -2.8407 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 3.1713 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 2.2208 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 1.5677 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 1.5693 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 0.6634 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -0.1680 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -3.8678 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -4.4166 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 0.1117 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -3.8068 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -3.1053 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -4.3277 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 1.8331 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 1.2813 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 4.8189 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 3.6769 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 4.1775 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 3 1 0 8 7 2 0 8 4 1 0 10 9 1 0 10 1 1 0 11 2 2 0 12 4 1 0 12 2 1 0 13 10 1 0 13 8 1 0 14 7 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 18 1 0 21 20 2 0 22 21 1 0 22 17 1 0 23 22 1 0 24 20 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 1 0 28 24 2 0 29 27 1 0 30 1 1 0 31 1 1 0 32 3 1 0 33 5 1 0 34 6 1 0 35 9 1 0 36 9 1 0 37 9 1 0 10 38 1 6 39 12 1 0 40 13 1 0 41 15 1 0 42 16 1 0 43 19 1 0 44 23 1 0 45 23 1 0 46 23 1 0 47 25 1 0 48 28 1 0 49 29 1 0 50 29 1 0 51 29 1 0 M END > (683) 69E_5I8G_A_1404 > (683) -788285.5414549224 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -2.3161 -1.9507 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -1.3120 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 3.2670 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 1.0457 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 2.2286 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 3.3357 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 2.1079 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 0.9753 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -0.9375 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -1.2632 -1.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7024 -1.9465 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 0.0323 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -0.1143 -0.6097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 2.0906 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 3.0541 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 3.0504 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 2.0991 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 1.1322 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 1.1325 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 0.2415 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 -0.7543 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -1.7793 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -2.4373 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -3.4042 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -3.7170 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -3.0568 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 -2.0945 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -2.9959 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -1.9124 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 4.1117 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 2.2684 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 4.2363 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 -1.8285 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -0.1689 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -0.5781 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -1.9554 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 0.3624 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 0.0850 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 3.7949 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 3.7969 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 2.0842 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 0.4046 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -0.2994 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -1.2496 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -2.1944 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -3.9165 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 -4.4748 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -3.2962 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 -1.5823 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 3 1 0 8 7 2 0 8 4 1 0 10 9 1 0 10 1 1 0 11 2 2 0 12 4 1 0 12 2 1 0 13 10 1 0 13 8 1 0 14 7 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 18 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 1 1 0 29 1 1 0 30 3 1 0 31 5 1 0 32 6 1 0 33 9 1 0 34 9 1 0 35 9 1 0 10 36 1 6 37 12 1 0 38 13 1 0 39 15 1 0 40 16 1 0 41 17 1 0 42 19 1 0 43 21 1 0 44 21 1 0 45 23 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 27 1 0 M END > (684) 69F_5I8B_A_1404 > (684) -721937.0706667461 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 3.0229 -2.3520 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -0.1240 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.5509 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 0.7139 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.6487 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 3.0045 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 3.3293 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 1.2071 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -3.2686 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -5.0364 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -4.1374 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -0.9578 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 2.2479 -0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 -0.5222 -0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.0690 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 2.2658 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 2.5757 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 1.7077 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 0.5146 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 0.1966 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -0.4940 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -1.6037 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -0.1070 -0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.0102 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 1.1295 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -2.4659 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.5548 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -1.3169 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 3.6553 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 4.2638 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -3.1586 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -6.0780 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -4.8330 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -4.8950 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -4.2338 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 2.1877 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 2.9371 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 3.4984 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 1.9458 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -0.7359 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 -1.8962 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8525 -0.5324 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 -1.3008 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 1.6605 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 0.9174 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 1.7715 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 5 2 0 8 2 1 0 9 1 1 0 11 10 1 0 11 9 2 0 12 3 1 0 12 2 1 0 12 1 1 0 13 8 1 0 13 7 1 0 14 2 2 0 15 4 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 19 1 0 22 21 2 0 23 21 1 0 24 23 1 0 25 23 1 0 26 1 1 0 27 1 1 0 28 3 1 0 29 6 1 0 30 7 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 13 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 24 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (685) 69G_5I88_A_205 > (685) -684145.78154285 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -3.0214 2.3504 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.1237 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 0.5491 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -0.7154 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 -1.6491 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -3.0042 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -3.3280 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -1.2069 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 3.2675 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 5.0365 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 4.1370 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 0.9565 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -2.2467 -0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 0.5223 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -1.0709 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -2.2689 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -2.5790 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -1.7098 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -0.5153 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -0.1973 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 0.4947 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 1.6035 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 0.1105 -0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 1.0159 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 -1.1247 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 2.4637 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 2.5532 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 1.3144 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -3.6551 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -4.2616 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 3.1572 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 6.0781 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 4.8352 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 4.8939 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 4.2338 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.1859 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -2.9413 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 -3.5028 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -1.9479 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 0.7362 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 1.3068 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9013 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 0.5397 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -1.7647 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -1.6586 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -0.9105 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 5 2 0 8 2 1 0 9 1 1 0 11 10 1 0 11 9 2 0 12 3 1 0 12 2 1 0 12 1 1 0 13 8 1 0 13 7 1 0 14 2 2 0 15 4 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 19 1 0 22 21 2 0 23 21 1 0 24 23 1 0 25 23 1 0 26 1 1 0 27 1 1 0 28 3 1 0 29 6 1 0 30 7 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 13 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 24 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 25 1 0 M END > (686) 69G_6BQD_A_1701 > (686) -684142.1123065832 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.3935 1.5126 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 0.3802 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 -0.3745 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 -1.3777 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -1.6794 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -0.9047 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 0.1357 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.9990 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.5639 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -0.6942 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -1.0026 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -2.2412 -0.5912 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -0.1026 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 -0.4630 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -0.1641 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 1.1586 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.5063 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 2.7492 0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 1.4307 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 2.4631 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 1.4996 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -1.9565 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -2.4956 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -1.0983 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -1.4266 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -1.5256 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 0.1104 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 0.8894 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 -0.4101 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -0.7534 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 1.8969 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.8098 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 14 1 0 16 13 1 0 17 16 2 0 17 9 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 10 1 0 26 14 1 0 27 14 1 0 28 15 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 18 1 0 M END > (687) 69K_5I9M_C_302 > (687) -531838.0924680326 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -3.5957 -0.0867 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 0.3590 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6118 1.1952 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 1.3135 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -1.1231 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.0979 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.1307 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 0.9067 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -0.4167 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 0.4684 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -1.8008 -1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 2.1563 -0.0450 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1525 0.7212 1.3806 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1103 0.9067 -0.5356 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.2499 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -2.1473 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -1.3470 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -0.4058 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 0.4112 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 -0.9592 1.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -1.2113 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6381 1.7259 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2664 0.2457 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9565 -0.1712 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6372 1.5204 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 1.7348 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -0.3325 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.9004 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 0.0698 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -1.1128 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.0694 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 0.1964 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.1335 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 1.0712 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -2.7830 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -2.7620 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -2.0336 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -0.7545 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 1.4855 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 0.1948 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 2.4653 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 -0.1691 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 -0.9085 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 2 0 6 5 1 0 7 6 1 0 8 7 1 0 10 9 1 0 11 5 2 0 12 8 1 0 13 8 1 0 14 8 1 0 15 9 1 0 15 5 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 10 1 0 19 18 1 0 19 1 1 0 20 1 2 0 21 20 1 0 21 18 1 0 22 3 2 0 22 4 1 0 23 3 1 0 24 23 2 0 24 2 1 0 25 3 1 0 26 4 1 0 27 6 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 10 1 0 35 16 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 22 1 0 42 23 1 0 43 24 1 0 M END > (688) 69Y_5N7O_A_301 > (688) -765284.7703131913 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 -0.1142 1.3982 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 0.7045 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 1.6894 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -0.8177 1.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 -1.1191 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.2003 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 0.0804 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0495 0.4178 -1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -0.0624 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 -2.1296 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -1.0912 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 0.4014 -0.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -0.8188 0.9822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 0.0781 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.4156 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 2.0216 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 1.7939 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 0.8262 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 1.1781 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.5163 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 3.4799 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 3.1292 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 -1.4268 0.4165 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.5027 -1.9531 1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 -1.9815 0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -1.4608 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -2.5386 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -1.1245 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 2.1773 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -1.4511 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -1.4419 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 0.5048 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0331 -2.0220 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4915 -3.1498 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 -1.3730 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6218 -0.2841 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 1.1245 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.0603 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 2.7680 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -0.2109 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 2.7945 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 4.5168 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 3.8934 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -1.1518 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -3.2203 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 -2.9890 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -0.5741 -3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -0.8718 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 7 2 1 0 9 8 2 0 9 5 1 0 10 5 1 0 11 10 1 0 11 5 1 0 12 7 1 0 12 9 1 0 13 7 2 0 13 4 1 0 14 4 1 0 14 2 1 0 15 14 2 0 15 1 1 0 16 3 1 0 16 1 2 0 17 1 1 0 18 17 2 0 19 18 1 0 19 6 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 6 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 26 1 0 28 27 1 0 28 26 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 15 1 0 39 16 1 0 40 18 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 26 1 0 45 27 1 0 46 27 1 0 47 28 1 0 48 28 1 0 M END > (689) 6BU_5IKW_A_4000 > (689) -1015254.5054285555 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 2.2679 0.6697 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -1.6494 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 0.9251 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 1.4342 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 0.3003 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 -0.5360 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 -1.0697 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 0.8291 1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 0.5590 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -0.6919 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -0.8005 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.2724 -0.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -1.7250 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 0.4712 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 1.4820 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -2.5598 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -1.9192 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 1.4443 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 2.3980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 0.3129 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -0.1388 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 -0.7882 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -0.9201 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -1.6871 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 0.5884 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 1.3812 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.6300 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -1.0079 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -0.7130 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -1.2155 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 1.2782 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -2.2566 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 -2.4300 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.2233 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 1.4927 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 1 0 7 5 1 0 8 3 2 0 9 1 1 0 10 2 1 0 10 1 1 0 11 9 1 0 11 2 1 0 12 4 1 0 12 3 1 0 13 7 1 0 13 6 1 0 14 6 1 0 14 5 1 0 15 1 1 0 16 2 1 0 17 2 1 0 18 4 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 14 1 0 M END > (690) 6C4_5IOZ_A_301 > (690) -376715.28048069874 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.9736 1.1881 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -1.0963 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -0.6782 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 0.2002 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -0.9143 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -0.8702 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.3955 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 -0.9370 -0.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 1.0035 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 0.6411 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -0.8068 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 1.2122 -1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.1183 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 0.4691 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 1.8868 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.7342 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -1.4776 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -1.8758 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -1.5017 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 -0.3111 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -0.0239 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -1.8046 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -1.7716 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 1.0977 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 0.1718 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -1.6522 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 2.0772 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 0.5337 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 1.2721 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 0.7510 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 -1.4709 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.1092 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 1.1149 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.0762 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 1 0 7 6 1 0 8 5 1 0 8 4 1 0 9 7 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 4 2 0 13 4 1 0 13 2 1 0 13 1 1 0 14 3 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 9 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 14 1 0 34 14 1 0 M END > (691) 6C5_5IOY_A_301 > (691) -386792.4879446636 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.2054 -2.0630 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.8406 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -0.1063 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 1.3372 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 1.5725 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 0.3300 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 -0.7676 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -0.0928 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.7565 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -0.1601 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 1.2225 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -0.8332 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 0.0180 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 1.2606 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 1.7915 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 1.7531 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 1.6090 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 2.4990 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 0.1465 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 0.4239 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.6203 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.1428 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 0.9837 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.8378 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 2.0615 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -1.8819 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 2.0773 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 2 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 13 1 0 14 11 2 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (692) 6C8_5IPA_A_301 > (692) -396966.23129587667 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 0.4706 -2.1211 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.0451 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.1905 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 1.0359 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 1.5118 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.2074 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -0.6106 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -0.6195 1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -1.2593 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -0.4972 0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9462 0.9521 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 1.6645 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 1.1635 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -0.2918 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 0.8355 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 1.7751 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 2.0909 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 2.1266 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.2816 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 0.3537 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -0.3721 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -1.6901 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.3675 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -1.3450 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -2.2615 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -1.0355 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 1.0751 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 1.3558 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 1.2445 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 1.7811 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -0.4214 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -0.9975 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 10 1 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 9 1 0 10 26 1 6 27 11 1 0 28 11 1 0 29 13 1 0 30 13 1 0 31 14 1 0 32 14 1 0 M END > (693) 6C9_5IP6_A_301 > (693) -409324.6498263414 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 0.4249 -3.6131 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -2.8943 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -1.7680 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 2.3769 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 2.5750 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 1.5239 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 2.7540 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 3.9131 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.8635 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 0.2305 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -0.7904 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 -2.0213 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -2.2693 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -1.2805 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -0.0515 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.8837 -1.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 1.4672 0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 4.9742 0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 3.2961 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 1.0564 0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 0.4099 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 1.0746 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.4599 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -0.8535 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -1.6154 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -0.9846 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -1.4172 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -2.1987 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -1.9299 -2.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -3.2672 -0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -4.8280 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -3.1926 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 2.7902 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 4.8755 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.5911 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 -2.7920 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 -3.2310 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 -1.4467 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 5.8780 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 4.8498 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 0.4665 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 2.1462 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3989 -1.3108 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -2.6843 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -0.5831 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -2.4084 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.9931 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -4.5715 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -5.2421 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -5.5799 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 6 1 0 17 5 2 0 18 9 1 0 19 4 2 0 20 4 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 26 3 1 0 27 3 2 0 28 27 1 0 29 28 1 0 30 28 2 0 30 1 1 0 31 1 1 0 32 2 1 0 33 7 1 0 34 8 1 0 35 11 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 18 1 0 40 18 1 0 41 20 1 0 42 22 1 0 43 24 1 0 44 25 1 0 45 27 1 0 46 29 1 0 47 29 1 0 48 31 1 0 49 31 1 0 50 31 1 0 M END > (694) 6CB_5IIS_A_402 > (694) -873812.7603431141 $$$$ RDKit 3D 35 34 0 0 0 0 0 0 0 0999 V2000 -1.3623 0.4762 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 0.9220 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.2529 0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7068 -0.5847 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.3696 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -1.8012 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7288 -0.6699 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 0.3975 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -0.9934 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.5405 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -1.7544 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -0.5457 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 0.6532 -1.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.5303 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 2.6471 -0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 1.4105 0.6453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 2.0782 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 0.0377 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 0.2940 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -0.8579 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -1.3995 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.8260 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -2.1882 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -2.4992 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -3.4400 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -2.8569 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -1.4278 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -2.4561 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -0.3461 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -0.7724 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 0.7560 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 3.1676 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 2.6319 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 2.1024 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 0.4479 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 2 1 0 3 18 1 1 19 4 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 6 24 1 1 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 M CHG 4 5 1 9 -1 16 1 17 -1 M END > (695) 6DB_5ITP_A_301 > (695) -548627.0272062357 $$$$ RDKit 3D 35 34 0 0 0 0 0 0 0 0999 V2000 2.1446 2.0762 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 0.9209 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -0.2555 -0.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7058 -0.5902 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -1.3701 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -1.8012 -0.6380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7296 -0.6693 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 0.3976 -1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 -0.9915 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -2.5399 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -1.7537 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -0.5438 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 0.6541 1.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 1.5315 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 2.6475 0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 1.4129 -0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 0.4772 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 0.0354 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 -1.4054 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 0.2874 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -0.8642 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -0.8246 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.1892 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -2.4993 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 -3.4399 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -2.8552 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -1.4283 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -2.4549 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -0.3436 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.7698 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 0.7561 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 3.1677 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 2.6316 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 2.1050 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 0.4504 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 2 1 0 3 18 1 6 19 4 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 6 24 1 6 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 M CHG 4 5 1 9 -1 16 1 17 -1 M END > (696) 6DB_5ORG_A_321 > (696) -548626.9082406783 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 1.4597 0.4455 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.3811 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 1.7649 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -1.7703 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -2.3099 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.5174 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -0.9830 0.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 0.2019 0.0357 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.2754 1.3866 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -0.1833 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 0.6549 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -0.1380 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 0.4646 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 1.7478 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 2.6992 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -2.3872 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -3.3823 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -1.9869 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 0.7370 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 -0.9087 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 -0.5950 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.6509 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 0.2334 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 4 2 0 6 5 1 0 8 7 2 0 9 8 2 0 10 8 1 0 11 8 1 0 12 11 1 0 12 6 2 0 12 1 1 0 13 2 1 0 14 13 1 0 14 3 2 0 15 3 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 10 1 0 20 10 1 0 21 10 1 0 22 11 1 0 23 13 1 0 M END > (697) 6DP_5L3A_A_1201 > (697) -642344.0473736037 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -2.5857 -2.0748 0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 1.3294 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -1.4193 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -2.3752 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -2.6407 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -1.9125 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -1.3289 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -0.2612 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -0.9598 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -0.7276 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 0.0363 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 2.2507 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 3.0444 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 2.9839 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -0.1087 -1.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -0.7138 -0.4452 S 0 0 0 0 0 6 0 0 0 0 0 0 4.0164 -1.6327 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 0.5036 0.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.3726 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 2.1213 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.9363 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 2.7156 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 -1.5183 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -0.2251 -1.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 0.5107 -1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 -2.7733 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.6679 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -2.8990 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -3.3842 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 0.0019 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -0.6270 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.5135 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.8966 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 2.2754 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 3.7240 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 3.6053 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 2.5065 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 2.4261 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 3.7841 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.4817 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 6 1 0 10 9 2 0 10 3 1 0 13 12 2 0 14 13 1 0 16 15 2 0 16 3 1 0 17 16 2 0 18 16 1 0 18 11 1 0 19 18 1 0 19 12 1 0 19 2 2 0 20 14 2 0 20 2 1 0 21 20 1 0 22 21 1 0 23 7 2 0 24 9 1 0 24 8 1 0 25 8 2 0 26 1 1 0 27 2 1 0 28 4 1 0 29 5 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 22 1 0 38 22 1 0 39 22 1 0 40 24 1 0 M END > (698) 6E9_5IV0_A_502 > (698) -977772.0520998987 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.1419 -0.4547 -1.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -0.1268 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -0.4353 -0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -0.1409 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -0.4854 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 0.6393 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 0.3495 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 0.6726 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1950 0.4068 0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -0.8741 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -1.8633 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 1.3728 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 2.5397 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 0.6458 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -0.7073 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.1002 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.1644 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -1.1766 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -1.6344 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -0.9756 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 0.3970 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 1.7019 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -0.7040 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 0.9535 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.7422 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 2.1449 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 0.4888 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -1.8791 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -2.6768 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 9 1 0 13 12 2 0 14 12 1 0 15 14 2 0 15 10 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 15 1 0 20 3 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 8 25 1 6 26 16 1 0 27 17 1 0 28 18 1 0 29 19 1 0 M END > (699) 6EL_5YJ1_q_501 > (699) -572615.3895785738 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 1.2426 -2.1874 0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.4936 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.2534 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.2704 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 1.5109 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 2.0002 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 0.6978 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.9757 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -1.8755 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -0.4730 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 0.1938 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 0.4569 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 1.6300 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 1.4599 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -0.4920 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.5258 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 1.2387 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 2.2504 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 2.6676 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 2.5147 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 0.7985 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 0.3801 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -3.0255 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -1.4129 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -2.5065 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -2.2457 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 -0.2321 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 0.4043 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 2.3019 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 13 1 0 14 11 2 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 11 1 0 28 12 1 0 29 14 1 0 M END > (700) 6FG_5J1R_A_301 > (700) -397730.4974841058 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 0.7733 -1.4339 1.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 1.1530 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -1.6953 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 1.0291 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 2.0594 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 1.7585 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -1.1380 0.0907 S 0 0 0 0 0 6 0 0 0 0 0 0 2.3697 -1.6759 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5369 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 1.3267 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 -1.6982 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -0.3017 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.3028 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 1.5321 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 0.6976 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 1.7562 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 1.2916 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 -2.3399 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -2.1118 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 0.1814 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 1.4751 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 3.0712 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 1.9633 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 2.6153 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 0.9221 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.1955 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 0.7172 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -1.0203 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -2.6963 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 0.0782 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -0.9411 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -0.6558 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 2.6012 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 1.2661 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 0.1688 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 1.3257 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 5 1 0 7 1 2 0 8 7 2 0 9 7 1 0 9 4 1 0 10 9 1 0 10 6 1 0 11 7 1 0 11 3 1 0 12 3 1 0 13 12 1 0 13 2 1 0 14 2 1 0 15 14 1 0 15 12 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 10 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 M END > (701) 6FR_5J3L_A_301 > (701) -649908.1631463924 $$$$ RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 4.0790 -0.2274 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -0.0278 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -1.4021 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -2.5266 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 -1.1428 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -2.4313 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -3.5694 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -2.1763 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 1.2794 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 3.3786 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 2.9917 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -1.4595 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 1.0298 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 1.0229 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -0.0959 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.0347 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -3.4548 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 -2.0543 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 -1.9639 -0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 2.0307 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 -2.4923 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 2.1076 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 3.8312 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 1.7243 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 5.0665 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -0.1945 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -3.4926 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -4.5410 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 4.0280 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 3.3572 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.0642 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -4.3264 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 1.7613 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 1.0785 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 5.5644 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 2 1 0 6 5 2 0 6 4 1 0 7 6 1 0 9 2 1 0 12 3 1 0 12 1 1 0 13 1 1 0 14 13 1 0 15 14 2 0 15 3 1 0 15 2 1 0 16 8 2 0 16 5 1 0 17 8 1 0 17 7 2 0 18 8 1 0 19 18 3 0 20 13 2 0 21 12 2 0 22 10 2 0 22 9 1 0 23 11 2 0 23 10 1 0 24 11 1 0 24 9 2 0 25 23 1 0 26 1 1 0 27 4 1 0 28 7 1 0 29 10 1 0 30 11 1 0 31 16 1 0 32 17 1 0 33 22 1 0 34 24 1 0 35 25 1 0 M END > (702) 6FV_5J42_B_401 > (702) -713769.2400885712 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 1.0470 -1.6218 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 0.0504 -0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 0.6385 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 1.7367 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 2.8840 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.5180 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -1.8859 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -1.2033 1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.7954 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -0.0975 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.4184 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 2.1439 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 1.6464 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 0.1388 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -0.5861 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.9633 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -0.6219 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -0.3889 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -0.8427 -1.2097 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.1388 -2.2258 -1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -0.1203 -2.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -0.7456 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 0.5034 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 2.9080 0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 1.7797 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 -0.6939 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 -1.9076 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -2.0173 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -2.4352 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 1.4744 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 1.0114 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 1.7532 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 3.8540 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 -2.8155 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.3303 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 1.6245 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 1.7866 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 3.2193 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 1.9665 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8934 1.8778 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 2.1581 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9107 -0.2150 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 -0.0884 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -1.6629 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 -0.4091 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 0.1444 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -1.1322 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 0.0867 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -1.1882 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 1.8408 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 -0.6603 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -2.8386 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 2 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 10 1 0 15 14 1 0 16 9 1 0 16 1 1 0 17 2 1 0 17 1 1 0 18 16 1 0 18 3 1 0 19 2 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 2 0 23 6 1 0 23 4 1 0 24 5 1 0 25 24 2 0 25 6 1 0 26 7 1 0 26 6 2 0 27 22 1 0 27 7 2 0 28 1 1 0 29 1 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 7 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 40 13 1 0 41 13 1 0 42 14 1 0 43 14 1 0 44 15 1 0 45 15 1 0 46 17 1 0 47 17 1 0 48 18 1 0 49 18 1 0 50 25 1 0 51 26 1 0 52 27 1 0 M END > (703) 6G1_5J5R_A_401 > (703) -982794.6152481766 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.7467 2.1634 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 -2.2858 1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -1.2110 -1.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2031 1.3648 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -0.0418 1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 0.0009 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 1.0944 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -0.2701 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 1.1121 0.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 -0.5838 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 0.8141 -1.1518 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 1.6152 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.0763 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -2.2617 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -0.9764 0.5144 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.3544 -1.1158 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 0.7861 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -0.4646 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -1.0199 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -0.0644 0.6333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.1870 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 1.7738 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -0.0505 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 1.1794 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 0.1121 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5226 -1.1018 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -1.1959 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 2.2269 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9312 0.6260 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4805 1.6954 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.4531 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -0.2536 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 1.7296 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 -1.2368 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8468 2.6797 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -1.9321 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -2.6015 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -3.0803 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -2.1726 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -0.3098 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -1.1757 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -1.9757 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -1.1711 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 1.8736 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 0.9826 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 2.6848 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 1.9849 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 2.1538 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 0.2170 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 -1.9715 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -2.1410 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 8 7 2 0 12 7 1 0 13 11 1 0 13 6 1 0 13 1 2 0 14 3 1 0 15 8 1 0 15 5 2 0 15 3 1 0 15 2 2 0 16 10 2 0 16 8 1 0 17 10 1 0 17 4 1 0 17 12 2 0 18 11 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 11 1 0 23 20 1 0 23 9 2 0 24 9 1 0 25 24 2 0 26 25 1 0 27 23 1 0 27 26 2 0 28 4 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 10 1 0 35 12 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 16 1 0 40 18 1 0 41 18 1 0 42 19 1 0 43 19 1 0 44 21 1 0 45 21 1 0 46 22 1 0 47 22 1 0 48 24 1 0 49 25 1 0 50 26 1 0 51 27 1 0 M END > (704) 6GQ_5J75_A_303 > (704) -992859.8879062369 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 0.6474 -1.6001 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 3.4623 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 3.3426 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 2.3078 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -0.3609 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -2.5730 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 -1.8961 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -2.5291 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -2.8442 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 2.4668 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 1.7220 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 0.7439 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -0.9853 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 0.2901 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 2.1124 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.9392 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 1.0751 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -0.5177 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -1.5856 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 2.0920 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 4.6653 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -1.8591 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -3.7698 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.5200 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -2.8255 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 1.6420 -0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 3.3703 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 0.5017 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -1.9115 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.8918 -1.0917 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 -1.7300 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -1.1195 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 4.2272 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.7810 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 -3.6521 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -3.1608 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -1.9823 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 1.8595 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 2.5982 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 1.0216 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -0.2955 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.8171 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -1.3256 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.0285 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 0.1893 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 1.1716 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 4.5384 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -2.2225 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -3.3060 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.6804 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 -2.7237 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 7 1 2 0 10 4 1 0 14 13 1 0 15 3 1 0 16 15 2 0 16 5 1 0 17 16 1 0 17 4 2 0 18 5 2 0 19 7 1 0 19 6 1 0 19 5 1 0 20 15 1 0 21 2 1 0 22 18 1 0 22 6 1 0 23 6 2 0 24 9 1 0 24 7 1 0 25 24 2 0 25 8 1 0 26 12 1 0 26 11 1 0 26 10 1 0 27 10 2 0 28 14 2 0 28 11 1 0 29 8 2 0 29 1 1 0 30 28 1 0 31 30 1 0 31 13 2 0 32 1 1 0 33 3 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 13 1 0 44 14 1 0 45 17 1 0 46 20 1 0 47 21 1 0 48 22 1 0 49 25 1 0 50 29 1 0 51 31 1 0 M END > (705) 6GW_5J86_A_301 > (705) -1110394.5273932172 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.9749 -0.3358 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 0.8514 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 0.8240 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -0.4010 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 -1.5797 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -1.5496 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1262 -0.4337 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 1.9639 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -0.2588 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 0.9384 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.6705 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -0.7120 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -1.2927 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 1.5288 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 0.9920 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -0.4074 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -1.2382 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 1.7879 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 -2.5143 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -2.4784 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 0.4807 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 2.7323 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -2.3555 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 2.5915 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 1.6326 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -0.8243 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -2.3152 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 3 1 0 9 1 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 13 9 2 0 14 11 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 2 1 0 19 5 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 17 1 0 M END > (706) 6H2_5J7Q_A_201 > (706) -478094.7944703577 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 3.7118 1.4498 0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 0.3371 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -0.5945 -0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -0.0918 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -1.4336 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -1.8093 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 0.9182 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 0.5425 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -0.8134 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 -0.8984 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 1.2583 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 0.3342 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 0.7047 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 -0.2557 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -1.4626 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -0.3206 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -2.2010 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -2.8436 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 1.9481 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 2.2555 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 1.6694 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -0.2604 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7561 -0.0232 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 -1.2378 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 8 1 0 12 11 1 0 12 10 2 0 13 12 1 0 14 13 1 0 15 3 1 0 16 3 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 11 1 0 21 13 1 0 22 14 1 0 23 14 1 0 24 14 1 0 M END > (707) 6HD_5J9M_A_401 > (707) -403930.1212146756 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -2.2361 0.9917 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 1.1659 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 2.3063 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 1.5132 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 0.3713 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 0.1908 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -1.0360 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -2.1175 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -1.0830 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 0.9633 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 2.4355 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 3.1737 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 0.3130 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -3.2978 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 -3.3373 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -2.2157 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0055 -2.2586 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 2.4839 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 -0.9920 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -2.1249 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 0.1603 -0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 2.9828 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 1.7485 1.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -1.3917 -0.3415 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 1.6360 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -0.0419 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 1.2515 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 3.0672 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 1.6446 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -0.3918 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 2.6002 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 2.8517 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 4.2409 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 2.8466 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 0.7134 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -4.1830 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 -4.2604 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -2.0970 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -3.2190 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -1.4695 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 3.3793 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -0.0799 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -3.0209 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 3.1227 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 3.7400 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 1.0503 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 6 1 0 11 10 1 0 12 11 1 0 13 10 2 0 14 8 2 0 15 14 1 0 16 15 2 0 16 7 1 0 17 16 1 0 18 4 2 0 18 3 1 0 19 8 1 0 19 7 2 0 20 9 1 0 20 8 1 0 21 10 1 0 21 9 2 0 22 12 1 0 23 22 1 0 24 13 1 0 24 9 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 15 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 44 22 1 0 45 22 1 0 46 23 1 0 M END > (708) 6HR_5JAT_A_503 > (708) -852813.3402940839 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.4022 2.5236 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 1.4338 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 1.4292 -2.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 0.4322 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -0.5179 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 -1.4154 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -2.3522 -0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -1.3623 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -0.4428 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 0.4593 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 1.3321 1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 1.9452 0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3377 0.9438 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 0.5357 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -0.4132 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.8513 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.9755 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -1.9044 0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -0.5661 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.3822 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 3.2497 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 3.0391 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -0.5132 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -2.2771 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -2.0622 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -0.4042 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 2.7573 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 0.9445 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.4161 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -2.0542 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -1.0035 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 0.6884 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 13 1 0 21 1 1 0 22 1 1 0 23 5 1 0 24 7 1 0 25 8 1 0 26 9 1 0 12 27 1 1 28 14 1 0 29 16 1 0 30 18 1 0 31 19 1 0 32 20 1 0 M END > (709) 6J6_5L42_D_301 > (709) -599657.692778547 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.1182 -0.1366 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -1.2674 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -1.4975 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.8298 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 -0.5804 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 0.5543 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 1.3132 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 0.6206 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -0.5699 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 0.0139 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 1.1441 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 0.8556 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -0.4469 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.9717 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -2.3929 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 2.5223 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -2.0179 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 1.7009 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -1.3075 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 0.7384 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 2.2525 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 -3.0106 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -2.7394 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -2.5034 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 2.5193 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 3.1812 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 2.9106 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 8 1 0 9 5 1 0 9 3 2 0 10 1 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 11 1 0 17 2 1 0 18 4 1 0 19 5 1 0 20 6 1 0 21 7 1 0 22 15 1 0 23 15 1 0 24 15 1 0 25 16 1 0 26 16 1 0 27 16 1 0 M END > (710) 6JC_5WMA_A_202 > (710) -441666.85482055193 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 3.3064 3.5839 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -2.9430 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -2.7611 -1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5760 2.1900 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -1.8383 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 4.6546 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5529 1.7949 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0374 -0.4025 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -2.9386 -0.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -3.0637 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -3.1310 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -3.0663 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -2.8833 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -1.7136 -0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 1.5566 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 3.8486 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 2.7544 0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 0.4682 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 1.8053 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 2.2808 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 1.5539 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 0.2073 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.4346 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 0.2570 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -0.6415 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 -1.0061 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -1.2979 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 -0.3527 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 0.8842 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 1.1785 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 0.2365 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3366 0.5878 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -2.5204 -2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -2.8955 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -3.6992 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 3.2092 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -2.7700 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 5.2653 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 4.2211 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 5.3034 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -3.1089 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -3.2301 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -3.1160 3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 2.0207 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 -0.2246 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 0.5538 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 0.0664 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -0.2911 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9871 -1.7291 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -2.2562 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 1.6033 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 2.1354 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -2.4835 -3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -1.5850 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -3.3257 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 2 2 0 13 9 2 0 13 3 1 0 13 2 1 0 14 5 1 0 14 3 1 0 15 4 2 0 16 1 1 0 17 16 1 0 19 18 1 0 19 17 2 0 20 19 1 0 20 1 2 0 21 20 1 0 21 4 1 0 22 21 2 0 23 22 1 0 23 14 1 0 24 23 2 0 24 15 1 0 25 24 1 0 25 5 2 0 27 26 2 0 28 27 1 0 28 25 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 31 1 0 32 8 1 0 32 7 2 0 33 3 1 0 34 2 1 0 3 35 1 6 36 4 1 0 37 5 1 0 38 6 1 0 39 6 1 0 40 6 1 0 41 10 1 0 42 11 1 0 43 12 1 0 44 15 1 0 45 18 1 0 46 18 1 0 47 18 1 0 48 22 1 0 49 26 1 0 50 27 1 0 51 29 1 0 52 30 1 0 53 33 1 0 54 33 1 0 55 33 1 0 M CHG 2 8 -1 15 1 M END > (711) 6JF_5WMG_A_204 > (711) -909654.7487954323 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -3.1976 0.9077 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 -0.4074 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -1.4091 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 0.1526 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -0.1196 0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -1.1568 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -1.5940 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -0.1462 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 0.9490 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 1.0129 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -1.5981 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -1.5859 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 2.9941 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 2.9360 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 3.7106 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 1.5546 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -2.6003 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -0.9251 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 0.5041 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -1.8086 -0.9287 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -2.3218 -1.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -0.5513 -0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -0.0943 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -0.6638 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 1.4553 0.3133 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 1.5468 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 1.5828 1.2846 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -0.5629 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 -2.8207 0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 -1.3029 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4574 -0.0822 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6969 0.9527 -0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 0.6817 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 1.4095 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 0.6747 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 -0.5871 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -2.4473 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 2.4312 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 2.5684 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 4.0253 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 3.3450 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 4.7532 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2498 3.2837 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 3.6580 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.3246 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -2.5972 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -0.0625 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 -1.5168 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 2.4004 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 -3.5142 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -3.0575 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5255 0.0887 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 9 8 2 0 11 6 2 0 14 13 1 0 15 14 1 0 16 14 1 0 16 1 1 0 17 3 2 0 18 11 1 0 18 4 2 0 18 3 1 0 19 5 2 0 19 4 1 0 20 7 1 0 20 6 1 0 21 7 2 0 22 7 1 0 23 22 1 0 23 10 1 0 24 23 2 0 24 8 1 0 25 9 1 0 26 10 2 0 26 9 1 0 27 10 1 0 28 12 2 0 28 2 1 0 29 12 1 0 30 12 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 33 16 1 0 34 1 1 0 35 4 1 0 36 8 1 0 37 11 1 0 38 13 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 15 1 0 44 15 1 0 45 19 1 0 46 20 1 0 47 22 1 0 48 24 1 0 49 26 1 0 50 29 1 0 51 29 1 0 52 31 1 0 M END > (712) 6K0_5JFS_A_4000 > (712) -994198.152622932 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -1.9509 -1.8251 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -1.7548 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -2.5543 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -3.1832 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.5697 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 1.9188 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 1.8954 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 1.5993 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 2.3279 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 2.4689 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 2.9109 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -0.8637 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -0.3286 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -2.1112 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -0.8670 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -0.6060 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -1.0143 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -3.4796 1.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -2.1912 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -2.9103 -0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 -1.6519 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 0.7276 -0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 2.9403 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 2.0443 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 1.4631 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 2.5661 0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 2.7693 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -0.8376 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 0.5360 -2.8032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 0.8893 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 0.4487 -1.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -0.4040 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -2.4245 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -4.2283 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 2.7543 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 0.9852 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 1.1485 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 3.4709 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -0.0806 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.6146 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 -2.9910 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 -1.9829 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 -2.2741 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.0043 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 0.2794 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -0.4304 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -1.4550 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -1.4856 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 0.8201 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.8952 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 3.2291 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 1.6020 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 7 6 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 5 2 0 15 14 1 0 16 15 1 0 17 15 1 0 17 1 1 0 18 3 2 0 19 12 1 0 19 4 2 0 19 3 1 0 20 4 1 0 21 20 2 0 21 5 1 0 22 6 1 0 22 5 1 0 23 6 2 0 24 7 1 0 25 24 2 0 25 8 1 0 26 10 3 0 27 24 1 0 27 11 2 0 28 13 2 0 28 2 1 0 29 13 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 28 1 0 32 17 1 0 33 1 1 0 34 4 1 0 35 7 1 0 36 7 1 0 37 8 1 0 38 11 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 16 1 0 48 21 1 0 49 22 1 0 50 25 1 0 51 27 1 0 52 30 1 0 M END > (713) 6K2_5JFW_A_4000 > (713) -882634.8978789451 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 1.5996 1.4775 0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4520 0.7454 -0.5013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3372 1.6705 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 0.4981 1.0337 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4876 2.2242 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.7762 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 0.1080 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -1.3558 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -2.0455 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -2.3660 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -2.9255 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -1.9847 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -1.2621 -0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9610 -0.3053 -1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 0.9587 -2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 2.4608 1.0205 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 1.1155 1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -0.6354 0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8272 -0.1591 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 1.9824 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 0.3335 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 2.1738 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 2.4185 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 0.0746 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 2.2704 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 2.6840 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 2.8018 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 0.2239 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 0.7391 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.6515 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 0.1861 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -1.9000 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -1.4054 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -2.9795 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -1.4130 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -1.4727 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -3.1130 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -3.2893 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -3.7554 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -1.9126 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 0.2502 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 1.8849 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -1.4157 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 0.3752 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 2 1 0 15 3 1 0 16 1 1 0 17 4 1 0 18 13 1 0 18 4 1 0 19 18 1 0 1 20 1 6 2 21 1 1 22 3 1 0 23 3 1 0 4 24 1 1 25 5 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 13 40 1 6 41 15 1 0 42 17 1 0 18 43 1 1 44 19 1 0 M END > (714) 6K3_5L4Y_B_301 > (714) -619382.0033952929 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7698 -1.3875 0.2369 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4739 -0.7519 -0.2965 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4373 -1.8009 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -0.2695 0.7350 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8361 -1.8295 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 -0.5692 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.0841 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 1.3569 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 1.9205 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 2.4213 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 2.9726 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 1.9729 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 1.3170 -0.7625 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7575 0.2502 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -2.5840 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -2.2870 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -0.8265 1.1643 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 0.7580 -0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5486 0.2159 -1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.9267 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.3082 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -1.2907 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -2.4225 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 0.2332 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -2.3281 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -1.5842 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 -2.5185 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 0.1388 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -0.8254 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -0.6349 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 0.3157 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.1180 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 1.1358 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 2.7530 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 1.1531 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.6159 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 3.2206 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 3.5481 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 3.6242 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 1.9922 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -2.9043 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -2.5499 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 1.5531 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -0.2371 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 2 1 0 15 3 1 0 16 1 1 0 17 4 1 0 18 13 1 0 18 4 1 0 19 18 1 0 1 20 1 6 2 21 1 1 22 3 1 0 23 3 1 0 4 24 1 1 25 5 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 13 40 1 6 41 15 1 0 42 16 1 0 18 43 1 1 44 19 1 0 M END > (715) 6KH_5L4W_B_301 > (715) -619377.9603773215 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7647 1.4192 -0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4612 0.7585 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4605 1.7679 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 0.3547 -0.8203 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8438 1.8517 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 0.5849 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -0.0887 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -1.3744 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -1.9522 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -2.4140 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.9949 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -2.0309 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -1.3089 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7485 -0.2829 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 -0.7797 0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6527 -0.2969 1.2213 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 0.9234 -1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 2.4537 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 2.6088 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 1.8277 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 0.3532 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 1.2258 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 2.3426 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -0.0541 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 2.3676 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 2.5233 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 1.6102 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 -0.1090 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 0.8372 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 0.6143 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -0.3094 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -2.1230 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -1.1658 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -2.8060 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.2030 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.5823 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -3.1884 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -3.5029 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -3.7134 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -1.9533 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -1.5971 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 1.1041 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 2.5809 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.9899 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 2 1 0 15 13 1 0 15 4 1 0 16 15 1 0 17 4 1 0 18 1 1 0 19 3 1 0 1 20 1 1 2 21 1 6 22 3 1 0 23 3 1 0 4 24 1 6 25 5 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 13 40 1 1 15 41 1 6 42 17 1 0 43 18 1 0 44 19 1 0 M END > (716) 6KS_5L4U_A_301 > (716) -619381.5157406282 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7890 0.8246 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 -1.4918 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -0.1379 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -0.1411 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 0.3490 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -0.0956 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 -0.9568 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 0.4117 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -1.9046 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -1.2151 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 1.3799 -0.0996 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 1.4526 0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -0.5293 -0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 1.8676 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -2.2333 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 0.7824 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -0.9421 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -2.9469 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 -0.2201 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.3823 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 1 0 5 3 2 0 6 4 1 0 8 7 1 0 8 1 2 0 9 7 1 0 9 2 2 0 10 7 2 0 10 4 1 0 11 8 1 0 11 4 2 0 12 5 1 0 13 5 1 0 14 1 1 0 15 2 1 0 16 6 1 0 17 6 1 0 18 9 1 0 19 13 1 0 20 13 1 0 M CHG 2 11 1 12 -1 M END > (717) 6KT_5H1U_A_1101 > (717) -594397.1469879047 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7890 -0.8246 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 1.4918 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 0.1379 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 0.1412 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -0.3491 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 0.0956 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 0.9568 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -0.4117 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 1.9046 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 1.2151 -0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 -1.3799 0.0993 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -1.4533 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 0.5299 0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -1.8676 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 2.2334 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.9422 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.7822 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 2.9470 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 0.2198 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 1.3827 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 1 0 5 3 2 0 6 4 1 0 8 7 1 0 8 1 2 0 9 7 1 0 9 2 2 0 10 7 2 0 10 4 1 0 11 8 1 0 11 4 2 0 12 5 1 0 13 5 1 0 14 1 1 0 15 2 1 0 16 6 1 0 17 6 1 0 18 9 1 0 19 13 1 0 20 13 1 0 M CHG 2 11 1 12 -1 M END > (718) 6KT_5JI8_A_301 > (718) -594398.0920837743 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.5329 1.6556 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 1.0600 0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2730 2.1250 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 0.5265 -1.2986 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9460 1.8651 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.8134 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.1499 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -1.1799 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -2.0616 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -3.0623 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -2.3974 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -1.6977 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 -0.8450 0.7492 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1741 0.2612 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 1.5471 1.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 1.0262 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -0.3515 -0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9264 0.3721 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 2.2158 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 2.3428 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.4194 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 2.7683 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 2.7365 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -0.0963 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 1.3944 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 2.4527 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 2.5403 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 1.3041 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 0.2482 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.6601 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 0.4217 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -0.6431 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -1.8081 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -2.6160 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -1.4378 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -3.6486 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -3.7419 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.6991 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -3.1550 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 -1.3527 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 0.9342 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 1.2717 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -1.2054 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 0.9178 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 13 1 0 17 4 1 0 18 17 1 0 19 1 1 0 20 1 1 0 2 21 1 6 22 3 1 0 23 3 1 0 4 24 1 6 25 5 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 13 40 1 1 41 15 1 0 42 16 1 0 17 43 1 6 44 18 1 0 M END > (719) 6KU_5L4X_B_201 > (719) -557070.8563534517 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 1.4401 -1.2847 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 1.5161 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 1.0489 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.2591 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -0.7492 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 0.3965 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 1.6801 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 2.1467 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -1.8375 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -1.3285 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.1205 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -2.3094 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 2.5982 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 1.2112 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 1.0526 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 0.0883 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 0.5877 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 1.5070 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 2.4504 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 2.5321 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 2.9693 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -1.5027 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.7656 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -2.0494 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -0.5696 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.7059 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -2.1477 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 3 1 0 9 5 1 0 10 5 1 0 11 1 2 0 12 1 1 0 13 2 1 0 14 2 1 0 15 2 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 10 1 0 M END > (720) 6KX_5L4S_A_401 > (720) -292559.2306977372 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 4.1605 0.8275 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 1.3555 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6996 0.7210 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7906 2.3528 0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 1.7584 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -0.2995 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 2.5921 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 1.9083 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 0.6337 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -0.0573 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -1.3500 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -1.9436 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -2.3987 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -2.9964 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -2.0500 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -1.3445 -0.9268 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1329 -0.8210 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 0.2625 0.5619 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6810 1.1016 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 1.8087 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 0.2992 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 2.4032 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 1.2412 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 2.3402 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 2.9288 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 2.5664 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 1.6744 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 2.4359 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -0.0469 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 0.8798 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.6328 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 -0.2731 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -2.0879 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -1.1452 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -2.8038 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -1.2059 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.5608 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -3.1614 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -3.5115 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -3.7167 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -2.0034 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -0.4044 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 -1.6457 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -0.1712 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 5 3 1 0 6 3 1 0 7 5 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 6 1 0 17 16 1 0 18 17 1 0 18 2 1 0 18 1 1 0 19 1 1 0 2 20 1 6 3 21 1 1 22 4 1 0 23 5 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 16 41 1 6 42 17 1 0 43 17 1 0 18 44 1 1 M END > (721) 6LS_5L4T_A_301 > (721) -557069.2254303489 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -1.4164 4.1437 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 2.8218 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.1163 -0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 0.8644 -0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 0.8754 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 2.1034 0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.2765 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -1.4011 -1.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -1.4792 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -2.7217 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 -2.8285 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -1.7091 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -0.4789 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 -0.3508 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -0.1873 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -0.2604 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -1.4759 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -1.5447 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -2.7862 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -2.9228 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -0.3903 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 0.8352 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 0.9027 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 1.9054 1.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 3.1660 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 4.6126 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 4.6534 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -3.5756 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -3.7878 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 -1.8171 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 0.4010 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 0.7623 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -1.0242 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -2.3861 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 -2.3473 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 -2.6136 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -3.9831 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 -0.3911 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 1.8344 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 3.1623 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 3.8528 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 3.4943 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 2 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 5 1 0 15 7 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 18 2 0 22 21 1 0 23 22 2 0 23 16 1 0 24 22 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 17 1 0 35 20 1 0 36 20 1 0 37 20 1 0 38 21 1 0 39 23 1 0 40 25 1 0 41 25 1 0 42 25 1 0 M END > (722) 6LV_4CWN_A_1224 > (722) -703530.1132343004 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8270 0.8596 0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6082 1.2285 -0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2765 -0.1197 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 1.6375 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -1.1372 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -1.4704 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -0.5937 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5191 -0.2328 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 2.2001 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -1.4202 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -1.0228 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.8924 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 1.5708 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 2.5628 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -2.1639 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -0.5835 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 2.0663 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -1.3267 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -2.4731 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -0.0571 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 3 1 0 7 5 1 0 7 1 1 0 8 6 1 0 8 3 2 0 9 2 1 0 10 7 1 0 11 10 1 0 1 12 1 1 2 13 1 6 14 4 1 0 15 6 1 0 7 16 1 6 17 9 1 0 18 10 1 0 19 10 1 0 20 11 1 0 M END > (723) 6LW_5JOY_A_602 > (723) -393555.16903536813 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.7243 -2.5050 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -2.2183 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -0.7629 -0.9410 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8704 0.1248 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -0.2091 0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4661 0.6401 0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 0.5852 0.9031 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4615 1.6561 1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 1.0383 -0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0396 1.1250 -0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 2.2370 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 2.0524 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 0.7348 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -0.0844 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 0.3825 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -1.3653 0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -1.8046 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -1.1399 0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 0.1394 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -0.4116 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -2.0588 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -2.4117 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 -2.8818 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -0.7345 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -1.0062 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 1.2030 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -0.0697 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 1.7776 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 2.0524 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 3.1723 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 1.3542 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -2.8457 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 -1.4161 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 0.0024 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3078 -0.4488 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 13 1 0 19 10 1 0 20 15 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 15 1 0 32 17 1 0 33 20 1 0 34 20 1 0 35 20 1 0 M END > (724) 6MD_4RDN_A_601 > (724) -629739.6478041813 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -3.9835 -3.1356 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -0.8449 0.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3702 -0.2130 -1.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4601 -1.2105 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 -1.4441 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.0332 1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -1.2973 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 -1.3913 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -0.5591 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 0.1116 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 1.1943 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -0.8731 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 2.0116 -1.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 0.3390 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -1.9487 -1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.4228 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 -0.4000 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 0.7991 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9132 -0.6530 1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 0.0957 1.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 1.0056 0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -1.9498 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -0.5269 -1.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 0.3353 0.9164 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3070 1.4440 1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 2.3538 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 3.7770 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3278 2.1395 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 2.1023 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 -3.3181 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -3.9954 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 -2.9528 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -0.7006 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 0.3101 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -0.6682 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -1.9288 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -2.0699 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -2.3856 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.1164 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 0.8471 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 0.3892 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -0.6736 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 1.6001 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 -2.6544 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 0.0124 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 3.8899 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 4.4786 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 3.9672 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 1.1416 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 2.2659 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 2.8689 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 2 1 0 6 1 1 0 8 7 2 0 9 8 1 0 12 3 1 0 12 2 1 0 13 11 2 0 14 11 1 0 14 9 2 0 15 5 1 0 15 4 1 0 16 14 1 0 17 16 2 0 17 7 1 0 18 3 1 0 19 9 1 0 19 10 2 0 20 10 1 0 21 11 1 0 21 10 1 0 22 7 1 0 22 5 1 0 23 17 1 0 23 5 2 0 24 18 1 0 24 2 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 26 1 0 29 26 1 0 29 18 1 0 30 1 1 0 31 1 1 0 32 1 1 0 2 33 1 1 3 34 1 6 35 4 1 0 36 4 1 0 37 8 1 0 38 15 1 0 39 16 1 0 18 40 1 6 41 20 1 0 42 20 1 0 43 21 1 0 44 22 1 0 24 45 1 1 46 27 1 0 47 27 1 0 48 27 1 0 49 28 1 0 50 28 1 0 51 28 1 0 M END > (725) 6MQ_5JSV_A_406 > (725) -881539.9365451214 $$$$ RDKit 3D 61 66 0 0 0 0 0 0 0 0999 V2000 1.0697 1.1565 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 4.7003 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 5.1669 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 5.3355 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -2.7318 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -2.6480 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -1.9278 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -1.3001 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 3.1794 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 2.5302 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 1.7966 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -1.1824 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -1.1258 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -1.0123 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.1652 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -3.3961 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -3.4948 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -2.3654 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 0.1151 -0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 1.0524 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.3941 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 2.4339 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3555 -2.3789 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.3604 -1.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -3.5779 -1.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 5.1572 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -1.4078 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -2.0992 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -0.8443 -0.6807 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -0.5629 0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 0.7194 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 1.4827 -0.6041 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.9853 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 -0.3227 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0723 1.3111 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4404 0.0137 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 -0.7982 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -2.3248 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 0.6841 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 6.2522 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 4.8193 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 4.7701 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 4.8940 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 5.2000 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 6.4028 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -3.2796 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -3.1412 3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -1.8564 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 3.1159 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 2.7966 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -4.2976 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -4.4844 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 0.2561 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 2.9201 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 -3.5935 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 -4.4243 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 4.9662 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 1.1130 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7775 1.9394 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 -0.3521 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 -1.8067 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 2 1 0 10 9 1 0 10 1 2 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 13 1 0 20 19 1 0 21 20 2 0 21 14 1 0 21 1 1 0 22 20 1 0 22 9 2 0 23 18 1 0 24 23 2 0 25 23 1 0 26 2 1 0 27 8 1 0 28 27 2 0 28 15 1 0 28 5 1 0 29 27 1 0 30 12 1 0 30 8 1 0 31 30 1 0 32 31 2 0 33 11 2 0 33 32 1 0 34 33 1 0 34 12 1 0 35 11 1 0 36 35 2 0 37 36 1 0 37 34 2 0 38 12 2 0 39 1 1 0 40 3 1 0 41 3 1 0 42 3 1 0 43 4 1 0 44 4 1 0 45 4 1 0 46 5 1 0 47 6 1 0 48 7 1 0 49 10 1 0 50 11 1 0 51 16 1 0 52 17 1 0 53 19 1 0 54 22 1 0 55 25 1 0 56 25 1 0 57 26 1 0 58 31 1 0 59 35 1 0 60 36 1 0 61 37 1 0 M END > (726) 6MV_5JRS_A_4000 > (726) -1068558.5324780913 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 3.8028 0.2896 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.6177 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -0.0446 -0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 -0.6789 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 1.7867 -0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 1.9026 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.7599 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6583 -0.5578 0.4138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9919 -0.9247 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 1.1377 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 0.1794 -0.5486 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2528 -1.1797 0.1612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3812 -2.1502 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -1.6512 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9756 -2.8225 0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 0.6830 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 1.9485 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 2.0246 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 0.7759 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 1.1011 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -1.4923 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -1.0139 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 1.2549 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4276 -1.0530 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 0.8787 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 1.9291 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 2.8490 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 0.6137 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -0.4127 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -1.8471 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.0122 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -1.0305 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -1.7413 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.8356 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -3.4279 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 2.6707 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 2.9325 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 2.1118 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 -2.5039 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -1.6379 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 14 8 1 0 15 14 1 0 16 11 1 0 16 3 2 0 17 16 1 0 18 17 1 0 19 18 2 0 19 3 1 0 19 1 1 0 20 1 2 0 20 2 1 0 21 4 1 0 22 21 2 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 6 1 0 7 28 1 6 8 29 1 1 30 9 1 0 11 31 1 6 12 32 1 1 33 13 1 0 14 34 1 6 35 15 1 0 36 17 1 0 37 18 1 0 38 20 1 0 39 21 1 0 40 22 1 0 M END > (727) 6MY_5JTT_A_902 > (727) -670676.9391379879 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.7565 -3.3718 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -2.9622 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -2.4500 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 2.3292 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -1.6096 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 2.4280 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -0.0831 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.0948 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 0.0180 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 1.0800 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -0.7033 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 1.2728 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.0233 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -1.4314 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 0.8875 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -0.8433 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 1.3534 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 -0.3325 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 0.2750 1.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 1.0613 0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -1.1490 1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 1.5187 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 1.6307 0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 0.0514 -0.1053 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -0.8140 -1.9537 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 1.0890 -0.2911 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.5367 -4.4255 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 -3.6951 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -2.7815 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 3.2269 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3681 -1.2665 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 3.3879 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -1.0393 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 -1.8540 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -2.2151 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 1.6792 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 0.6040 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -0.4851 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -1.6027 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 2.2274 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 1.6497 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 1.9776 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 2 1 0 6 4 1 0 8 3 2 0 9 8 1 0 9 7 2 0 10 7 1 0 10 4 2 0 11 8 1 0 11 5 2 0 12 9 1 0 12 6 2 0 16 14 1 0 17 15 1 0 18 15 1 0 18 14 1 0 19 17 1 0 19 16 1 0 19 13 1 0 20 13 1 0 20 10 1 0 21 13 2 0 24 18 1 0 25 18 1 0 26 23 2 0 26 22 2 0 26 12 1 0 26 11 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 17 1 0 41 17 1 0 42 20 1 0 M END > (728) 6N0_5AKE_A_1553 > (728) -1022554.1019987763 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.8744 -0.0007 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 -1.2967 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -1.5678 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -0.4951 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 0.8146 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 1.0789 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.6138 -0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 0.7874 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -0.4647 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 1.4317 0.0334 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -0.0297 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -1.1618 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -2.2167 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 0.1620 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -2.1071 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -2.5681 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 2.0816 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 2.6096 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -0.3935 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 0.3758 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -1.5853 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.7541 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.8467 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 6 1 0 18 7 1 0 19 11 1 0 20 11 1 0 21 12 1 0 22 12 1 0 23 13 1 0 M END > (729) 6N4_5AKJ_A_1555 > (729) -585046.4831550337 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 1.1971 2.4964 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 0.7823 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 1.8564 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 2.0591 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 0.8396 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 0.1759 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 0.7748 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9822 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 0.2921 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -0.3703 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.3156 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 -0.3236 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -1.4392 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 1.0241 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 1.0386 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 0.0937 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 0.1190 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.9917 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -2.7028 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -0.8612 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -0.4700 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.8429 0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -1.8825 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 3.3333 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 1.2076 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.1954 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 2.5616 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 1.3113 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 0.1265 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.2720 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 0.6653 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 0.3421 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -0.8391 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 1.6332 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 1.6582 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 -0.2316 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -0.1538 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -1.6071 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -2.7279 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -3.0353 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -3.5779 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -1.2676 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -1.3468 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 2 2 0 6 2 1 0 7 3 1 0 8 4 2 0 9 5 1 0 10 6 2 0 11 8 1 0 11 7 2 0 12 10 1 0 12 9 2 0 15 14 1 0 16 14 2 0 17 15 2 0 19 18 1 0 20 18 1 0 20 12 1 0 20 11 1 0 21 17 1 0 21 16 1 0 21 13 1 0 22 19 1 0 22 13 1 0 23 13 2 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 22 1 0 M END > (730) 6N8_5AKL_A_1551 > (730) -602151.6239075529 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 2.6827 -1.0006 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 0.5833 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -0.3308 0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 -0.4247 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -1.2319 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 -1.5422 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -0.5050 0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6070 0.8059 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8756 1.3582 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -1.0675 0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.2174 0.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1362 1.1153 -0.2354 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1349 1.9860 0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.7838 -0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6366 2.9435 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 -0.9120 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -2.2228 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -2.4870 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -1.3006 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 0.2651 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 1.8759 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 2.1555 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2394 1.1578 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 -0.1042 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -1.7157 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -1.9979 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9497 -0.3019 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -1.6265 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2300 -2.5123 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 -0.2843 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 0.5892 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8519 2.2695 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 0.0218 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 0.8900 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 1.4656 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 2.0415 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 3.4523 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -2.8546 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -3.4659 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 1.0265 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 2.6399 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 3.1470 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2918 1.3971 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.8756 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -2.4825 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -2.9903 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 14 8 1 0 15 14 1 0 16 11 1 0 16 3 2 0 17 16 1 0 18 17 1 0 19 18 2 0 19 3 1 0 19 1 1 0 20 2 2 0 20 1 1 0 21 2 1 0 22 21 2 0 23 22 1 0 24 4 1 0 24 23 2 0 25 4 2 0 26 25 1 0 26 1 2 0 27 5 1 0 28 6 1 0 29 6 1 0 7 30 1 1 8 31 1 6 32 9 1 0 11 33 1 1 12 34 1 6 35 13 1 0 14 36 1 1 37 15 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 25 1 0 46 26 1 0 M END > (731) 6NE_5JTU_A_902 > (731) -767157.6206897956 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 6.7082 -1.8184 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -1.1361 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 -0.7038 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -0.0371 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 0.4552 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 0.1251 1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -0.8840 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.4022 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 0.2925 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.7865 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 1.9106 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 2.9473 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 2.2813 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 3.4425 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 1.1776 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 0.0025 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 1.3937 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 0.3842 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 0.3480 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 -0.8871 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 -1.6170 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 -0.8064 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -1.0216 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -2.1166 1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -3.1497 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 -2.0577 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -2.7445 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 -1.1905 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 0.9283 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -0.2783 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -1.4032 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -0.5506 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 0.1913 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 3.9234 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 2.7925 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 2.9319 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -0.1500 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 2.3138 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0428 -1.4615 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.7151 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 -2.7937 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 -3.5781 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -3.9083 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 3 1 0 8 7 2 0 9 8 1 0 9 5 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 18 1 0 23 22 2 0 23 16 1 0 24 23 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 10 1 0 34 12 1 0 35 12 1 0 36 12 1 0 37 16 1 0 38 17 1 0 39 20 1 0 40 20 1 0 41 25 1 0 42 25 1 0 43 25 1 0 M END > (732) 6NL_5JVD_B_501 > (732) -744826.1200900966 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.9534 -1.7956 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -0.8483 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.6093 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -0.0064 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -1.1086 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 0.5001 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -1.1511 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -2.1964 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.5490 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 0.3094 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.0235 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 1.2114 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -0.4551 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 1.3126 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 -0.2263 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 -2.2269 0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.6413 -0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 3.3889 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 -0.4962 1.6274 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 1.0521 0.1707 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 -0.9803 -0.2853 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -2.6861 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -0.9946 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 -2.3445 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 0.8431 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -1.1307 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 1.3781 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -1.2142 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -3.0924 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 2.9087 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 3.0792 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 7 4 2 0 8 5 1 0 10 6 2 0 10 2 1 0 11 5 2 0 11 4 1 0 12 11 1 0 12 9 1 0 13 6 1 0 13 3 2 0 14 12 2 0 14 10 1 0 15 13 1 0 16 8 2 0 16 7 1 0 17 14 1 0 18 17 1 0 18 9 2 0 19 15 1 0 20 15 1 0 21 15 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 17 1 0 M END > (733) 6NM_5AKH_A_1552 > (733) -653940.0988035083 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.9244 -1.8509 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -0.0799 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 0.7843 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 0.1804 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 -1.6177 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.7111 -0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2115 -0.8958 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -2.1911 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 0.7078 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 1.3105 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 0.6380 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.1923 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.2019 0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4913 0.7125 0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -1.4113 0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -1.1498 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 1.9881 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 2.0759 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 0.8773 -0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -2.9221 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -2.3511 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -0.8411 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -0.6805 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -2.2350 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 2.3554 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 1.2642 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -0.3080 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 2.1541 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -0.2465 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 2.8325 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 0.3878 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 1.8759 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 9 2 0 13 12 1 0 13 7 1 0 14 13 1 0 14 2 1 0 15 2 1 0 15 1 2 0 16 4 2 0 16 1 1 0 17 14 1 0 18 17 2 0 18 3 1 0 19 4 1 0 20 1 1 0 21 5 1 0 6 22 1 6 7 23 1 6 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 12 1 0 13 29 1 1 30 17 1 0 31 19 1 0 32 19 1 0 M END > (734) 6OS_5JXW_D_501 > (734) -581746.868308075 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4431 1.8815 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 0.9737 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -1.3616 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 0.2640 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 3.0006 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 -0.8447 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -0.6245 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.0698 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -1.5738 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 2.1448 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 0.6812 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -1.6503 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -1.9182 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -0.9933 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -2.1017 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 1.2855 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 2.9605 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 3.9378 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 2.9584 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.9435 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 1.5054 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -2.6811 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -2.8927 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 -0.1049 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -1.5871 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 -1.5928 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 6 4 2 0 8 1 2 0 9 8 1 0 9 3 1 0 9 2 1 0 10 8 1 0 10 4 1 0 11 10 2 0 12 2 2 0 12 1 1 0 13 7 2 0 13 2 1 0 14 7 1 0 14 3 2 0 15 11 1 0 15 6 1 0 16 7 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 5 1 0 22 6 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 16 1 0 28 16 1 0 M END > (735) 6OW_5K01_A_301 > (735) -429202.9591566795 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -3.3878 0.2709 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 0.5318 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -0.4596 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -1.3194 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -1.4640 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -0.7390 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -1.1503 -0.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.9215 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -1.2337 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -2.5443 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -0.2330 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.7647 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 1.6643 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 2.4636 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 1.2231 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 0.1224 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.7114 -0.9984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -0.1664 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -0.9561 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 0.2002 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 1.1115 0.6105 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -0.3548 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 -1.8779 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 -2.1358 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5513 -0.8412 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 1.8430 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -2.6508 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -3.3503 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -2.6051 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 1.6898 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 0.9893 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 0.0431 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.8055 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 2.3026 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 2.2327 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 3.1868 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 2.9290 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 2.1913 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 0.6769 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -1.3073 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 5 4 2 0 6 5 1 0 8 2 2 0 10 9 1 0 11 9 2 0 15 14 1 0 15 13 1 0 15 2 1 0 15 1 1 0 16 6 2 0 16 1 1 0 17 7 1 0 17 2 1 0 18 11 1 0 18 8 1 0 18 7 2 0 19 9 1 0 20 19 2 0 20 12 1 0 21 20 1 0 21 11 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 8 1 0 27 10 1 0 28 10 1 0 29 10 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 16 1 0 40 17 1 0 M END > (736) 6OZ_5K0C_B_302 > (736) -767028.8407828932 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -1.2051 -2.9184 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -1.6456 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -0.7102 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 0.2571 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 1.4790 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 2.8474 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 0.0664 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -1.1605 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 -0.8530 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -0.5184 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 0.2329 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 0.6751 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 0.3510 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -0.4046 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 1.8828 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -2.9914 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 1.2498 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 -0.0716 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -0.6483 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 1.0774 0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 0.5275 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.8232 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 1.4086 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -3.1587 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -3.2008 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -1.7774 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 3.0535 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 2.9253 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 3.5723 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -2.1392 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -0.8530 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 0.4941 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 0.6783 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 -0.6490 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 2.5606 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 1.0604 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 2.4292 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 -3.2809 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 -3.3232 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 0.1654 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 -1.3336 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 -1.1920 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 1.1069 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 4 1 0 8 7 1 0 9 2 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 16 2 1 0 16 1 1 0 17 5 2 0 18 3 1 0 18 17 1 0 19 18 1 0 20 7 2 0 21 20 1 0 22 21 1 0 22 8 2 0 22 2 1 0 23 15 1 0 23 12 1 0 24 1 1 0 25 1 1 0 26 3 1 0 27 6 1 0 28 6 1 0 29 6 1 0 30 8 1 0 31 10 1 0 32 11 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 19 1 0 41 19 1 0 42 19 1 0 43 21 1 0 M END > (737) 6P0_5K0N_B_303 > (737) -623002.8346379313 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.2161 -0.3621 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -1.1661 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 -0.1992 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 0.1531 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -0.4604 1.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.1468 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 1.9445 0.5013 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4759 2.9805 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.0216 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -0.8160 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -0.6573 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 0.3513 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 1.1774 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 -2.4507 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 0.6603 -1.0539 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -0.2015 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -1.2248 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -2.1125 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 0.1505 1.5506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 1.1785 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 1.0250 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -1.4197 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1879 -0.9274 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 0.8050 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 -0.3499 -2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 2.4750 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 3.5512 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 2.4878 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 3.6651 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -0.1156 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -1.5852 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 0.4653 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 1.9536 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -2.0601 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -2.9151 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -3.1999 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -1.9227 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 -1.9902 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -3.1358 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -0.1623 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 1.8309 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 2 0 7 6 1 0 8 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 15 1 1 0 16 15 1 0 16 4 1 0 16 2 2 0 17 2 1 0 17 1 2 0 18 2 1 0 19 6 1 0 19 5 1 0 20 6 2 0 20 4 1 0 21 13 2 0 21 9 1 0 21 7 1 0 22 11 1 0 22 14 1 0 23 3 1 0 24 3 1 0 25 3 1 0 7 26 1 1 27 8 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 14 1 0 36 14 1 0 37 18 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 20 1 0 M END > (738) 6P1_5K0F_A_302 > (738) -814255.703722724 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -1.3891 -2.8669 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -1.5892 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 0.4095 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 1.5686 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 2.9481 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.2061 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -1.0382 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -0.8302 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -0.4096 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 0.3143 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 0.6343 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 0.2202 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -0.4998 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 1.7779 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -2.9294 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -0.9577 -0.1195 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 1.3900 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 0.1607 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 -0.3264 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 1.1981 0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 0.6142 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.7351 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2661 1.3376 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -3.0845 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -3.1769 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 2.9108 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 3.4236 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 3.5372 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -2.0016 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -0.6514 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 0.6203 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 0.4777 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -0.8136 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 2.4677 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 0.9380 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8329 2.3019 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -3.1890 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -3.2816 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1724 -0.8792 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 0.5240 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -0.9939 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 1.1731 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 1 0 8 2 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 15 2 1 0 15 1 1 0 16 3 1 0 17 4 1 0 18 17 2 0 18 16 1 0 19 18 1 0 20 6 2 0 21 20 1 0 22 21 1 0 22 7 2 0 22 2 1 0 23 14 1 0 23 11 1 0 24 1 1 0 25 1 1 0 26 5 1 0 27 5 1 0 28 5 1 0 29 7 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 14 1 0 36 14 1 0 37 15 1 0 38 15 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 21 1 0 M END > (739) 6P2_5K0J_B_303 > (739) -838166.2438348376 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.1130 0.0694 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -0.1099 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -1.1200 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 0.1557 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 0.5876 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 -1.0887 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -0.2897 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 2.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 1.1475 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -1.6167 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 2.9856 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -2.6205 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -2.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 1.0509 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -0.2483 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -1.3340 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -1.9043 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 2.0358 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 3.9781 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 2.8737 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 2.8748 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -2.7550 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -2.7538 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -3.3867 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -3.0950 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 4 1 0 6 4 1 0 7 4 1 0 8 5 1 0 8 1 1 0 9 5 2 0 10 9 1 0 10 6 2 0 11 6 1 0 11 2 2 0 12 7 2 0 12 2 1 0 13 8 2 0 14 9 1 0 15 12 1 0 16 13 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 7 1 0 21 11 1 0 22 14 1 0 23 14 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 15 1 0 28 16 1 0 M END > (740) 6P4_5K03_A_301 > (740) -429203.14316241734 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 2.0945 0.0928 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 -1.4447 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.1914 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -1.3692 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 2.6679 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -0.2796 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3558 -0.4684 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 0.1390 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -1.0246 -0.0016 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 1.4732 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 0.3117 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 1.4155 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -0.2637 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 0.6105 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 -0.1174 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -1.5872 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -1.1908 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 1.0012 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7942 -2.1699 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 2.1822 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 -2.3707 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 2.6938 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 2.7056 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 3.5220 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -0.2453 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -1.4920 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.2054 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 0.3445 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 -2.4908 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 -2.0478 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 1.8574 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 6 4 1 0 7 6 1 0 9 8 1 0 11 10 2 0 11 9 1 0 11 1 1 0 12 10 1 0 12 8 2 0 12 5 1 0 13 8 1 0 14 13 2 0 15 14 1 0 15 2 1 0 16 13 1 0 16 2 2 0 17 4 2 0 17 1 1 0 18 6 2 0 18 3 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 5 1 0 25 7 1 0 26 7 1 0 27 7 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 M END > (741) 6P5_5K05_B_301 > (741) -692971.5014309764 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 -6.5430 -2.6271 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.9441 2.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1705 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -1.7355 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -0.2379 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -1.3807 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 0.1293 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.3367 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -0.1699 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 1.9103 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 -2.1298 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 -0.6163 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.1129 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 1.3999 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 1.9153 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -0.1059 1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 1.3813 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 1.4161 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -0.4507 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 0.3716 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 -3.7062 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 -2.3803 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4482 -2.1651 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 1.4663 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5758 -1.4525 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -2.4596 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.2155 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.8108 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 0.8667 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -0.0917 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -0.9873 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 2.7218 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -2.4038 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -2.6190 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -0.3434 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -0.1263 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -0.3860 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -0.6012 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 1.6711 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 1.8902 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 3.0065 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 1.6188 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 9 8 2 0 11 1 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 17 15 1 0 17 10 2 0 17 8 1 0 18 10 1 0 18 2 1 0 19 16 1 0 19 7 1 0 19 6 2 0 20 18 2 0 20 16 1 0 20 9 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 M END > (742) 6PN_4BNH_E_1258 > (742) -533510.0611752075 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -5.8870 -1.0419 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.3618 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 0.2392 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 1.2579 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 2.6801 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 1.3465 -0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -0.3753 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -1.0138 -1.0602 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4862 -0.3423 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0914 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 0.5023 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3921 0.8512 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 0.6034 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 0.0107 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -1.2494 0.3483 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.8850 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 0.2509 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 0.9512 -1.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -0.8658 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -2.5139 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -1.4906 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6939 -0.3154 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 -1.8350 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 3.3094 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 2.7959 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 2.9904 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -0.8802 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.3592 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 0.6938 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 1.3151 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 0.8729 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -0.1805 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 1.6260 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -1.8720 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -2.9564 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 -2.6822 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -3.0074 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 3 1 0 15 2 1 0 16 4 1 0 16 2 2 0 17 6 2 0 17 3 1 0 18 7 1 0 18 6 1 0 19 17 1 0 19 7 2 0 20 8 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 5 1 0 25 5 1 0 26 5 1 0 8 27 1 6 28 10 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 20 1 0 37 20 1 0 M END > (743) 6PS_5K0B_F_301 > (743) -742343.7195576897 $$$$ RDKit 3D 57 57 0 0 0 0 0 0 0 0999 V2000 -1.0270 -1.7204 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -2.8774 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -2.1483 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -0.8053 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 2.4075 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 1.2453 -0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5975 0.5817 0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4040 -0.4172 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2688 0.0099 2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 0.3396 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 0.4026 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 1.5778 -1.6286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4034 2.2636 -1.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4236 3.6793 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 3.7156 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 0.4496 -2.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 1.5332 -1.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -2.5127 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -3.6698 -0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -2.2855 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -2.7293 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -2.2412 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -0.9052 -2.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.7448 -2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.5695 0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 0.1301 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.2593 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 0.8621 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 0.3801 3.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 1.7211 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -1.9078 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -3.2745 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -3.5806 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.9200 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -2.9648 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -2.2363 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 3.2218 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 2.0725 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 2.7731 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 2.1884 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 0.0134 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -0.5097 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 -0.0341 3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 2.3047 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 2.3712 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 4.2949 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 4.1167 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 3.1516 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 1.5689 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -4.1206 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -3.7112 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -2.9081 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -1.3930 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.2563 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -2.9342 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0445 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 2.4895 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 8 7 1 0 8 1 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 12 1 0 16 4 1 0 17 13 1 0 18 1 1 0 19 18 1 0 20 18 2 0 21 2 1 0 22 21 1 0 22 3 1 0 23 4 1 0 23 3 1 0 24 4 2 0 25 7 1 0 27 26 2 0 27 25 1 0 27 5 1 0 28 10 1 0 29 28 2 0 30 28 1 0 31 1 1 0 32 2 1 0 33 2 1 0 34 2 1 0 35 3 1 0 36 3 1 0 37 5 1 0 38 5 1 0 39 5 1 0 6 40 1 1 7 41 1 6 8 42 1 1 43 9 1 0 12 44 1 6 13 45 1 6 46 14 1 0 47 14 1 0 48 15 1 0 49 17 1 0 50 19 1 0 51 19 1 0 52 20 1 0 53 20 1 0 54 22 1 0 55 22 1 0 56 23 1 0 57 25 1 0 M CHG 2 20 1 30 -1 M END > (744) 6PY_5JYY_A_513 > (744) -990097.4717556849 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -0.1258 -2.7492 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -2.1512 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -2.5375 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 1.1168 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.3228 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -1.7154 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 0.8988 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.3903 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 1.8191 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -1.1092 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 0.3220 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -0.1364 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9513 0.7800 -2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.6309 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 0.6563 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 2.0778 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 -0.3864 2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 2.2366 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 -0.1944 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 1.0403 -0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 0.6225 1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -0.8005 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -0.4926 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -0.0492 0.4619 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.9466 -3.3892 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -2.3344 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -3.0147 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 0.9180 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 -0.8336 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -1.5331 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 0.0019 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 0.9913 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 1.6711 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 1.8607 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 0.0817 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 2.6207 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 0.4047 3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -1.3273 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -0.4176 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 2.7996 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 2.8629 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 1.2327 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 2 1 0 6 3 2 0 8 7 1 0 9 4 2 0 10 6 1 0 10 5 2 0 11 8 1 0 12 8 2 0 13 11 1 0 14 7 1 0 15 7 2 0 15 4 1 0 16 14 2 0 16 9 1 0 17 12 1 0 18 9 1 0 19 11 2 0 20 18 1 0 23 19 1 0 23 12 1 0 24 22 2 0 24 21 2 0 24 20 1 0 24 10 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 13 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 20 1 0 M END > (745) 6Q0_5L7E_A_1106 > (745) -897877.3879844325 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.2946 0.3556 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.3240 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.5056 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 1.3762 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 2.7521 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -1.9726 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -3.2485 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 1.3280 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -4.3102 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 3.8415 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 3.7050 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 2.4673 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -3.3545 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -1.9594 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -3.2681 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -4.3478 0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -0.8619 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 0.4294 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.7264 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -0.7044 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 0.3168 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 1.3805 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1403 0.3358 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 2.3882 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 2.4071 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 1.3976 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 0.4053 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 2.8717 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -4.0524 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -5.3009 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 4.8024 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 4.5594 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 2.3551 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -3.5883 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -3.1317 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -5.2154 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 1.3901 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -1.6189 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -0.5180 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1584 0.5829 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 0.2675 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 -0.6277 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 3.1691 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 3.2157 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 1.4002 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 3 1 0 7 6 1 0 10 5 2 0 11 10 1 0 12 11 2 0 12 4 1 0 13 7 2 0 14 6 2 0 15 14 1 0 15 9 1 0 16 9 1 0 16 7 1 0 17 14 1 0 17 2 2 0 18 2 1 0 19 18 2 0 19 6 1 0 20 19 1 0 20 1 1 0 21 8 2 0 21 1 1 0 22 8 1 0 23 22 1 0 24 8 1 0 25 24 2 0 26 25 1 0 26 1 2 0 27 4 1 0 28 5 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 18 1 0 38 20 1 0 39 21 1 0 40 23 1 0 41 23 1 0 42 23 1 0 43 24 1 0 44 25 1 0 45 26 1 0 M END > (746) 6Q2_5K32_B_1003 > (746) -707334.9102732793 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 1.3979 -2.5694 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -2.6454 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 1.1957 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 1.4714 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 0.7560 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 0.9168 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -0.2658 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 1.3929 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 1.3736 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 1.5578 1.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.4621 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 1.2453 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 1.1860 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 0.5390 -0.9912 S 0 0 0 0 0 6 0 0 0 0 0 0 5.0889 1.1756 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 0.4579 -2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -1.0319 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -1.6123 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -2.1419 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -2.4378 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -2.2814 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -1.8511 -0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.9431 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -1.5730 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 1.8136 1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 1.0058 -0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 1.2038 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 0.1866 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 0.0217 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2399 -0.0976 -0.4315 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -2.9738 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -3.0021 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 1.2265 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 0.2759 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 2.0481 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1132 1.2571 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -0.8299 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 1.4498 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 2.2531 2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 0.4923 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 1.7347 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7166 -1.0992 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -2.1985 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -2.2851 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 -1.2230 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 0.6379 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 1.7679 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 -0.3229 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 10 9 1 0 11 10 1 0 11 4 1 0 12 11 2 0 12 3 1 0 13 12 1 0 13 9 2 0 14 13 1 0 15 14 2 0 16 14 2 0 17 14 1 0 18 17 1 0 19 18 1 0 19 1 2 0 20 2 2 0 20 1 1 0 21 2 1 0 22 21 1 0 23 22 2 0 23 20 1 0 24 23 1 0 24 18 2 0 25 4 2 0 26 5 1 0 26 4 1 0 27 6 2 0 27 5 1 0 28 7 2 0 28 6 1 0 29 7 1 0 29 5 2 0 30 28 1 0 31 1 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 3 1 0 36 6 1 0 37 7 1 0 38 8 1 0 39 8 1 0 40 8 1 0 41 10 1 0 42 17 1 0 43 19 1 0 44 21 1 0 45 24 1 0 46 26 1 0 47 27 1 0 48 29 1 0 M END > (747) 6Q8_5K4Z_A_402 > (747) -1111598.4971949456 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.2662 -0.0465 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -1.7069 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 0.0291 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -0.3713 -2.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.7259 -0.8195 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.5894 0.6477 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 1.8839 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.4551 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 2.5533 0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 1.8364 2.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 0.6707 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -0.4299 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 -1.8862 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.4841 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.4849 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 -0.6585 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -2.0945 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 0.9454 -0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 0.9332 -1.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 -1.2836 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -2.1810 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -0.0705 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 3.4619 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 2.5012 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 1.8187 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 3.4920 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -0.0233 3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -0.9770 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -1.1136 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -2.5843 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -0.0622 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -2.8910 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 1.6135 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 5 1 0 14 13 1 0 15 14 2 0 15 1 1 0 16 3 2 0 16 2 1 0 16 1 1 0 17 14 1 0 17 2 2 0 18 3 1 0 19 18 1 0 19 1 2 0 20 5 2 0 21 2 1 0 22 3 1 0 23 8 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 17 1 0 33 18 1 0 M END > (748) 6Q9_5K4X_A_401 > (748) -808325.6988700235 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -3.9772 -3.2369 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -1.8424 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 -0.0521 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 1.9015 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 1.7435 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 1.7460 -2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 1.9235 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 2.0973 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 2.0811 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.8819 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -0.9422 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -1.3944 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -1.5290 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8253 -1.0505 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -1.6858 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.5227 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 -1.3311 -0.9927 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 0.2202 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 1.6062 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 1.9045 0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 2.2921 0.2115 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 2.2337 1.8746 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -1.0651 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -0.7845 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -0.5516 1.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.8550 -0.3877 S 0 0 0 0 0 6 0 0 0 0 0 0 2.6016 -0.0798 -1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -2.2784 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -0.2256 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 0.3829 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 1.2588 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -3.2561 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -3.6694 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 -3.8253 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 1.6032 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 1.6065 -3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 1.8969 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -0.7090 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -2.5031 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -1.4144 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -2.0939 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 -0.7234 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 -0.9707 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -2.0344 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -1.7327 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 1.7271 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 2.3282 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 -0.4351 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 0.3935 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 0.3471 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 0.2717 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 1.7577 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 1.8158 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 12 11 2 0 13 12 1 0 15 12 1 0 16 15 2 0 17 3 1 0 17 2 2 0 18 3 1 0 18 10 2 0 19 18 1 0 20 19 1 0 20 4 1 0 21 8 1 0 22 9 1 0 23 16 1 0 23 10 1 0 24 23 2 0 24 11 1 0 25 13 1 0 26 25 1 0 27 26 2 0 28 26 2 0 29 26 1 0 29 14 1 0 30 29 1 0 31 29 1 0 31 30 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 5 1 0 36 6 1 0 37 7 1 0 38 11 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 19 1 0 47 19 1 0 48 24 1 0 49 25 1 0 50 30 1 0 51 30 1 0 52 31 1 0 53 31 1 0 M END > (749) 6QE_5L7G_A_1102 > (749) -1167687.6876538794 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 0.3151 -2.4199 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.6106 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -1.7818 2.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.6525 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -0.0433 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 0.7970 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 1.4103 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 1.0287 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 0.4490 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.3883 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -0.8924 -1.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -1.5136 -1.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8437 -0.5194 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 0.8257 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 1.6972 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 3.0201 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 1.2194 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -0.1206 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -0.9881 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 -3.1975 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -2.8973 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -0.2643 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 1.1597 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 1.6763 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 0.6344 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -2.1232 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2168 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 3.2184 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 1.9092 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -0.4926 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 -2.0322 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 2 0 18 17 1 0 19 18 2 0 19 13 1 0 20 1 1 0 21 1 1 0 22 5 1 0 23 7 1 0 24 8 1 0 25 9 1 0 12 26 1 6 27 14 1 0 28 16 1 0 29 17 1 0 30 18 1 0 31 19 1 0 M END > (750) 6QT_5K6A_B_302 > (750) -552416.5661200297 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.9829 -0.6572 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 0.0664 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 1.2424 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 0.6526 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -2.3751 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -1.0640 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.0881 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -0.0019 -0.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 1.1368 -0.7981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6632 1.9188 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 1.0731 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 0.6559 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -0.4047 -0.1161 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.8123 -1.5490 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 1.2544 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 -1.0515 0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 0.0020 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 2.1359 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 0.0527 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.4694 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -3.1019 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -2.2926 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -2.7309 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -0.8421 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 1.8225 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 2.7841 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 2.2876 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 1.6408 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 0.1734 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 1.4935 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 0.0695 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 2.1638 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 4 1 0 13 1 2 0 14 13 2 0 15 7 2 0 15 3 1 0 16 6 2 0 16 2 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 5 1 0 24 8 1 0 9 25 1 6 26 10 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 15 1 0 M END > (751) 6RR_5L8T_A_2001 > (751) -682400.9098146189 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -4.3563 1.8878 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -0.4504 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 0.0675 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -1.4872 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 2.1610 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -0.0131 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -3.3124 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -2.1971 0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2720 -1.2573 0.6373 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.1209 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 0.8834 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 0.7660 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 1.9691 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 2.1409 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 1.2188 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.0749 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -1.5662 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -0.5177 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.4252 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 1.1398 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -2.0311 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 2.5548 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 2.0761 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -1.8565 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.0748 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 2.2872 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -3.7705 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -2.9112 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -4.0739 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -2.6373 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -1.1684 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -0.1392 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 1.6297 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.7430 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 3.0542 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 1.3870 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -0.6517 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.0993 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 0.2897 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -0.2166 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -2.8332 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 1 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 10 1 0 17 8 1 0 18 17 2 0 18 3 1 0 19 6 1 0 19 1 1 0 20 5 1 0 20 3 1 0 21 17 1 0 21 4 2 0 22 1 1 0 23 1 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 7 1 0 28 7 1 0 29 7 1 0 8 30 1 6 31 9 1 0 32 12 1 0 33 12 1 0 34 12 1 0 35 14 1 0 36 15 1 0 37 16 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 21 1 0 M END > (752) 6RS_5L8U_A_2001 > (752) -577573.0553087316 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.3013 -1.3841 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 0.1740 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 1.7146 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 2.7150 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -1.0776 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -2.9335 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -2.0993 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -1.5613 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -0.7911 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -0.5436 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 0.3147 1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7685 -0.2149 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -1.4503 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -1.9314 1.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -0.1753 -0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 0.4162 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -1.8935 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -2.0577 2.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.3772 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 1.5823 -0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.2365 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 3.6213 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 3.8239 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 2.6739 1.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -1.8456 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 0.5803 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 0.6338 -3.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -0.8945 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -0.8911 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 -2.4667 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -3.0544 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -3.9194 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.7455 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -0.3806 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 0.2804 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -2.8053 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 1.4815 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -0.0809 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.0633 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 3.7236 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 4.3849 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 -2.2573 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 5 2 0 11 10 1 0 11 3 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 1 1 0 15 1 1 0 16 15 1 0 16 2 1 0 17 1 2 0 18 13 2 0 19 15 1 0 19 12 2 0 20 19 1 0 21 20 1 0 21 3 2 0 22 21 1 0 23 22 1 0 23 4 1 0 24 4 2 0 25 7 2 0 25 5 1 0 26 2 1 0 27 2 1 0 28 2 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 6 1 0 33 8 1 0 34 9 1 0 11 35 1 1 36 14 1 0 37 16 1 0 38 16 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 25 1 0 M END > (753) 6RX_5KDH_A_201 > (753) -729282.5763743132 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 3.5732 0.5686 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -1.0125 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 -2.4499 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 2.0071 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -1.2743 -0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.6716 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -1.8291 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4829 -0.7699 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 0.7622 0.2200 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.8082 0.6132 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 1.1433 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 0.3024 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.7204 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 0.8957 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.3900 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 1.1001 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -1.7651 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -2.9566 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -1.6753 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -3.1721 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.9228 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 2.1524 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.6670 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -0.7815 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -2.6173 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.4444 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -1.1268 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 1.0629 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 1.5266 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -0.1141 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.6465 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 6 2 1 0 7 5 1 0 7 3 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 9 2 0 12 6 2 0 13 12 1 0 14 12 1 0 14 1 2 0 15 2 2 0 15 1 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 4 1 0 24 5 1 0 7 25 1 1 26 8 1 0 27 8 1 0 28 13 1 0 29 13 1 0 30 13 1 0 31 15 1 0 M END > (754) 6RZ_5L96_A_2001 > (754) -658470.8753606393 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -4.1505 0.7428 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 -0.6545 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 -1.4107 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.0132 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 0.0091 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.2252 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.2140 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -0.0131 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -1.1603 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.1703 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -1.1249 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -0.7204 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 1.1034 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 0.6959 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 1.4367 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 1.2871 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 -1.1526 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -2.4902 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.1422 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 2.1341 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -0.0783 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -2.1417 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -2.0752 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 2.5142 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 5 1 0 10 9 2 0 10 8 1 0 11 4 1 0 12 11 1 0 12 3 2 0 13 4 2 0 14 13 1 0 14 12 1 0 15 14 2 0 15 1 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 24 15 1 0 M END > (755) 6SL_5KGD_A_420 > (755) -393704.6997525587 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 -2.0728 -1.1078 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 -1.6710 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -0.9898 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -1.3847 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -2.4422 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -3.1630 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -2.7592 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -0.8777 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -1.5812 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -2.6016 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -0.7893 2.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -0.8846 0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 0.0900 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 1.4935 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 1.3817 -0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 0.3979 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 -1.0046 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4711 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 0.8496 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 0.9257 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 1.6308 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 2.2943 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 2.2387 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 3.0092 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 2.5868 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 1.7908 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 1.3707 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 -0.1808 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -4.0039 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 -3.3307 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -2.0326 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -0.8792 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 0.0245 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -0.1473 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 1.9183 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 2.1552 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 0.4732 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 0.6187 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -1.7003 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -1.3899 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 0.2865 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.4291 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 2.7888 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 2.7335 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 4.0898 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 1.9317 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 3.4311 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 4 1 0 9 8 1 0 10 9 1 0 10 5 1 0 11 1 2 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 22 1 0 25 24 1 0 26 25 1 0 26 21 1 0 27 26 2 0 28 3 1 0 29 6 1 0 30 7 1 0 31 9 1 0 32 9 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 14 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 19 1 0 42 20 1 0 43 23 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 M END > (756) 6SR_5KGS_A_502 > (756) -767771.6227568845 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 3.9986 -1.4165 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 2.1754 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 1.4299 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 0.0412 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 -0.5780 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -0.0471 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -0.2704 -0.0059 S 0 0 0 0 0 6 0 0 0 0 0 0 3.5423 0.9819 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -0.7148 -0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 1.5638 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 0.1787 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -0.5448 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -1.7468 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 0.2826 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5118 -0.3405 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 3.2497 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 1.9091 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -1.6508 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 -1.0118 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 0.3378 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 0.6605 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.7119 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 2.1437 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 -0.9942 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 0.4627 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 -0.9384 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 7 6 1 0 7 1 2 0 8 7 2 0 9 7 1 0 9 4 1 0 10 2 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 2 1 0 17 3 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 6 1 0 22 9 1 0 23 10 1 0 24 15 1 0 25 15 1 0 26 15 1 0 M END > (757) 6SU_5KH6_A_513 > (757) -692752.4877592461 $$$$ RDKit 3D 58 61 0 0 0 0 0 0 0 0999 V2000 -0.4484 -1.5803 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -1.3916 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 0.9779 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -1.4397 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 1.8327 -0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8371 1.4852 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 0.7477 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 -0.2857 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -0.3420 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 0.8195 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -3.7857 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -2.7360 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -3.3765 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -2.2722 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -0.8968 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -1.1341 1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -0.0865 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 1.0459 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -0.2631 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 2.3233 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 2.6542 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 1.9941 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 2.0933 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 2.7753 -1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 1.3873 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 0.4235 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -0.6576 1.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 0.3623 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -1.1357 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -1.9459 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8142 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 0.7154 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.9406 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -2.3611 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -1.5949 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 1.4168 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 2.5343 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 1.0357 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 -0.5738 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -0.6692 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 1.5766 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.0080 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -4.5928 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -4.1933 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.3362 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -2.6391 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -3.7970 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -4.1711 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.3468 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -0.5325 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -0.4020 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -0.2356 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 3.1920 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 2.2670 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 3.5535 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 2.9559 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 1.1366 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 0.7036 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 12 11 1 0 12 1 1 0 13 12 1 0 14 12 1 0 14 2 1 0 15 2 2 0 16 4 1 0 16 2 1 0 17 16 1 0 17 3 1 0 18 5 1 0 18 3 1 0 19 18 1 0 19 4 1 0 20 18 1 0 20 5 1 0 21 5 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 23 1 0 25 10 1 0 25 6 1 0 26 8 1 0 26 7 2 0 27 8 2 0 27 9 1 0 28 10 1 0 28 9 2 0 28 7 1 0 29 1 1 0 30 1 1 0 31 1 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 5 36 1 6 37 6 1 0 38 6 1 0 39 8 1 0 40 9 1 0 41 10 1 0 42 10 1 0 43 11 1 0 44 11 1 0 45 11 1 0 46 13 1 0 47 13 1 0 48 13 1 0 49 17 1 0 50 17 1 0 51 19 1 0 52 19 1 0 53 20 1 0 54 20 1 0 55 21 1 0 56 21 1 0 57 22 1 0 58 26 1 0 M END > (758) 6TA_5KIT_B_501 > (758) -793102.2440720194 $$$$ RDKit 3D 41 45 0 0 0 0 0 0 0 0999 V2000 -2.0569 -3.5221 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -3.3057 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -2.9181 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -2.6978 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -2.2470 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -2.7181 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -2.2697 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -2.0102 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -1.3543 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 0.1045 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 0.9771 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 2.1938 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 2.0564 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 2.9875 -0.3118 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 0.7482 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 0.4440 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 1.4860 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 1.4141 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 2.3807 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 1.7443 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 2.1837 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 1.2701 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 -0.0746 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -0.5394 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 0.3780 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 0.2087 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -4.3160 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -3.8298 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -2.6062 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -2.8587 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -2.0588 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -2.9111 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -2.1018 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -1.7612 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.4915 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 3.4135 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 3.2183 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 1.5865 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 -0.7569 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -1.5731 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.6436 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 15 10 1 0 16 15 1 0 17 16 2 0 17 14 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 26 18 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 9 1 0 35 9 1 0 36 19 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 41 26 1 0 M END > (759) 6TD_5YA5_A_1401 > (759) -929341.0336472138 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -4.0337 -1.7554 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -1.3823 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -0.1827 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 0.1750 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.6677 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -1.8759 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -2.2326 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -3.4300 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 -4.5206 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -2.7781 -2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 1.4796 -0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5084 1.9375 -1.3367 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 3.0905 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 3.4582 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 2.5140 0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 4.6490 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 3.9334 -2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 1.1772 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 1.5118 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 1.1956 2.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 0.5487 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.2055 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.5242 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -0.4913 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -0.2019 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -0.8395 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.7741 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -2.1347 -1.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -1.5034 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -2.1856 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -0.8754 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -2.4863 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 0.4900 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.3736 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -5.3845 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -4.7138 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -4.3518 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -2.1925 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -3.3801 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 -3.4466 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 4.7120 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 5.1648 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 4.0962 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 4.9018 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 3.4429 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 2.0219 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 1.4550 3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.2877 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 0.2923 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 0.5787 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -2.2939 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -1.8248 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 6 1 0 11 4 1 6 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 11 1 0 16 14 1 0 17 13 1 0 18 11 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 3 1 0 34 5 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 17 1 0 45 17 1 0 46 19 1 0 47 20 1 0 48 21 1 0 49 23 1 0 50 25 1 0 51 27 1 0 52 29 1 0 M END > (760) 6TG_4B1D_A_1505 > (760) -778200.9835146578 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 1.1090 -1.7417 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 0.4297 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 2.6473 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 3.1306 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -0.9702 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -1.6756 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 0.8690 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 0.7348 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8369 0.8724 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 1.3763 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 0.5346 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 -0.7374 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 -1.5300 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -1.0871 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -2.0057 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -1.2624 -0.4301 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 -2.8360 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.9614 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 1.1391 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 3.2651 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.4147 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 1.0952 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -3.0148 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.2319 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 0.2666 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 1.0633 -0.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 0.9742 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 2.9667 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.6951 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 4.2137 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 2.8485 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -1.5338 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 1.5959 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.4091 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9687 0.4356 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2622 -0.0192 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 1.6835 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5479 1.6096 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 -0.0951 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -2.5606 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -2.7001 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -2.6086 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 3.0201 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 4.3479 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 2.8998 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 0.4682 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -3.3332 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.1628 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -0.6854 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 16 1 1 0 17 1 2 0 18 6 1 0 18 2 2 0 18 1 1 0 19 3 1 0 19 2 1 0 20 3 1 0 21 19 2 0 21 5 1 0 22 21 1 0 23 6 1 0 24 16 1 0 24 7 1 0 25 14 2 0 25 7 1 0 26 25 1 0 26 11 2 0 27 2 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 9 1 0 40 13 1 0 41 15 1 0 42 15 1 0 43 20 1 0 44 20 1 0 45 20 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 24 1 0 M END > (761) 6TN_5GGZ_C_301 > (761) -755452.4094903052 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.8735 -1.8244 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.5457 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -0.2268 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 0.8113 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 0.5047 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -0.7972 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 1.5189 0.0019 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 0.0431 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 1.2919 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 0.9827 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -0.3647 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -0.9434 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -2.8492 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -2.3387 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 1.8448 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -0.9904 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 2.2695 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 1.6053 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -0.9341 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 3 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 12 8 2 0 13 1 1 0 14 2 1 0 15 4 1 0 16 6 1 0 17 9 1 0 18 10 1 0 19 11 1 0 M END > (762) 6TZ_5ALV_A_1551 > (762) -349451.3079283838 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 4.2707 1.4873 0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -1.3404 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -2.2126 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -1.8152 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.5072 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 0.2882 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 0.3588 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.1265 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -0.8450 -0.4782 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.0014 -1.7791 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -0.0010 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 1.2702 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 0.9693 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 2.2483 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.8061 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -0.0422 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 1.5395 -0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 2.7315 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -3.2191 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -2.4938 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 0.0242 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 0.1994 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -0.7123 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.8607 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 1.8542 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 0.3920 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 0.3557 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0929 2.0146 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 2.8715 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 2.8175 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -2.7531 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 0.6071 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 2.5167 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 3.1567 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 3.4472 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 1 2 0 7 5 2 0 9 8 2 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 9 1 0 15 2 1 0 16 7 1 0 16 2 2 0 17 7 1 0 17 1 1 0 18 17 1 0 19 3 1 0 20 4 1 0 21 6 1 0 22 11 1 0 23 11 1 0 24 12 1 0 25 12 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 18 1 0 35 18 1 0 M END > (763) 6U5_5LD8_A_502 > (763) -741081.7688716641 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -4.2678 -1.4903 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 1.3417 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 2.2136 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 1.8151 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 0.5061 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -0.2906 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 -0.3595 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -0.1213 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 0.8481 -0.4752 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0012 1.7830 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 0.0012 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -1.2715 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -0.9732 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 -2.2538 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 1.8086 -0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 0.0427 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -1.5414 -0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -2.7339 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.2207 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 2.4935 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 -0.0273 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -0.1975 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 0.7105 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -1.8620 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -1.8547 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -0.3930 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -0.3633 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 -2.0219 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -2.8734 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -2.8261 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 2.7554 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -0.6065 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -2.5217 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -3.1540 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -3.4527 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 1 2 0 7 5 2 0 9 8 2 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 9 1 0 15 2 1 0 16 7 1 0 16 2 2 0 17 7 1 0 17 1 1 0 18 17 1 0 19 3 1 0 20 4 1 0 21 6 1 0 22 11 1 0 23 11 1 0 24 12 1 0 25 12 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 18 1 0 35 18 1 0 M END > (764) 6U5_5W2Q_A_501 > (764) -741084.4568862659 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 2.3796 2.3287 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 1.8588 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 2.7394 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 2.3067 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5528 0.8381 -0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4844 0.0287 -0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5323 -1.4792 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5074 -2.2907 -1.2775 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7227 -2.7965 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -0.4912 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -0.7239 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 0.3342 -0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 1.4435 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 3.4701 -0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 3.1262 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 0.5108 -0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -1.7096 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 -3.3774 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -1.0119 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -1.8102 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -1.0085 1.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -1.4170 2.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 3.7901 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 2.3737 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 0.7822 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 0.1312 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -1.8358 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -1.6655 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -3.5572 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -3.2695 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -1.0902 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -1.4529 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 0.2095 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.7962 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 3.3027 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -1.4859 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -4.0146 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.1915 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -1.0820 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.5482 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -2.4204 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -1.1982 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 11 10 1 0 12 10 1 0 12 5 1 0 13 1 1 0 14 1 2 0 15 4 1 0 16 6 1 0 16 2 1 0 17 7 1 0 18 8 1 0 19 10 2 0 20 9 1 0 21 20 1 0 22 21 1 0 23 3 1 0 4 24 1 6 5 25 1 1 6 26 1 6 7 27 1 6 8 28 1 6 29 9 1 0 30 9 1 0 31 11 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 15 1 0 36 17 1 0 37 18 1 0 38 20 1 0 39 21 1 0 40 13 1 0 41 22 1 0 42 22 1 0 M END > (765) 6UD_5KKY_A_900 > (765) -738916.6678759959 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 4.1560 -0.7368 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -0.8721 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.3339 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -1.7141 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 0.6563 -2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 0.7871 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -1.4734 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 -0.0703 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.3622 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 3.7363 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 1.4217 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -0.8302 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 -2.1918 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -2.6607 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -2.2672 2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -1.6960 1.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.0612 0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.1802 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.5941 -2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -1.5886 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 0.6530 -1.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.7726 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 1.7510 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -0.3285 1.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 -1.7811 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 -0.4103 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 0.0633 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 2.6446 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 3.7994 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 2.5121 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -1.3054 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -2.6895 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 1.5315 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.7537 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -0.3185 2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 4.6486 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -2.8725 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 -3.7249 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -2.3936 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -0.6987 -3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -2.4640 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 2.6620 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.3385 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 1.9941 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.2159 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 -2.1697 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 0.2719 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 2.6992 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 4.7623 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 2.4633 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 2 0 6 3 1 0 9 8 1 0 11 9 1 0 12 8 1 0 13 12 2 0 14 13 1 0 15 7 2 0 16 7 1 0 16 2 1 0 17 1 1 0 18 3 1 0 18 2 1 0 19 5 1 0 19 4 2 0 20 4 1 0 20 3 2 0 21 18 2 0 22 21 1 0 22 17 2 0 23 22 1 0 24 8 1 0 24 7 1 0 25 14 2 0 26 25 1 0 27 26 2 0 27 12 1 0 27 11 1 0 28 11 2 0 29 28 1 0 29 10 2 0 30 10 1 0 30 9 2 0 31 1 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 8 1 0 36 10 1 0 37 13 1 0 38 14 1 0 39 16 1 0 40 19 1 0 41 20 1 0 42 23 1 0 43 23 1 0 44 23 1 0 45 24 1 0 46 25 1 0 47 26 1 0 48 28 1 0 49 29 1 0 50 30 1 0 M END > (766) 6UE_5KMI_A_901 > (766) -790584.7141726672 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.9025 0.8782 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 0.0521 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 -1.5479 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.8949 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 2.2739 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.7054 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 1.5412 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -0.6074 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -0.6870 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 1.5655 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -0.9339 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 3.0575 -1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 2.1976 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 0.4274 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 0.4721 1.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 1.2996 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 0.1937 -0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 0.4731 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -1.7367 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.1623 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -0.7259 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.1102 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -0.3117 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -2.2009 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -2.6652 -0.6318 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 1.8120 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -2.4731 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 3.4179 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 3.2137 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.4454 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -1.5950 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 2.4498 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.4478 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 1.4331 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.4084 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 0.9487 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 1.8618 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 1.0963 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -2.6601 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 -1.0024 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 0.6972 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -2.8965 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 7 6 1 0 9 8 2 0 10 7 1 0 12 5 2 0 13 6 1 0 13 5 1 0 14 10 2 0 14 9 1 0 15 8 1 0 15 7 2 0 16 5 1 0 17 16 1 0 17 4 1 0 17 2 1 0 18 1 1 0 19 4 2 0 20 19 1 0 20 3 2 0 20 2 1 0 21 18 2 0 21 3 1 0 22 4 1 0 23 22 2 0 23 11 1 0 24 11 2 0 25 24 1 0 25 22 1 0 26 1 1 0 27 3 1 0 28 6 1 0 29 6 1 0 30 8 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 13 1 0 35 14 1 0 36 16 1 0 37 16 1 0 38 18 1 0 39 19 1 0 40 21 1 0 41 23 1 0 42 24 1 0 M END > (767) 6UF_5KMJ_A_901 > (767) -885304.8888056625 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 4.2558 2.8821 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 2.7061 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 1.9950 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 2.0970 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 0.4003 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -0.3587 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 0.1285 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 -0.1432 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 0.3424 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -1.4961 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -3.3251 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -5.0089 0.2895 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 -3.7169 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -2.8229 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -1.9983 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.0674 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 0.5364 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 1.7636 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 1.8917 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.4119 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 1.1276 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 3.1967 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 1.3554 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -0.6368 -1.1443 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 -0.9291 1.0526 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3577 0.8201 0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -0.8937 -1.0960 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 1.6322 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 3.8748 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 3.5503 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 3.0591 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -1.3113 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -0.7999 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -4.0546 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -3.1683 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -1.6639 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8651 2.4158 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 2.4609 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 0.9039 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 0.1405 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 2.2204 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 1 0 7 6 2 0 8 5 1 0 13 12 1 0 13 11 2 0 14 13 1 0 14 10 2 0 15 11 1 0 16 15 2 0 16 10 1 0 16 9 1 0 17 9 1 0 18 17 2 0 18 1 1 0 19 18 1 0 20 9 2 0 20 2 1 0 21 20 1 0 21 3 1 0 22 3 2 0 23 7 1 0 23 4 2 0 23 3 1 0 24 7 1 0 25 8 1 0 26 8 1 0 27 8 1 0 28 5 2 0 28 4 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 10 1 0 34 11 1 0 35 14 1 0 36 15 1 0 37 19 1 0 38 19 1 0 39 19 1 0 40 21 1 0 41 28 1 0 M END > (768) 6UG_5KMK_A_901 > (768) -912976.186597094 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 2.3504 0.9887 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 1.2854 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 0.7478 2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 2.7689 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -0.2781 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -2.1574 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -1.8463 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -1.4425 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -2.2598 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -0.7830 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 0.6678 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 0.1441 -2.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 1.8315 -1.4622 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 0.9898 -1.7296 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.2657 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 0.0550 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -1.9358 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -1.3810 -0.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -3.3168 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -1.5585 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 0.0488 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -0.7886 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 1.9471 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.3840 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 2.4623 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.9137 2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.4275 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 0.0838 3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 3.6772 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.4683 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -2.9376 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -3.1566 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -0.5313 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 0.9600 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -2.5879 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -0.3955 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -2.2142 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.7283 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -0.2554 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -1.0066 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 3.1196 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 2.1582 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -0.4778 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 1 1 0 8 7 1 0 9 8 2 0 12 11 1 0 13 11 1 0 14 11 1 0 15 11 1 0 15 8 1 0 16 15 2 0 16 10 1 0 17 10 2 0 17 9 1 0 18 7 1 0 18 6 1 0 19 6 2 0 20 6 1 0 20 5 1 0 21 5 2 0 22 21 1 0 23 1 2 0 24 23 1 0 24 21 1 0 25 4 2 0 25 2 1 0 26 4 1 0 26 3 2 0 27 3 1 0 27 2 2 0 28 3 1 0 29 4 1 0 30 7 1 0 31 7 1 0 32 9 1 0 33 10 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 20 1 0 38 22 1 0 39 22 1 0 40 22 1 0 41 25 1 0 42 26 1 0 43 27 1 0 M END > (769) 6UH_5KML_A_901 > (769) -846394.0556426431 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 6.2226 1.8932 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 0.7046 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 0.2484 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 0.8485 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -0.9489 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -1.5135 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.9199 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.4786 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 0.2807 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 0.8729 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 0.3138 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -0.8777 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -1.4727 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -2.8297 0.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -3.0555 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -1.9505 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 -0.9394 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 0.4348 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 1.3988 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 2.6803 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 3.0500 -0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 2.1302 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 0.8197 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 2.0653 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 2.7413 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 1.7952 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 1.7622 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 -1.3905 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -2.4271 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -2.3838 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 1.7821 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.7675 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -3.5112 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -4.0345 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 1.1500 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 3.4566 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 2.4694 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 0.0941 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 9 4 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 8 1 0 31 10 1 0 32 11 1 0 33 14 1 0 34 15 1 0 35 19 1 0 36 20 1 0 37 22 1 0 38 23 1 0 M END > (770) 6UI_4USF_B_700 > (770) -610708.1627274933 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 4.1474 -1.1080 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 1.1004 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -2.3841 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 -1.0112 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -1.7462 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -0.4785 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 0.5318 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 0.2711 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 1.3897 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 1.7080 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -0.2544 -2.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 1.5032 1.4690 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 1.2355 2.5754 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 2.5902 0.9110 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -2.0066 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -1.3598 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -1.2849 1.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.4941 0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 -2.2056 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -1.0533 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 0.1884 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 1.2406 -0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 2.3171 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -0.0587 0.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 0.4313 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.5491 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.0128 -2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 1.9931 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -2.0453 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 -2.5358 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 -0.2725 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 1.5252 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 2.4638 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 -1.0168 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -2.9927 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -2.3970 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 -0.7120 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -0.3701 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -3.0786 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 2.0452 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 3.0440 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 2.7627 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.5329 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 1.2377 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 2.9829 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 7 6 1 0 8 7 2 0 8 4 1 0 9 8 1 0 12 9 1 0 13 9 1 0 14 9 1 0 15 5 1 0 15 4 2 0 16 4 1 0 17 16 1 0 17 3 1 0 18 3 2 0 19 3 1 0 20 19 1 0 20 1 2 0 21 20 1 0 22 21 2 0 22 2 1 0 23 2 1 0 24 2 2 0 24 1 1 0 25 21 1 0 25 10 2 0 26 25 1 0 26 11 2 0 27 11 1 0 28 27 2 0 28 10 1 0 29 1 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 10 1 0 34 11 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 23 1 0 41 23 1 0 42 23 1 0 43 26 1 0 44 27 1 0 45 28 1 0 M END > (771) 6UK_5KMN_A_901 > (771) -857880.0749293491 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 1.7067 2.3752 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.1314 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 0.0502 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -1.2098 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -1.3503 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -0.2557 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -0.3739 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 -0.3621 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.0846 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 0.1015 0.6249 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1474 0.0325 2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 1.3311 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 2.2784 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 3.3455 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 3.4847 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 2.5490 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 1.4838 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 -1.0887 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 -1.4069 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -0.6636 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 -1.3869 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 -0.7535 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -2.6294 -0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -3.1268 -0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -2.1943 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -2.2605 -0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 2.4149 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -2.2956 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 0.4452 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -1.3113 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.3465 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -0.2365 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -1.3370 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 0.4055 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 1.9104 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 1.2492 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 0.8787 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -0.0023 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -0.8784 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 2.1938 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 4.0688 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 4.3164 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 2.6494 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 0.7517 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 0.3013 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 -0.9256 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -2.4639 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -1.3899 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 0.1465 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 -3.1722 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -3.1091 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 9 2 1 0 10 3 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 10 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 21 1 0 22 20 1 0 23 19 1 0 24 23 1 0 25 24 2 0 25 18 1 0 26 25 1 0 26 4 1 0 27 1 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 17 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 22 1 0 49 22 1 0 50 23 1 0 51 26 1 0 M END > (772) 6VK_5KPK_A_500 > (772) -686240.1176122772 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.9841 -1.5194 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.1715 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 0.7977 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 -0.5259 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 0.1511 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 1.1399 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -0.8573 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -2.1773 0.3968 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 0.5039 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 1.6697 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 1.2468 -0.6951 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0418 0.5259 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3497 0.3074 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -0.1523 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 0.2719 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 -0.6188 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -0.8577 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3288 1.3238 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -1.4290 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 1.7749 -0.2299 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -2.5553 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 2.1830 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -0.0532 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 2.0315 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 2.4887 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 2.1451 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -0.4158 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 1.2548 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.9921 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -0.3378 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 0.7928 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -1.5478 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -0.0919 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -1.5759 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 0.8199 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 2.3113 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.4536 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -0.8857 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 1 1 0 5 2 1 0 6 5 2 0 6 3 1 0 7 4 1 0 8 2 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 2 0 15 11 1 0 16 15 1 0 17 16 1 0 17 12 1 0 12 18 1 1 19 17 1 0 20 3 1 0 21 1 1 0 22 6 1 0 23 7 1 0 24 10 1 0 25 10 1 0 11 26 1 6 27 13 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 15 1 0 32 16 1 0 33 16 1 0 17 34 1 1 35 18 1 0 36 18 1 0 37 18 1 0 38 19 1 0 M END > (773) 6WU_5KRM_A_601 > (773) -609519.2417366484 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -1.1960 -0.6766 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -0.7019 -0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8989 0.6992 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 1.1422 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 0.1357 0.5791 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0068 0.5474 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 1.8839 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 2.2827 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 1.3326 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 1.6641 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -0.0062 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -0.4066 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -1.8813 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -2.2306 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -1.2737 0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1238 -1.6535 0.4417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6553 -3.0435 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -2.8912 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -1.3784 0.3587 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6896 -1.0212 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 0.1532 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 0.5740 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 1.7069 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 2.4583 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 2.0510 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 0.9163 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 0.0332 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -0.3616 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -1.6546 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 0.6991 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.4199 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 2.1078 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 1.2899 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 0.0882 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 2.6465 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 3.3323 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 2.6213 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 -0.7405 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -2.4274 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -2.1955 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -2.1389 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -3.2634 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -1.2645 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -1.5505 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -3.8070 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.3203 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 -3.4341 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -3.2843 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -1.1379 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.3850 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -0.0065 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7081 2.0092 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5460 3.3482 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 2.6255 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 0.6236 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 5 1 0 16 15 1 0 16 2 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 2 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 5 34 1 1 35 7 1 0 36 8 1 0 37 10 1 0 38 11 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 15 43 1 6 16 44 1 1 45 17 1 0 46 17 1 0 47 18 1 0 48 18 1 0 19 49 1 1 50 20 1 0 51 22 1 0 52 23 1 0 53 24 1 0 54 25 1 0 55 26 1 0 M END > (774) 6WV_5U2B_C_601 > (774) -666900.2277466209 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 2.8145 1.9456 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 0.8312 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -0.4762 -0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -1.2435 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 -0.8590 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -2.6072 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -0.8054 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.3767 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 1.6185 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 2.4268 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.7790 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 0.5310 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -0.4754 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -0.4470 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 0.7025 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 0.6644 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -0.5039 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -1.6477 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 -1.6233 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 2.9178 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 1.9645 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 0.8853 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 0.9239 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -3.1927 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -3.1215 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -2.5110 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -1.6726 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -1.0603 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 3.4001 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.3626 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 1.6068 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 1.5608 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -0.5246 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -2.5657 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -2.5196 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 3 1 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 6 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 10 1 0 30 13 1 0 31 15 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 M END > (775) 6XB_5KTU_A_1201 > (775) -525818.2480058866 $$$$ RDKit 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -1.0290 -2.4674 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -2.5784 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -2.7150 1.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -2.7497 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 -2.6519 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -2.5110 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.2342 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -2.3622 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -2.5296 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.2946 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.8280 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 2.7997 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 2.5652 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 0.6347 -0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 2.5235 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 1.2395 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 1.0318 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 2.0946 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 3.3772 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 3.5954 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 2.7371 -0.1478 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 0.4028 -0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 1.3520 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 0.8068 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 -0.4412 -0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -0.7012 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 -1.9823 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -2.8594 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -2.6880 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -2.4291 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -2.3203 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 -2.6220 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.1963 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 3.7761 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 0.4262 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 0.0453 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 4.2049 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 4.5796 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -1.9365 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -2.7749 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 7 2 0 10 1 1 0 12 11 1 0 13 12 2 0 14 11 2 0 16 15 2 0 17 16 1 0 18 17 2 0 18 11 1 0 19 18 1 0 20 19 2 0 20 15 1 0 21 15 1 0 22 14 1 0 23 22 1 0 23 13 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 22 1 0 27 26 1 0 27 7 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 12 1 0 35 16 1 0 36 17 1 0 37 19 1 0 38 20 1 0 39 27 1 0 40 27 1 0 M END > (776) 6XE_3ZBX_A_2345 > (776) -752445.5521177998 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 3.0912 0.4240 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -0.2197 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -2.9657 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 0.3830 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 -4.1468 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 2.8831 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5149 3.2181 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 3.9515 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 3.4498 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.6464 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 0.6634 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 0.9441 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -0.0575 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -1.3725 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.6389 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 0.2506 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 1.4386 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -0.5493 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1979 -0.2551 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -2.0801 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -0.9259 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -0.6977 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -2.9306 -0.3901 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 1.0950 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 1.4798 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -1.0117 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 1.3590 0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8402 0.1559 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -2.0543 -0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 3.5410 -0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 -2.8459 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 0.3716 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 1.2391 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -4.8241 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -3.8234 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -4.6714 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 3.3542 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 2.3016 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 3.8410 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 3.6976 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 5.0396 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 4.4455 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 2.8064 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 1.4425 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 1.9682 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -2.1895 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 2.3263 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 -1.5374 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8413 0.5665 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3765 -0.4812 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4295 -1.1396 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -2.4475 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -2.7601 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -1.1090 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -0.8757 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.9969 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 3 1 0 7 6 1 0 8 7 1 0 9 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 16 1 0 18 16 2 0 21 4 1 0 22 20 1 0 22 2 1 0 22 1 2 0 23 15 1 0 24 2 2 0 25 24 1 0 25 6 1 0 25 1 1 0 26 10 1 0 26 2 1 0 27 17 2 0 28 27 1 0 28 19 1 0 28 18 1 0 29 21 1 0 29 20 1 0 29 3 1 0 30 9 1 0 30 8 1 0 31 3 2 0 32 4 1 0 33 4 1 0 34 5 1 0 35 5 1 0 36 5 1 0 6 37 1 1 38 7 1 0 39 7 1 0 40 8 1 0 41 8 1 0 42 9 1 0 43 9 1 0 44 11 1 0 45 12 1 0 46 14 1 0 47 17 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 20 1 0 53 20 1 0 54 21 1 0 55 21 1 0 56 26 1 0 M END > (777) 6XH_5KTX_A_1201 > (777) -899321.443638537 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 5.5922 -0.7765 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -1.1889 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -2.4095 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -0.3660 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 1.9961 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 3.1521 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -1.6354 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.2428 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 0.4173 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -2.3611 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -2.1423 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -0.9796 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 4.1119 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 -2.7946 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.9608 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -0.7641 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 0.8691 -0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 2.0874 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -2.3700 0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -0.3426 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -1.7193 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 0.1067 -0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 1.7425 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.6999 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 3.2764 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 0.1868 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -1.5128 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -0.7000 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -3.0689 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 3.4232 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 2.8761 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 4.0083 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 0.2988 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 -3.1451 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 -0.8838 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 4.3393 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 4.9044 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 -3.7434 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -0.1428 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 0.9485 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -3.3648 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 2.0305 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 2.5225 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 2.9370 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 3.4871 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 1 0 8 7 1 0 9 8 2 0 10 7 2 0 12 11 1 0 14 3 1 0 15 14 2 0 16 15 1 0 16 4 2 0 17 5 1 0 17 4 1 0 18 5 2 0 19 15 1 0 19 7 1 0 20 9 1 0 21 20 1 0 21 11 2 0 21 10 1 0 22 20 1 0 22 12 2 0 23 9 1 0 24 23 1 0 24 13 1 0 25 24 1 0 25 13 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 3 1 0 30 6 1 0 31 6 1 0 32 6 1 0 33 8 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 16 1 0 40 17 1 0 41 19 1 0 42 23 1 0 43 24 1 0 44 25 1 0 45 25 1 0 M END > (778) 6XT_5KWH_B_417 > (778) -691800.5340993052 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 3.9561 1.1221 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 0.4568 -0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.9214 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 1.9933 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 0.5946 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 1.8508 -0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -0.0956 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -1.2694 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -1.5703 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -0.3427 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -0.5038 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 -0.2230 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 -1.3051 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 1.0464 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -0.7991 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -0.9718 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 -0.4462 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 -0.3540 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 -0.8102 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 0.1031 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6427 0.4710 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7402 0.3794 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 -0.0821 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 1.9130 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 1.4610 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 1.3064 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 3.0133 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -2.0983 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 -1.0802 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 -1.8743 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -2.3841 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5670 1.7827 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 1.4715 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 0.7879 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -1.5702 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -2.0276 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -0.4356 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -0.1639 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -1.8219 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 0.1763 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4830 0.8340 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6558 0.6715 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 -0.1518 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 2 1 0 6 5 1 0 6 4 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 3 2 0 11 10 1 0 11 5 2 0 12 7 1 0 13 12 2 0 14 12 1 0 15 2 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 15 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 17 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 4 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 14 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 19 1 0 39 19 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 23 1 0 M END > (779) 6ZM_5L0B_A_911 > (779) -623073.5129767795 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 1.1082 -0.2221 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -0.5814 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 0.7865 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 0.2655 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 0.3209 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 -0.9546 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 -1.0944 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.5362 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 0.4848 -1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.8519 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 0.1060 -1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.1936 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -2.3034 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 -2.0831 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -0.7051 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 0.3696 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 2.1927 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 1.9881 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 1.1941 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.7213 1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -1.0352 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 1.6866 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 3.1335 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 1.2002 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 1.5422 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8674 -1.5327 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -1.8239 0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -2.5695 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -1.2176 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -1.3012 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -3.2712 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -2.2747 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 -2.1445 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -2.8525 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -0.4939 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -0.6823 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 1.3507 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3573 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 2.8104 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 2.6977 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 2.9563 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 1.4199 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 3.2477 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.5122 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 3.7363 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 2.2324 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 1.3016 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 2.2841 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3572 1.9841 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6328 -1.0011 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1126 -1.4655 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8694 -2.5782 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 6 5 2 0 7 4 1 0 8 7 2 0 8 2 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 10 1 0 18 17 1 0 19 18 1 0 19 1 1 0 20 1 2 0 21 2 1 0 21 1 1 0 22 19 2 0 22 3 1 0 23 22 1 0 24 4 2 0 24 3 1 0 25 5 1 0 26 6 1 0 27 6 1 0 27 7 1 0 28 8 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 23 1 0 44 23 1 0 45 23 1 0 46 24 1 0 47 25 1 0 48 25 1 0 49 25 1 0 50 26 1 0 51 26 1 0 52 26 1 0 M END > (780) 6ZY_5L2M_A_602 > (780) -759242.6293645395 $$$$ RDKit 3D 63 67 0 0 0 0 0 0 0 0999 V2000 3.4845 -1.6269 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 0.5519 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 2.3553 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.6472 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 2.4712 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 2.3500 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.2802 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -1.2657 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -2.3796 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -1.6061 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -3.9116 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -1.1890 1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 -0.1600 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 -1.4291 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 1.8060 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 0.3875 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 0.0154 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 0.1758 -3.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -2.5424 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -1.9828 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.2072 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 0.3705 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.8179 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 0.0396 0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 3.5213 0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 3.5048 1.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 2.6878 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -2.6982 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -1.6198 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 0.4887 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -0.4531 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -2.1559 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 1.6000 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 1.9088 -1.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -0.7298 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -2.6976 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -1.3298 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -4.5942 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -4.1023 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -4.0698 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 0.6148 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.5741 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -0.9594 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 -2.1272 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 2.0829 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 2.5186 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 0.3289 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -0.3000 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 0.6679 -4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 -1.0134 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -0.0346 -3.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -0.5349 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -0.1666 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 2.3702 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -0.8021 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 4.2716 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -3.2492 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 1.0178 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 1.2021 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 -2.6666 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -2.9046 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 2.3057 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 1.7264 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 10 8 2 0 10 7 1 0 13 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 11 1 0 19 7 1 0 19 1 1 0 20 1 2 0 21 2 1 0 21 1 1 0 22 21 2 0 22 4 1 0 23 3 1 0 23 2 2 0 24 2 1 0 25 5 1 0 26 25 1 0 26 3 2 0 27 6 2 0 28 9 1 0 28 7 2 0 29 12 1 0 29 9 2 0 29 8 1 0 30 13 1 0 31 30 1 0 31 14 1 0 32 14 1 0 32 12 1 0 33 18 1 0 34 33 1 0 34 15 1 0 34 6 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 16 1 0 48 16 1 0 49 17 1 0 50 17 1 0 51 18 1 0 52 18 1 0 53 22 1 0 54 23 1 0 55 24 1 0 56 25 1 0 57 28 1 0 58 30 1 0 59 30 1 0 60 32 1 0 61 32 1 0 62 33 1 0 63 33 1 0 M END > (781) 70K_5LNY_A_301 > (781) -970039.7909703744 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 2.9390 -0.8587 2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -2.1334 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.3838 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -1.2687 -0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 0.5838 0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 3.3141 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -1.0834 -0.9294 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9515 -1.8602 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.1222 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.8484 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -2.2859 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 -3.0380 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 1.4297 -1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.3660 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 -0.0819 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 0.1629 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 1.0105 -1.2284 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8273 2.1819 -0.6601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 3.2891 0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 2.1939 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.1380 -0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 1.1820 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 2.2802 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 0.0659 -0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -0.6550 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -2.9283 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -3.3753 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 4.2064 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -0.7392 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -1.7708 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -2.9175 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -1.1464 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -2.7544 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -1.4309 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -3.0023 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.7159 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -3.4982 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -3.7902 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 1.8148 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 0.5787 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.2032 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -1.5698 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 1.1528 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 0.6108 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 2.9349 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 2.3119 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 8 7 1 0 8 4 1 0 9 5 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 10 1 0 14 3 2 0 15 14 1 0 16 15 2 0 16 1 1 0 17 15 1 0 17 13 1 0 18 17 1 0 19 6 2 0 20 19 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 6 1 0 24 22 1 0 24 9 1 0 24 7 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 6 1 0 7 29 1 6 30 8 1 0 31 8 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 13 1 0 42 14 1 0 43 16 1 0 17 44 1 6 45 18 1 0 46 23 1 0 M END > (782) 70P_5SVF_A_502 > (782) -671074.3933305963 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.7394 2.5886 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 1.4520 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 0.2866 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 0.4624 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.9907 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -2.0734 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -1.8932 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -0.6220 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -0.4325 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 0.6448 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 0.8217 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.0763 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 0.1749 -0.0463 S 0 0 0 0 0 6 0 0 0 0 0 0 4.6228 -1.0640 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 0.9279 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 1.1747 1.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -1.1483 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 -1.3285 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 1.2013 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 1.4598 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -1.1269 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -3.0642 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -2.7427 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 1.3301 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 1.6347 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 0.7467 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 2.0842 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -1.8292 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -2.1553 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 4 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 13 2 0 16 13 1 0 17 12 1 0 18 17 2 0 18 9 1 0 19 2 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 10 1 0 25 11 1 0 26 16 1 0 27 16 1 0 28 17 1 0 29 18 1 0 M END > (783) 72G_5SZ2_A_307 > (783) -741227.5781173133 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.2414 0.6243 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 0.8632 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 1.9498 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 3.0419 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -1.4477 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 0.0457 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -0.0834 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.9739 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -1.9432 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -1.1001 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -1.5441 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -2.2072 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -0.0113 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 0.4907 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 2.0764 -0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 3.4054 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 3.8647 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 2.6948 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.9539 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.2629 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -1.3057 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -2.7622 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -1.1938 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5427 -1.5465 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -2.3351 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -1.6421 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -3.2099 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 1.2734 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 6 1 1 0 8 6 1 0 9 5 1 0 10 7 2 0 11 10 1 0 11 8 2 0 12 9 1 0 12 5 1 0 13 5 1 0 13 2 2 0 13 1 1 0 14 7 1 0 14 6 2 0 15 3 2 0 15 2 1 0 16 4 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 12 1 0 28 14 1 0 M END > (784) 72N_5LQJ_A_302 > (784) -395181.4603794876 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 0.6893 -3.2727 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -1.6614 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 0.0677 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -1.6735 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.0333 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.5783 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8191 -1.4391 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1676 3.3581 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 0.1972 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 1.9257 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 2.8406 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 1.1145 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7646 2.4452 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -1.6110 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 2.0407 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 0.1584 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -0.7364 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -0.4302 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -0.1115 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -2.0974 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -1.2191 0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -0.3644 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -2.0169 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 0.9595 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -2.5198 -0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 1.8431 0.3784 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -0.9701 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -2.6606 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 0.2983 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 0.8336 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -2.3944 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -1.9797 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.0007 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -0.7097 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4487 -1.7160 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -2.2017 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9038 -1.3933 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 3.7127 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 4.0943 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2246 3.2616 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4552 -0.8256 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 2.2794 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 3.8746 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1193 0.7877 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 3.1615 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 0.5130 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -3.4978 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 3 1 0 9 6 2 0 10 6 1 0 11 10 2 0 12 9 1 0 13 12 2 0 13 11 1 0 15 8 1 0 17 16 1 0 18 17 1 0 18 14 2 0 19 7 1 0 19 16 2 0 20 14 1 0 20 1 2 0 21 20 1 0 21 3 1 0 21 2 1 0 22 6 1 0 22 5 1 0 22 4 1 0 23 17 2 0 24 15 2 0 24 19 1 0 25 23 1 0 25 14 1 0 26 15 1 0 26 16 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 7 1 0 36 7 1 0 37 7 1 0 38 8 1 0 39 8 1 0 40 8 1 0 41 9 1 0 42 10 1 0 43 11 1 0 44 12 1 0 45 13 1 0 46 18 1 0 47 25 1 0 M END > (785) 731_5LR6_C_502 > (785) -931642.678832709 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.0861 2.7968 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.6375 0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6841 0.5086 -0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0325 0.8233 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 1.2246 -0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4834 2.2260 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 -0.1329 0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9641 -1.1228 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -0.7979 0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1743 -1.9736 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -1.9105 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -0.5824 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 0.1718 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.6632 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -1.8799 -0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.8210 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -0.2452 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -1.1452 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.7433 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 0.5534 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.4505 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 1.0568 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 3.4392 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 1.8138 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 0.3725 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 1.7393 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.0925 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 1.8675 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 0.0227 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 -0.6622 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 -2.9048 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 -1.9948 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 -1.0166 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -2.6117 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -2.1498 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 -1.4416 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 0.8642 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7377 2.4604 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 1.7445 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 3 1 0 10 9 1 0 11 10 1 0 12 7 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 1 1 0 2 24 1 1 3 25 1 6 26 4 1 0 5 27 1 6 28 6 1 0 7 29 1 1 9 30 1 1 31 10 1 0 32 10 1 0 33 11 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 22 1 0 M END > (786) 73E_5LRC_A_902 > (786) -680746.1727863378 $$$$ RDKit 3D 53 59 0 0 0 0 0 0 0 0999 V2000 2.8875 0.1353 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 3.2199 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 2.6301 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 1.2710 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 1.1121 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 0.1638 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -0.0225 -2.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -3.0110 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -3.6614 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -3.9713 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -1.0212 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -1.0524 -2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 2.3055 -1.7098 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.1818 0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 0.4685 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -2.3865 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -1.4101 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -1.7422 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.5626 1.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7698 -0.0056 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.4970 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.7787 2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 2.5841 2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 2.1164 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.8289 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 0.4631 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 -0.0934 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 0.7052 1.5207 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 0.2859 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -0.2134 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 -0.6967 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 -0.6784 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9498 -0.1890 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 0.2984 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2957 -0.1979 0.0504 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 4.2368 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 3.0976 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 -3.2535 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -4.4265 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -4.9699 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.9150 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -1.9662 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 2.4927 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1496 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -2.1759 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.8046 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 2.1462 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 3.5854 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 2.7467 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -0.2743 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -1.0711 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 -1.0397 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6095 0.6680 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 4 1 1 0 5 4 2 0 6 1 1 0 7 5 1 0 10 9 1 0 10 8 2 0 11 1 2 0 12 11 1 0 12 7 2 0 13 5 1 0 13 2 1 0 14 6 1 0 15 6 2 0 16 9 2 0 17 16 1 0 18 17 2 0 18 8 1 0 19 18 1 0 19 14 1 0 20 17 1 0 21 20 2 0 21 19 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 26 1 0 28 26 2 0 29 28 1 0 30 29 2 0 30 27 1 0 31 30 1 0 32 31 2 0 33 32 1 0 34 33 2 0 34 29 1 0 35 33 1 0 36 2 1 0 37 3 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 11 1 0 42 12 1 0 43 13 1 0 44 14 1 0 45 16 1 0 19 46 1 1 47 22 1 0 48 23 1 0 49 24 1 0 50 27 1 0 51 31 1 0 52 32 1 0 53 34 1 0 M END > (787) 73J_5LR7_A_4000 > (787) -958697.4031616137 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -0.8850 -0.7173 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.2205 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.4346 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 2.8350 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -1.0256 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -2.0504 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 -2.2686 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 -1.3572 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -0.8865 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -1.0951 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -0.4143 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 0.4789 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 0.6937 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 0.7399 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 1.5763 0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 0.5646 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 -0.5538 1.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 0.0075 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 0.7848 1.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 -0.3114 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 2.5296 -0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 3.3803 -0.6887 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 -0.5959 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -0.6493 -0.2693 S 0 0 0 0 0 6 0 0 0 0 0 0 6.2397 -0.4755 -1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 -1.8733 0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -1.6905 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 3.3017 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -2.5783 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -3.0017 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 -1.1568 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -1.4039 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -1.7860 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.9825 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 1.3991 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 0.6411 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6573 0.6786 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 1.6601 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 1.5604 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -0.9969 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7894 0.1018 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 15 4 1 0 15 3 1 0 16 15 1 0 17 16 2 0 17 1 1 0 18 13 2 0 18 9 1 0 18 2 1 0 19 16 1 0 20 5 1 0 20 19 1 0 21 3 2 0 22 21 1 0 22 4 2 0 23 8 1 0 23 5 1 0 24 11 1 0 24 14 1 0 25 24 2 0 26 24 2 0 27 1 1 0 28 4 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 19 1 0 40 20 1 0 41 20 1 0 M END > (788) 73K_5WUK_A_502 > (788) -975953.0608947481 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 -4.8432 0.9945 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -0.1262 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 -0.0095 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -2.1463 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -1.5013 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 3.5558 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 1.6125 2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 -2.0777 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -1.5877 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -2.7417 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 2.3128 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 2.1791 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 1.2442 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -1.2410 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 0.9299 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -3.0807 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -2.3026 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -1.1106 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -0.7927 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -2.6750 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -0.3487 -0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 0.9845 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 2.0187 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.1047 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 2.4459 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 1.4972 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.3498 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 3.3783 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -3.9627 0.9977 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -1.8831 0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -3.1784 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 3.4765 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 3.9953 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 4.2295 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1276 2.2601 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 0.6232 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 1.5391 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8481 -1.6767 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -3.1616 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 -1.7964 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -3.3434 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 2.9882 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 2.7429 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 1.7587 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 1.0258 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -3.9561 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 0.0788 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -0.6273 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 1.0026 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 1.7427 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 2.9949 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 1.1372 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 2.8576 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.5305 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 1.8597 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 2.2941 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 0.5835 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 -4.2272 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 -4.6811 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 4 2 0 5 2 1 0 8 5 1 0 10 9 2 0 11 1 1 0 12 11 1 0 12 7 1 0 12 6 1 0 13 12 1 0 13 3 1 0 14 9 1 0 14 4 1 0 14 3 1 0 15 1 2 0 16 10 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 9 1 0 20 17 1 0 21 18 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 27 22 1 0 28 25 2 0 29 20 1 0 30 20 2 0 31 4 1 0 32 6 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 7 1 0 37 7 1 0 38 8 1 0 39 8 1 0 40 8 1 0 41 10 1 0 42 11 1 0 43 11 1 0 44 13 1 0 45 13 1 0 46 16 1 0 47 19 1 0 48 21 1 0 49 22 1 0 50 23 1 0 51 23 1 0 52 24 1 0 53 24 1 0 54 26 1 0 55 26 1 0 56 27 1 0 57 27 1 0 58 29 1 0 59 29 1 0 M END > (789) 73Z_5LS1_A_4000 > (789) -830154.9789829756 $$$$ RDKit 3D 61 64 0 0 0 0 0 0 0 0999 V2000 -3.8237 -2.3079 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 0.0612 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 0.0113 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 1.2761 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 2.0274 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -3.1475 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -1.1148 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 1.7797 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 3.0750 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 3.5478 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -1.1405 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -1.0256 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 -1.8961 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 1.2894 -0.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 -1.2125 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.7702 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 1.4361 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 0.9839 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 3.3009 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 4.6495 0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 0.6584 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.7490 -0.6355 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2647 -1.1450 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -2.6305 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -3.4853 -0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5492 -3.0867 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -1.6036 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -4.8638 -0.5468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 1.6605 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 2.5950 0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -2.8902 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 -2.9428 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 3.0244 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 -3.7373 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -2.8724 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -3.7716 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 -0.2076 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 -1.7207 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.8392 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 3.6843 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 4.5397 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.6095 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -1.6630 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -0.0022 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 5.0215 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 5.2755 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 1.0403 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -0.9349 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -0.9249 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.5507 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -2.9059 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -2.8439 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -3.3244 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -3.6888 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -3.3022 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.3292 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -1.3931 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -5.0719 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 1.0640 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 1.4569 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 2.7144 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 9 8 2 0 10 9 1 0 11 3 1 0 11 1 1 0 12 2 1 0 13 12 1 0 13 7 1 0 13 6 1 0 13 1 1 0 14 8 1 0 14 5 1 0 14 2 1 0 15 11 2 0 16 10 2 0 17 16 1 0 18 17 2 0 18 8 1 0 19 16 1 0 20 19 1 0 21 17 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 27 22 1 0 28 25 1 0 29 4 1 0 30 19 2 0 31 1 1 0 32 1 1 0 33 5 1 0 34 6 1 0 35 6 1 0 36 6 1 0 37 7 1 0 38 7 1 0 39 7 1 0 40 9 1 0 41 10 1 0 42 12 1 0 43 12 1 0 44 18 1 0 45 20 1 0 46 20 1 0 47 21 1 0 22 48 1 6 49 23 1 0 50 23 1 0 51 24 1 0 52 24 1 0 25 53 1 1 54 26 1 0 55 26 1 0 56 27 1 0 57 27 1 0 58 28 1 0 59 29 1 0 60 29 1 0 61 29 1 0 M END > (790) 74E_5T21_A_4000 > (790) -830912.6457250776 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -6.1648 -1.6037 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3978 -1.3214 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 -1.0692 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 2.1132 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -2.0808 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 -0.7112 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 0.0350 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 0.7904 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 0.2943 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 1.6212 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 0.3582 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 0.4684 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 2.4132 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 -1.9648 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 1.2171 0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -2.6532 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -0.8037 0.7331 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 -0.5093 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -0.2560 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -0.5787 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 1.6808 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 0.9186 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 2.5124 -0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -1.7570 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -0.0978 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.8743 0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 2.0713 -0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 -2.2381 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 -1.7375 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -1.2851 -3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 2.8535 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -2.6355 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 3.0228 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 2.7731 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -1.7294 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -2.3340 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -2.7282 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -3.6365 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -0.3096 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 0.1659 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 0.3109 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 1.5629 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 1.8021 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 2.9727 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 1.3974 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 6 5 2 0 8 4 2 0 9 6 1 0 10 9 1 0 11 8 1 0 15 12 2 0 15 11 1 0 16 5 1 0 17 14 1 0 17 12 1 0 18 2 1 0 18 7 2 0 19 7 1 0 19 3 2 0 20 6 1 0 21 13 1 0 22 21 1 0 22 13 1 0 22 12 1 0 22 7 1 0 23 10 2 0 23 4 1 0 24 20 2 0 24 16 1 0 25 9 2 0 25 8 1 0 26 17 1 0 26 11 2 0 27 10 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 14 1 0 37 14 1 0 38 16 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 21 1 0 44 27 1 0 45 27 1 0 M END > (791) 74O_5T2B_A_1101 > (791) -736485.42141472 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 2.0509 -1.7312 0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -2.7974 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.7535 -0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -2.9915 -0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.9741 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -0.7960 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -0.7216 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 0.3375 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 0.0273 0.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.5987 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -1.8319 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 0.3539 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 0.6922 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -0.1360 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -1.0991 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 -0.7304 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 0.6064 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2734 1.5741 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 1.2237 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 2.3218 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 2.8738 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 2.0638 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 2.3873 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 2.3507 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 0.9864 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 0.6617 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -4.6402 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -3.7222 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -2.4831 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -0.6206 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 1.1222 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.0704 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -2.1484 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6913 -1.4860 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2954 0.9257 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 1.8975 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 2.9630 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 2.9318 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 3.4482 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 2.8238 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 2.0777 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 3.3735 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 1.6549 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 3.1237 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4922 2.5626 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 0.9750 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 0.2205 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -0.3233 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 1.3963 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 5 1 0 12 8 1 0 13 12 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 18 1 0 22 13 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 13 1 0 26 25 1 0 27 3 1 0 28 3 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 20 1 0 37 20 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 26 1 0 M END > (792) 75X_4CFV_A_1299 > (792) -729760.6594698693 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -1.2424 2.3847 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 1.6142 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -1.2763 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -2.4304 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -0.1292 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 1.7822 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 0.3727 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.4442 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 0.2310 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 -0.6611 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.2687 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 2.2284 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -0.3486 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -1.9671 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.2355 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 2.6427 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -2.1601 -0.1443 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 3.4621 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 2.0438 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -1.2317 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -3.4316 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 1.3064 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.6086 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 1.7693 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 3.1615 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -2.6634 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -2.2247 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 2 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 9 2 0 13 7 1 0 14 10 1 0 15 10 2 0 16 12 1 0 16 6 1 0 17 8 1 0 17 4 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 11 1 0 23 11 1 0 24 12 1 0 25 12 1 0 26 14 1 0 27 14 1 0 M END > (793) 774_5T8P_B_703 > (793) -704086.1806808104 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 1.5588 -2.1921 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -2.4943 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.2378 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -1.0090 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -0.3812 0.7501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 0.8909 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 1.9930 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 -0.4377 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.7380 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 1.8314 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 2.6792 -0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 2.2020 -0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 1.0186 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.2084 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -0.7632 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.5231 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -1.3236 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.3492 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 0.4110 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.7880 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -3.1036 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.4673 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -3.2076 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -2.9361 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 0.7757 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.1375 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 1.8712 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 2.9794 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -0.3899 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.3692 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 3.5789 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.9105 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -2.2731 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -1.9210 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 -0.1848 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 1.1739 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 2 1 0 24 2 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 11 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 19 1 0 M END > (794) 77X_5TB6_A_1201 > (794) -515748.10405155167 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.9043 -1.1299 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -0.4816 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 0.8626 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 0.5856 -1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6162 1.5007 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 2.1732 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 2.9977 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 3.1523 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 2.4831 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 1.6634 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 -0.6880 -0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -1.6016 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -2.5741 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -1.2083 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -1.9592 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -1.6194 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.9328 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -0.3798 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -1.4953 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 1.7117 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 0.9107 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 0.4308 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 2.0471 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 3.5142 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 3.7884 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 2.5967 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 1.1357 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -3.0186 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -0.9354 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -2.5071 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -0.1574 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -1.6666 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 0.5272 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -0.1562 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -2.3220 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -1.1697 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 4 1 0 11 2 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 15 1 0 20 3 1 0 21 3 1 0 4 22 1 6 23 6 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 17 1 0 33 18 1 0 34 18 1 0 35 19 1 0 36 19 1 0 M END > (795) 78C_3ZMH_A_402 > (795) -541461.743066786 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -1.4620 -2.4120 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -1.4266 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -1.4851 1.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -0.2470 -0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8581 0.6634 0.9979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 0.4868 -1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2568 1.6662 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 0.9062 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 0.1668 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -1.0248 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -1.4604 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -0.7344 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.4507 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 0.8948 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 2.0136 0.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.0142 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -0.6326 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 0.9767 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 0.1753 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -3.1247 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -0.2327 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 1.3105 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 2.3049 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 2.2428 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -1.5924 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -2.3821 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -1.1114 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 1.0162 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 2.7194 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 2.8211 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 1 0 16 8 2 0 4 17 1 6 18 5 1 0 19 5 1 0 20 1 1 0 6 21 1 6 22 7 1 0 23 7 1 0 24 7 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 15 1 0 30 16 1 0 M END > (796) 78U_5T6M_B_402 > (796) -455696.08979281463 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.3355 -4.5467 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -3.0804 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -2.7102 -0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -1.4154 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -0.7619 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 0.5278 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 0.7557 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.4733 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -2.1708 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -0.8149 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 1.6354 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3272 1.1469 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 2.5292 -1.0901 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.3571 1.0454 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.2463 0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 0.3092 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 1.4377 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 1.5189 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 0.4614 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -0.5905 -0.5033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -0.6707 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 0.4845 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 1.0231 -1.2689 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -0.7290 -0.0283 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 1.2280 0.8629 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -4.8110 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -5.0870 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -4.8336 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 -2.5455 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0034 1.9982 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3781 0.6344 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5919 0.4532 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 1.1254 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 2.2372 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 2.3705 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.5327 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 2 1 0 10 9 2 0 10 8 1 0 11 6 1 0 12 11 1 0 13 11 1 0 14 11 1 0 15 10 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 1 0 24 22 1 0 25 22 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 9 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 15 1 0 34 17 1 0 35 18 1 0 36 21 1 0 M END > (797) 78Z_5TBO_A_1001 > (797) -858925.1856345814 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -7.4252 -0.8740 1.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 -0.5375 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -0.1186 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 -0.6267 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -0.2168 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.6866 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 1.1776 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 2.0515 -2.2988 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 0.8012 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -0.8062 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.1540 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -0.9276 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -2.4043 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -2.5934 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -2.6293 -1.7137 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -3.7777 0.0398 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.3381 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -1.3882 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0119 -1.0519 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 1.0284 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 1.8721 0.3826 S 0 0 0 0 0 6 0 0 0 0 0 0 3.8415 2.0684 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 3.1676 0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 1.0108 0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 1.8014 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 1.2232 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -1.3390 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 0.9959 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 1.2034 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -2.7601 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.9666 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -1.6809 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -0.4354 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 2.5370 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 1.0865 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 2.7037 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 2.8629 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 1.8341 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 9 3 1 0 10 5 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 12 1 0 18 17 1 0 18 14 1 0 19 18 1 0 20 17 2 0 21 20 1 0 22 21 1 0 23 21 2 0 24 21 2 0 25 20 1 0 26 25 2 0 26 11 1 0 27 4 1 0 28 6 1 0 29 9 1 0 30 13 1 0 31 13 1 0 18 32 1 1 33 19 1 0 34 22 1 0 35 22 1 0 36 22 1 0 37 25 1 0 38 26 1 0 M END > (798) 79A_5TBM_A_401 > (798) -1072622.9443739178 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.7405 -2.0211 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 1.6074 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 1.1257 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5532 -0.9635 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3155 -0.0072 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -0.4701 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.4926 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -0.0279 -0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0446 -1.2352 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7453 -0.1522 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 0.9733 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 0.9939 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 -0.0785 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -1.1949 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -0.0461 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 0.4177 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 0.4342 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 0.2021 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 1.9339 -1.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 -2.9829 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 2.1149 0.7415 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -1.5353 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -2.5640 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 1.9737 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -1.4523 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.8112 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -0.8383 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -0.1659 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 -2.1154 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 -0.1808 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5776 1.8358 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -2.0473 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 0.7570 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 0.7877 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 0.2528 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -2.5458 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 8 4 1 0 8 3 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 13 1 0 15 7 2 0 16 15 1 0 17 16 2 0 17 5 1 0 18 4 1 0 18 3 1 0 19 2 3 0 20 1 1 0 21 12 1 0 22 1 1 0 23 1 1 0 3 24 1 1 4 25 1 6 26 6 1 0 27 7 1 0 8 28 1 6 29 9 1 0 30 10 1 0 31 11 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 20 1 0 M END > (799) 79V_5TCJ_D_504 > (799) -591124.9972439999 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 3.0774 3.2527 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 1.9362 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 3.2401 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -0.7946 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -2.1112 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 -2.6247 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4724 -1.8122 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2967 -0.5090 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -0.0023 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.0736 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -0.3300 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -1.1880 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.6126 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 0.7701 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -0.6215 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -1.2590 0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.3035 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.9591 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 2.2904 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.6261 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 3.1272 -0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 4.4820 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -0.8441 0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -0.6149 -1.0216 S 0 0 0 0 0 6 0 0 0 0 0 0 3.3711 0.2734 -1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 -0.2290 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -2.2334 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 -2.3088 -0.2343 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -2.0133 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 -2.0001 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -2.3765 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 3.5436 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 3.5246 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 1.3840 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 3.5313 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 3.5089 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -2.7277 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 -3.6375 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 0.0921 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.0056 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.2587 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 2.6805 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 2.7810 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 4.6680 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 5.1874 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 4.6216 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -2.0565 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 -2.9063 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -2.5939 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -2.9482 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -1.9917 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -2.7382 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -1.0069 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -1.6124 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 12 2 0 16 15 1 0 17 16 1 0 17 4 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 11 1 0 24 23 1 0 25 24 2 0 26 24 2 0 27 24 1 0 28 7 1 0 29 23 1 0 30 29 1 0 31 30 1 0 32 1 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 3 1 0 37 5 1 0 38 6 1 0 39 8 1 0 40 9 1 0 41 12 1 0 42 13 1 0 43 21 1 0 44 22 1 0 45 22 1 0 46 22 1 0 47 27 1 0 48 27 1 0 49 27 1 0 50 29 1 0 51 29 1 0 52 30 1 0 53 30 1 0 54 31 1 0 M END > (800) 79Z_3FQL_A_571 > (800) -1152653.361603956 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 2.9216 -3.2394 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -1.9346 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -3.2501 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 0.7940 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 2.1107 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 2.6244 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 1.8118 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 0.5083 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 0.0015 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -1.0724 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.3313 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 1.1888 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -1.6119 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.7699 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 0.6218 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 1.2588 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 0.3030 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -0.9594 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -2.2911 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 -2.6269 0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -3.1280 -0.7295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -4.4835 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 0.8457 0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 0.6135 -1.0210 S 0 0 0 0 0 6 0 0 0 0 0 0 5.4735 0.2269 -0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -0.2752 -1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 2.2307 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7230 2.3085 -0.2338 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 2.0169 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 2.0045 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 2.3769 0.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -3.5319 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -3.5085 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -1.3820 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -3.5405 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -3.5210 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 2.7274 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 3.6373 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -0.0929 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 -1.0066 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 2.2595 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -2.6798 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -2.7817 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -5.1877 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -4.6703 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -4.6243 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 2.9038 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 2.0514 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 2.5923 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 1.9978 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 2.9504 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 1.0127 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 2.7456 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 1.6110 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 12 2 0 16 15 1 0 17 16 1 0 17 4 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 11 1 0 24 23 1 0 25 24 2 0 26 24 2 0 27 24 1 0 28 7 1 0 29 23 1 0 30 29 1 0 31 30 1 0 32 1 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 3 1 0 37 5 1 0 38 6 1 0 39 8 1 0 40 9 1 0 41 12 1 0 42 13 1 0 43 21 1 0 44 22 1 0 45 22 1 0 46 22 1 0 47 27 1 0 48 27 1 0 49 27 1 0 50 29 1 0 51 29 1 0 52 30 1 0 53 30 1 0 54 31 1 0 M END > (801) 79Z_4TLR_A_602 > (801) -1152652.961763609 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.0739 0.9801 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 0.8579 0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 2.5170 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 0.5305 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -1.3682 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -1.7471 -1.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -1.3704 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -0.4656 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -0.7299 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.4574 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -2.1145 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 0.5358 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -0.0106 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 1.2471 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 1.2001 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 1.5624 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.3920 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 2.3814 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 3.2827 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 2.8308 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -2.1159 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -2.3783 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -1.0082 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -0.3686 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -0.8720 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -2.8919 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.7479 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -0.2199 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 2.0288 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 8 5 1 0 9 8 2 0 9 6 1 0 10 7 1 0 10 2 1 0 11 6 1 0 11 5 2 0 12 8 1 0 13 9 1 0 13 1 2 0 14 12 2 0 14 1 1 0 15 4 2 0 15 3 1 0 15 2 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 3 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 14 1 0 M END > (802) 7AN_5GI9_A_302 > (802) -408453.9194948914 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -0.5902 0.2758 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 -0.3686 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 0.2410 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 1.3931 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 1.9491 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 1.3673 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 0.2251 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -0.3465 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.6004 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2793 -2.8291 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 -3.7475 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 -2.7529 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -1.5933 -1.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -0.7603 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.9508 -2.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 0.4808 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 1.5675 -1.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 2.0473 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 2.7877 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 1.7300 -1.8624 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 2.0812 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 1.0682 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 1.4772 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 0.5603 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -0.8040 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 -1.7342 1.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 -1.2158 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -0.2921 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 1.2870 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 -0.3240 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 0.3102 3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.8723 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 2.8457 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 1.7980 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -0.2331 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -1.7615 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -2.5250 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -3.2813 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -4.4810 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 -4.2709 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 -2.4647 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -3.0992 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 0.7886 -3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 0.2520 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 1.8252 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 0.9378 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 2.1875 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 3.0493 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 2.5298 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 0.8948 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -2.6402 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 -1.3895 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -2.2709 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -0.6407 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 9 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 25 1 0 28 27 2 0 28 22 1 0 29 1 1 0 30 1 1 0 31 1 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 7 1 0 9 36 1 6 37 10 1 0 38 10 1 0 39 11 1 0 40 11 1 0 41 12 1 0 42 12 1 0 43 16 1 0 44 16 1 0 45 17 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 23 1 0 50 24 1 0 51 26 1 0 52 26 1 0 53 27 1 0 54 28 1 0 M END > (803) 7B7_4J5E_X_301 > (803) -791603.0860265597 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0896 -0.6702 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 0.2877 0.0866 S 0 0 0 0 0 6 0 0 0 0 0 0 2.0135 1.3393 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 1.0179 -1.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 -0.5959 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -1.9592 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.7096 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 0.1014 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -0.6643 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -2.0728 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 1.5052 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 2.0623 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 1.3486 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 0.0497 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 1.9840 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.5077 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -2.4419 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -3.7872 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -2.6354 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 2.1086 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 3.1344 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 -0.4903 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 4 1 0 16 4 1 0 17 6 1 0 18 7 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 14 1 0 M END > (804) 7CB_5M0C_A_401 > (804) -631520.493826752 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4329 0.1295 -0.9518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0419 -0.1678 -0.6865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -1.0344 -1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.7466 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 2.0949 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 2.2784 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 2.7733 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 2.2700 0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 0.7337 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 0.8973 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -3.2166 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 0.1189 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 0.4522 0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 -1.2671 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -1.3939 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -2.3201 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 0.9367 0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3723 0.1654 0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0153 -1.2489 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3342 -2.0957 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -1.3467 1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 0.7101 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 2.5463 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 2.3932 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 3.8413 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 0.4684 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -2.2623 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.8746 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 0.2065 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -1.7929 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -2.4064 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -2.9897 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -1.9251 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 7 5 1 0 8 7 2 0 10 8 1 0 12 10 1 0 12 4 2 0 13 10 2 0 14 12 1 0 15 14 2 0 15 2 1 0 16 14 1 0 16 11 3 0 17 6 1 0 17 1 1 0 18 17 1 0 18 9 1 0 19 18 1 0 19 3 1 0 20 19 1 0 21 20 1 0 1 22 1 6 23 5 1 0 24 6 1 0 25 7 1 0 26 9 1 0 27 15 1 0 17 28 1 1 18 29 1 1 19 30 1 6 31 20 1 0 32 20 1 0 33 21 1 0 M END > (805) 7CI_6FTF_B_605 > (805) -665367.4970013123 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 4.2339 1.0317 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -2.3305 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -2.6376 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 2.1433 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 1.7968 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 0.8337 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -1.0562 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 -0.3136 -0.2877 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.0392 -1.2662 -1.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -1.6608 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -1.0339 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -1.3433 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -0.6466 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 -1.1653 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 -0.2925 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 0.6295 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 1.3318 -1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -2.9707 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.0285 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 3.1030 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 2.9285 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.6158 2.3395 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 0.1620 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 1.6037 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 1.6692 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.5890 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -3.0971 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 2.2412 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -0.0412 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -0.7862 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -0.2763 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 -2.2239 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -1.0461 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -0.2037 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -0.7116 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -3.7303 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 3.9790 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 3.6482 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 8 7 2 0 9 8 1 0 10 9 1 0 10 3 1 0 11 10 2 0 12 11 1 0 12 2 2 0 13 12 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 13 1 0 16 1 1 0 17 16 2 0 18 3 2 0 18 2 1 0 19 8 1 0 19 6 1 0 19 4 2 0 20 4 1 0 21 20 2 0 21 5 1 0 22 5 1 0 23 8 2 0 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 6 1 0 30 9 1 0 31 11 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 18 1 0 37 20 1 0 38 21 1 0 M END > (806) 7CJ_5TI2_A_201 > (806) -911610.9621288587 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.9120 0.7363 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -1.4994 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -2.0802 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -0.0901 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -1.3894 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 -1.0919 -1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 1.9891 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 2.7158 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 2.0560 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -1.2173 1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 0.6475 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -0.0945 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 0.6255 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -0.2708 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -0.2375 0.4265 S 0 0 0 0 0 6 0 0 0 0 0 0 0.1047 -2.0821 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -3.1538 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 0.4309 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -1.8909 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 2.4904 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 3.7937 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 2.6004 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 0.4734 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -0.8907 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 0.2476 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 2 0 5 3 1 0 8 7 1 0 9 8 2 0 11 9 1 0 11 4 1 0 12 11 2 0 12 2 1 0 13 12 1 0 13 7 2 0 14 6 1 0 15 13 1 0 15 10 2 0 15 6 1 0 15 1 2 0 16 2 1 0 17 3 1 0 18 4 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 14 1 0 24 14 1 0 25 14 1 0 M END > (807) 7CT_5M0L_A_401 > (807) -656201.1275719864 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 1.0256 -1.8939 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -0.9346 0.7405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9571 -0.8392 0.6394 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4704 -2.1531 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -0.1616 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7191 -0.3287 -0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 1.3208 -0.6422 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8762 1.9403 0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 1.5064 -0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8228 1.6014 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 0.3986 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7290 0.2604 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -0.1650 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -2.6237 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -1.2758 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.2637 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -2.1324 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -0.6616 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 0.3468 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 1.7434 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 2.8597 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 2.1280 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 1.4882 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 2.3074 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -0.4359 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 1.2304 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -0.9973 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 1 0 11 9 1 0 11 2 1 0 11 12 1 6 13 12 1 0 14 1 1 0 2 15 1 1 3 16 1 1 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 6 21 8 1 0 9 22 1 6 23 10 1 0 24 10 1 0 25 12 1 0 26 12 1 0 27 13 1 0 M END > (808) 7D2_5M16_A_604 > (808) -432868.1577709508 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.3908 -1.0357 0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -0.3822 -0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2394 -1.2876 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -1.8030 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 0.7116 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3933 2.1742 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.8900 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.0061 1.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0794 -0.4886 0.8277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 -1.7116 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -1.8588 0.8494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.6685 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -0.1729 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -0.8890 -0.3223 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 1.0697 -0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 1.7863 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 1.4431 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 0.2018 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -0.0357 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -0.7074 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 -2.0989 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -2.2497 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.5980 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 2.2594 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 2.6171 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 2.5990 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 0.5568 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -2.4594 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.4799 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.8249 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 2.7831 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 5 1 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 12 1 0 18 9 1 0 2 19 1 1 20 3 1 0 21 3 1 0 22 4 1 0 5 23 1 6 24 6 1 0 25 6 1 0 26 7 1 0 8 27 1 1 28 10 1 0 29 14 1 0 30 14 1 0 31 16 1 0 M END > (809) 7D7_5TK9_A_202 > (809) -557809.2950016187 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 4.0156 2.3514 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 1.2867 -0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 1.1102 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 0.1456 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -1.0850 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 0.3168 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -0.7734 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -2.0205 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -2.1711 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -0.6877 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 0.3516 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 1.6912 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -0.1318 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 -1.4945 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 -1.8007 -0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -2.4956 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 0.6237 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 1.7771 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 -0.1196 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 0.5231 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 1.3170 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -1.1722 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 1.2862 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -2.8588 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -3.1395 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 2.3252 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 2.1667 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.6212 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -3.4355 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -2.6443 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -2.1443 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 1.1854 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3117 -0.2870 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 0.6714 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 1.7415 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 2.1244 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 7 1 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 14 1 0 17 13 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 5 1 0 23 6 1 0 24 8 1 0 25 9 1 0 26 12 1 0 27 12 1 0 28 12 1 0 29 16 1 0 30 16 1 0 31 16 1 0 32 20 1 0 33 20 1 0 34 21 1 0 35 21 1 0 36 21 1 0 M CHG 2 2 1 3 -1 M END > (810) 7DE_1Y2K_A_602 > (810) -632709.1066043106 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.9262 -1.2142 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 0.1082 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -1.7234 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 0.0214 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 2.0157 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 0.9316 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.3982 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 0.4417 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 1.7039 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -0.2116 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 1.0756 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -1.9002 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.5305 -0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -1.1908 1.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 0.4271 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 2.5212 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 2.7564 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 0.3198 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 1.3932 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 0.1783 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 2.4439 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 1.3142 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -2.9499 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -1.8078 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -1.4356 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -1.1705 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -1.4309 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 6 5 1 0 6 4 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 8 1 0 10 2 2 0 11 9 2 0 11 2 1 0 12 1 1 0 13 2 1 0 14 10 1 0 15 4 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 8 1 0 21 9 1 0 22 11 1 0 23 12 1 0 24 12 1 0 25 12 1 0 26 13 1 0 27 14 1 0 M END > (811) 7DP_5GIG_A_302 > (811) -420306.96372750605 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 -2.2002 -2.0044 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.5028 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -2.4748 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -2.0444 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 2.4866 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 2.7999 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 1.5071 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 1.0416 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 1.7145 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 1.1704 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 1.3895 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 2.1646 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 2.4309 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 1.1934 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 0.1421 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.2943 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -1.9309 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.0104 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -1.0515 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 2.7065 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 0.2038 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -1.8701 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 -1.4992 1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 -1.5400 0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 -2.0385 -0.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 1.0879 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -2.9033 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -2.8741 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -3.0749 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -1.8270 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 2.9268 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 3.6015 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 3.1094 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 2.6474 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 0.7313 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 0.1957 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 1.8412 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 0.7322 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 0.5709 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 0.9672 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 2.8029 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 3.1905 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 0.4349 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.8139 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -1.2874 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.9248 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -0.8709 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -1.4180 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 3.3149 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 7 6 1 0 8 7 1 0 9 7 1 0 9 5 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 16 15 1 0 17 3 2 0 18 1 1 0 19 4 1 0 20 12 2 0 20 5 1 0 21 19 1 0 21 15 1 0 21 14 1 0 22 17 1 0 22 16 1 0 22 4 1 0 23 17 1 0 24 23 2 0 24 1 1 0 25 18 3 0 26 14 2 0 27 2 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 8 1 0 39 10 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 15 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 19 1 0 48 19 1 0 49 20 1 0 M END > (812) 7DQ_6B3V_A_505 > (812) -706394.1479386659 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.5679 -2.0448 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 -1.3653 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -1.7537 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 0.1146 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 2.2566 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 0.4451 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 1.4589 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.7126 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 1.7541 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -1.2168 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 -2.8422 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 2.5653 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -0.0153 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -3.5220 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -0.4233 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -3.1191 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.2799 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 1.7462 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.5670 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 1.5952 0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 0.5136 -0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 0.7314 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -1.1599 -0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -1.7318 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -0.5422 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 3.3020 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 3.5181 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -1.4301 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -1.0499 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 -2.0714 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -3.1362 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 3.2590 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 -4.3685 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 0.0680 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -1.3741 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.6101 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -3.6419 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 4 1 0 9 8 1 0 11 3 2 0 12 8 2 0 12 7 1 0 13 10 1 0 14 11 1 0 15 6 1 0 16 14 2 0 16 1 1 0 17 7 1 0 17 5 1 0 17 4 2 0 18 6 1 0 18 5 2 0 19 7 2 0 20 9 2 0 21 20 1 0 21 13 2 0 22 19 1 0 22 13 1 0 22 9 1 0 23 4 1 0 23 3 1 0 24 1 1 0 25 2 1 0 26 5 1 0 27 8 1 0 28 10 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 M END > (813) 7E7_5M3A_A_303 > (813) -641633.9100299674 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.4958 -0.2854 -0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 2.0530 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.5886 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 1.7597 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 2.1447 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 1.5915 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 0.3453 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -2.5497 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 1.1407 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 0.8053 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 0.9765 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -1.1387 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -3.1046 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 0.6771 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.7690 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 0.6992 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 -0.5949 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -0.1834 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -1.9557 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 0.0798 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 2.9119 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 -1.4149 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 2.7420 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 3.0585 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 2.4510 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -2.6022 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -3.0738 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 -3.0251 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 1.5988 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 0.6972 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 1.9084 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -3.9253 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -3.3029 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -3.0214 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 6 4 2 0 7 6 1 0 10 2 1 0 10 1 2 0 11 5 1 0 12 8 1 0 14 10 1 0 14 4 1 0 14 3 2 0 15 7 2 0 15 3 1 0 16 11 2 0 17 16 1 0 17 12 2 0 18 12 1 0 18 11 1 0 18 1 1 0 19 15 1 0 19 13 1 0 20 9 1 0 20 7 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 8 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 9 1 0 32 13 1 0 33 13 1 0 34 13 1 0 M END > (814) 7EA_5M39_B_201 > (814) -572247.909249608 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -1.8642 -0.8807 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -0.8651 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -1.1096 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -1.0879 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9338 -1.3195 0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -0.8222 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -0.5722 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 -0.5822 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -0.3036 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -1.0809 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -0.2645 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -0.7398 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.1315 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 1.3102 -0.4864 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -0.4303 -0.2384 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 0.4239 1.4605 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -1.9869 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -2.7876 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -2.3566 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.8940 0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 0.8394 0.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.9971 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 2.3332 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 2.6032 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 2.6463 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 2.8667 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.7294 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -1.3140 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -1.4967 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.8190 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.3797 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -2.3676 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -3.7641 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -2.9775 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 2.8076 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 1.8108 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 2.3226 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 2.5700 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 1.8343 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 3.5794 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 2.8239 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 3.8464 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 2.1224 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 13 1 0 17 12 2 0 18 17 1 0 19 18 2 0 19 10 1 0 20 11 2 0 21 20 1 0 21 9 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 24 1 0 27 1 1 0 28 3 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 17 1 0 33 18 1 0 34 19 1 0 35 22 1 0 36 22 1 0 37 23 1 0 38 25 1 0 39 25 1 0 40 25 1 0 41 26 1 0 42 26 1 0 43 26 1 0 M END > (815) 7EF_5TLF_A_601 > (815) -812378.5713555495 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 -1.3254 2.5738 -2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.3537 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 1.3578 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 2.5522 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 3.7554 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 3.7700 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 4.9184 0.1205 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 2.1743 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 0.8997 1.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 0.2341 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7875 -0.5689 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.5712 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -2.2765 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -1.9722 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -0.9757 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -0.2815 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -0.6622 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.4035 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -0.1035 1.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -0.0695 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8419 -0.3000 -0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -0.5892 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -2.6930 -1.8130 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.6858 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -1.7291 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -2.5512 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -2.3998 1.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -1.4036 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 -0.5107 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -1.2392 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 -2.1634 0.3602 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 -0.0398 0.2726 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 -1.2811 -1.3948 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 3.0727 2.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 2.5963 -3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 0.4319 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 4.7139 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.8114 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -3.0637 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.4998 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -0.4539 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 0.1705 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -0.7546 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8775 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -3.3728 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 0.2861 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 2.7334 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 4.0325 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 8 2 0 10 9 1 0 10 3 1 0 10 11 1 6 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 14 1 0 24 10 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 28 1 0 31 30 1 0 32 30 1 0 33 30 1 0 34 8 1 0 35 1 1 0 36 2 1 0 37 6 1 0 38 12 1 0 39 13 1 0 40 16 1 0 41 18 1 0 42 20 1 0 43 22 1 0 44 25 1 0 45 26 1 0 46 29 1 0 47 34 1 0 48 34 1 0 M END > (816) 7F3_4AZY_A_1507 > (816) -1064973.3498247922 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.4720 -2.6783 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.8815 -0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.1274 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 -3.8838 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.3056 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 0.7986 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -3.8715 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -2.7164 -1.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -2.6682 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -5.0385 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 -1.4521 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 3.7164 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -1.4874 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -0.1990 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 0.8601 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 1.8410 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 1.8542 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 0.8834 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 -0.0901 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 -0.0979 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 1.7546 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.8210 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 2.6618 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 2.1475 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 1.5119 2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -2.7050 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 1.4896 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 -4.7908 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.8017 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -5.7934 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -0.5630 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 2.6006 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 2.6280 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -0.8264 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 -0.8467 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 2.7670 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7077 1.4907 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 1.7196 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.5377 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 2.9297 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.7976 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 1.9508 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 1.7908 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 1.2647 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 0.6279 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 4 1 0 9 8 1 0 9 7 2 0 10 4 1 0 11 9 1 0 13 11 2 0 13 1 1 0 14 11 1 0 14 3 2 0 14 2 1 0 15 2 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 6 1 0 19 18 1 0 20 19 2 0 20 15 1 0 21 6 1 0 22 12 2 0 22 5 1 0 23 5 1 0 24 22 1 0 24 2 1 0 25 23 1 0 26 1 1 0 27 5 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 13 1 0 32 16 1 0 33 17 1 0 34 19 1 0 35 20 1 0 36 21 1 0 37 21 1 0 38 21 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 25 1 0 45 25 1 0 M END > (817) 7F9_5M4E_A_301 > (817) -743236.068810565 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 1.8758 1.3492 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 0.8315 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 1.5459 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 0.8556 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -0.5249 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -1.2425 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 -0.5559 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -1.1033 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 0.0994 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.0401 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.2559 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -2.1175 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -3.3051 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -3.6549 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -4.8370 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -2.7958 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -1.6049 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 1.2197 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.2303 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0313 2.3128 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 3.4089 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 4.4971 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 3.3999 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 2.3185 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 1.8714 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 2.0548 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 2.6230 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 1.3998 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 -1.0479 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 -2.3197 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -1.9154 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -1.5041 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -1.8436 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -3.9749 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 -4.9527 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -3.0598 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.9375 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 0.3819 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 2.3088 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 4.3690 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 4.2485 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 2.3159 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 17 11 1 0 18 10 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 21 1 0 24 23 2 0 24 18 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 8 1 0 33 12 1 0 34 13 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 23 1 0 42 24 1 0 M END > (818) 7FJ_5TMT_B_601 > (818) -627718.6150587711 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 5.4317 0.3130 0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.5339 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 0.8154 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -0.2826 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.8786 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.4709 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 0.8949 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -0.1097 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 1.0056 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.5805 0.1197 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 0.1347 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -1.3818 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.8151 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -0.2130 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.6517 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -0.7087 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.6130 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -1.9068 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 2.2513 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 1.4325 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 1.5090 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 2.8434 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 -1.1129 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 1.4575 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 2 2 0 9 8 1 0 9 3 2 0 10 8 2 0 10 2 1 0 11 6 1 0 11 5 1 0 11 4 2 0 12 4 1 0 13 6 2 0 13 3 1 0 14 8 1 0 14 7 1 0 15 4 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 5 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 13 1 0 23 14 1 0 24 15 1 0 M CHG 2 10 1 12 -1 M END > (819) 7FU_5H1V_A_1103 > (819) -663871.5455785482 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 4.1702 -0.3199 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -0.0215 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 0.2780 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 0.2767 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 -0.0205 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -0.3175 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -0.0107 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -0.0209 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3654 -1.0643 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -0.9870 0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4407 0.3962 -0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6983 1.4230 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 1.3857 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -1.9561 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -1.3014 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 0.1286 0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8475 1.0822 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 0.8078 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -0.5543 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 0.5086 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.5129 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -0.5521 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 -0.2333 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -0.3022 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -2.0588 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -0.8860 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -1.1440 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 1.1942 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 2.4266 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 1.7443 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 2.0656 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -2.9517 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -2.0496 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -1.8670 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7815 -1.2392 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 0.1397 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 1.1234 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 1.8203 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 0.8018 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 0.1388 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 10 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 16 1 0 11 18 1 6 19 1 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 7 1 0 8 24 1 1 25 9 1 0 26 9 1 0 10 27 1 1 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 16 36 1 1 37 17 1 0 38 18 1 0 39 18 1 0 40 18 1 0 M END > (820) 7G0_5TN5_B_601 > (820) -485661.26245844684 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 4.0532 -1.0725 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 0.1690 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 0.4400 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 0.0635 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -0.4617 -0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -2.5426 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -1.9802 0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 2.5717 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 2.9211 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 4.0992 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 3.7870 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 3.4285 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 2.2345 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 1.8385 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 1.5750 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 0.8447 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -1.1181 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -1.6100 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -2.6054 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -1.5828 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -3.7617 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -3.8919 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 -2.8712 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 -1.7094 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -0.6292 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 -0.2989 -2.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -0.0589 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 0.9085 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 -0.2674 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 0.2970 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -3.3599 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 3.4258 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 1.7305 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 2.0536 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 3.1722 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 4.3271 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 4.9811 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 2.9477 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 4.6484 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 3.1931 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 4.2841 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 1.3808 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 2.6672 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 0.9647 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -1.8745 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -0.6977 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5635 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -4.7986 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 -2.9821 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 0.9783 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1766 0.5899 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 1.8891 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5734 -0.7919 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -0.8475 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 0.7008 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 7 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 13 1 0 15 14 1 0 15 3 1 0 16 2 1 0 16 4 2 0 17 1 1 0 17 4 1 0 18 7 2 0 18 6 1 0 18 5 1 0 19 6 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 27 1 0 29 27 1 0 30 4 1 0 31 6 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 17 1 0 46 20 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 28 1 0 51 28 1 0 52 28 1 0 53 29 1 0 54 29 1 0 55 29 1 0 M END > (821) 7GJ_5M53_A_301 > (821) -813131.3560744562 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -2.4139 2.5323 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 1.4522 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2941 0.9626 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -0.1187 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -2.2667 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 1.1790 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 0.1873 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 3.2308 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 2.8499 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0979 2.9667 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.4630 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 0.1031 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.8123 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -1.6221 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 -1.9114 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -1.0327 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -0.4717 -1.3666 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 0.3517 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.6597 -1.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 0.3794 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -1.0360 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -2.1014 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 -3.0066 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -2.0518 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -1.1825 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 2.5668 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 3.1978 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.5493 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -0.0983 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 1.5048 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -1.2077 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 0.1492 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.2324 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -2.9586 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 4.2700 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 2.6106 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 3.0987 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 3.5519 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 2.3558 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 4.0036 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -1.7270 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -2.2352 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 0.8425 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 -1.6584 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -2.6258 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 -3.4709 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 -3.7914 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 -1.4408 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 -2.5605 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -1.7053 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -0.2099 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 3 1 0 6 1 1 0 7 6 1 0 9 8 1 0 9 2 1 0 10 9 1 0 10 1 1 0 11 4 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 5 2 0 15 5 1 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 2 0 19 18 1 0 19 12 2 0 20 7 2 0 21 7 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 21 1 0 26 1 1 0 27 1 1 0 2 28 1 6 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 4 1 0 34 5 1 0 35 8 1 0 36 8 1 0 37 8 1 0 9 38 1 6 39 10 1 0 40 10 1 0 41 14 1 0 42 15 1 0 43 18 1 0 44 22 1 0 45 22 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 25 1 0 51 25 1 0 M END > (822) 7GV_5TQ6_B_4001 > (822) -694092.8108943023 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 4.1975 0.7529 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -1.3946 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -1.5009 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -0.1643 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -0.8854 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.2204 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 0.3939 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 1.9405 -2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 2.1236 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 0.8686 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -0.4187 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 0.6781 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 0.7572 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 -0.0317 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 -0.9646 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -1.5151 -1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -1.1339 -1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -0.2460 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 1.2142 1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 -0.0249 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 -0.4615 0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 1.5768 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -2.2341 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -2.4201 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 1.1431 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 2.8575 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 1.6819 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 2.3722 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 2.9523 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.2597 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 1.3964 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.6172 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -2.1947 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 0.3508 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 -0.7053 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 -1.3240 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 4 1 0 6 2 2 0 9 8 1 0 10 9 1 0 10 6 1 0 10 1 2 0 11 3 2 0 11 1 1 0 12 4 2 0 13 12 1 0 14 13 2 0 14 5 1 0 15 5 2 0 15 4 1 0 16 5 1 0 17 16 1 0 18 17 2 0 18 14 1 0 18 7 1 0 19 7 2 0 20 7 1 0 21 11 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 8 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 9 1 0 30 12 1 0 31 13 1 0 32 15 1 0 33 16 1 0 34 20 1 0 35 20 1 0 36 21 1 0 M END > (823) 7GY_5TQ4_A_4000 > (823) -586172.7848436955 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 1.9957 -1.6272 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -1.9447 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -1.4987 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 1.7275 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 2.0196 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 2.3907 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 3.8483 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 2.1871 -3.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -0.3357 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 1.0402 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 1.4140 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.8779 3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -2.1936 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 -2.0138 -0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0711 -1.2785 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -1.9472 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -0.7219 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 -0.3792 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -0.8595 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 -0.2863 0.0143 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 0.4782 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.0074 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 1.4227 -1.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6309 2.1995 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.5214 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.2617 1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.0109 2.5332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 0.1934 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -1.2880 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -2.0276 -1.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -2.3991 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -2.5003 0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -2.5550 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 -1.7383 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 2.5006 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.8314 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 2.1106 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 4.1982 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 4.4778 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 3.9765 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 2.4615 -3.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 1.1472 -3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 2.8052 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 2.0820 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 1.1458 4.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -3.0027 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -1.8217 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 -1.1850 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -0.2882 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -1.7844 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 -0.5974 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 0.8917 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 1.2911 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -0.1060 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.4068 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 -1.7346 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -2.6394 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 7 6 1 0 8 6 1 0 11 10 2 0 12 11 1 0 14 13 1 0 15 14 1 0 17 3 2 0 18 17 1 0 19 18 2 0 19 1 1 0 20 17 1 0 21 18 1 0 22 16 2 0 22 1 1 0 23 6 1 0 23 4 1 0 24 5 1 0 24 4 1 0 25 23 1 0 25 10 1 0 25 5 1 0 26 5 2 0 27 12 2 0 27 9 1 0 28 10 1 0 28 9 2 0 29 14 1 0 29 9 1 0 30 16 1 0 30 13 2 0 31 22 1 0 32 31 2 0 32 13 1 0 33 2 1 0 34 3 1 0 35 4 1 0 36 4 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 7 1 0 41 8 1 0 42 8 1 0 43 8 1 0 44 11 1 0 45 12 1 0 14 46 1 1 47 15 1 0 48 15 1 0 49 15 1 0 50 16 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 21 1 0 23 55 1 1 56 29 1 0 57 31 1 0 M END > (824) 7J2_5TQH_B_501 > (824) -923315.4804750186 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 5.4891 -1.6985 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 0.3231 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -0.2498 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -0.3516 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 0.0951 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 1.3367 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 2.1408 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 1.7095 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 2.0718 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 3.7769 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -0.5810 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -0.2525 -2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 0.7999 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 -0.1412 1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 -0.9445 1.0815 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3861 -2.1421 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -1.3803 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5039 -0.8083 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 0.4540 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -0.0283 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -1.0836 -1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 2.4807 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 2.7635 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 0.8396 -0.9617 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 0.3971 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -0.5015 0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -1.9251 -0.3761 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -2.8219 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 1.3553 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -1.3164 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 1.6537 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 3.0997 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 3.6737 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 4.1904 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 4.4447 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 -0.1831 -3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -0.6597 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 1.1023 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 1.5938 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 -2.3759 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1414 -0.1651 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 -1.8461 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -0.5870 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.3082 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 1.2762 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -2.4639 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -3.2309 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 -3.6210 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 12 11 1 0 13 12 1 0 13 11 1 0 15 14 2 0 15 5 1 0 16 15 2 0 17 15 1 0 17 11 1 0 18 11 1 0 19 8 2 0 19 4 1 0 20 19 1 0 21 20 2 0 22 10 1 0 22 9 1 0 22 8 1 0 23 9 2 0 24 20 1 0 24 9 1 0 25 24 1 0 25 3 1 0 26 2 1 0 26 1 2 0 27 3 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 4 1 0 31 6 1 0 32 7 1 0 33 10 1 0 34 10 1 0 35 10 1 0 36 12 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 18 1 0 44 25 1 0 45 25 1 0 46 28 1 0 47 28 1 0 48 28 1 0 M END > (825) 7JC_6HMK_A_1008 > (825) -1264580.5334478663 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 1.4127 2.9508 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 3.4846 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 2.9035 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 1.7755 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 1.2533 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 1.8363 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 1.1658 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -0.1664 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -0.0912 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 1.1567 0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 1.9005 0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -1.3643 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -2.5979 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 -3.6583 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -3.5375 -0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -2.3198 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -2.2494 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -1.1883 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -0.0169 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 0.9924 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 0.8570 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -1.2399 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.3109 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 -1.3279 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 3.4006 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 4.3554 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 3.3101 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.3930 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.4206 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -0.8944 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 2.9061 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -2.7109 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -4.6488 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -3.1140 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 0.0916 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 1.8944 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 1.6514 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 -0.4317 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -2.2405 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 8 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 16 2 0 22 12 1 0 23 21 1 0 24 23 2 0 24 18 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 5 1 0 29 6 1 0 30 9 1 0 31 11 1 0 32 13 1 0 33 14 1 0 34 17 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 23 1 0 39 24 1 0 M END > (826) 7KW_4C3F_A_1499 > (826) -632237.7023258487 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 4.6736 0.7815 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0742 0.8232 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -0.4304 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 0.7309 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 1.8075 0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -1.0742 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -0.4724 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -1.1583 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 -2.2502 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 -0.9852 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5596 -0.3219 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4763 0.9210 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2512 1.4896 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 1.3859 0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 1.3957 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 0.7910 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -0.4603 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -1.1323 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -0.7868 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -1.6888 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -1.3484 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 0.3546 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.1896 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 0.1672 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9251 -1.0148 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -0.7899 0.8035 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9182 -2.1588 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1043 -2.0647 1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 0.0629 -0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3142 0.3083 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 1.3720 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9140 2.1094 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 1.0694 -0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1069 2.2704 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -2.0391 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -1.9495 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5255 -0.7583 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3789 1.4440 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 2.4540 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 2.2885 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 2.3609 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 1.2651 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -2.0223 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 -2.6106 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -1.9760 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 0.7360 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2503 -0.2561 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -2.7998 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 -2.6179 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6368 -1.3553 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0444 -0.4816 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6734 1.0241 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 1.9482 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 2.7735 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 0.5189 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 2.4067 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 2 0 7 6 2 0 7 1 1 0 8 7 1 0 8 3 1 0 9 8 2 0 10 3 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 2 1 0 14 1 1 0 14 2 1 0 15 1 2 0 16 15 1 0 17 16 2 0 17 6 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 19 2 0 22 4 1 0 23 21 1 0 23 4 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 26 1 0 30 29 1 0 31 29 1 0 32 31 1 0 33 31 1 0 33 24 1 0 34 33 1 0 35 6 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 18 1 0 44 20 1 0 45 21 1 0 24 46 1 1 26 47 1 1 48 27 1 0 49 27 1 0 50 28 1 0 29 51 1 6 52 30 1 0 31 53 1 1 54 32 1 0 33 55 1 6 56 34 1 0 M END > (827) 7LS_5MEM_A_902 > (827) -1026892.0325194584 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.9131 0.2817 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 -2.6477 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 0.0278 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.3054 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 0.0224 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -1.2374 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 1.4211 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 0.8098 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 0.6003 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 2.6026 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 1.8658 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -0.8966 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -2.0506 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1984 -1.0082 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -1.8118 -1.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -1.0339 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -2.4858 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -3.1389 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 1.2132 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -0.0509 1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -1.2163 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 2.3394 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -0.4450 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 2.2359 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 2.3718 1.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2889 1.3908 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 0.3979 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 2.2204 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 0.1795 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -2.0923 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -1.4561 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 -1.0584 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 0.3837 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 1.4597 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 1.8211 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 3.3989 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 2.0537 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -2.9098 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 -1.9233 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -2.5814 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -2.0161 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -0.6163 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 1.8174 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 3.2749 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 2.9297 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 1.2651 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 8 5 2 0 9 8 1 0 11 10 2 0 11 8 1 0 12 1 1 0 13 12 1 0 13 2 1 0 14 12 2 0 14 3 1 0 15 13 1 0 16 15 1 0 16 5 1 0 17 2 2 0 18 2 1 0 19 4 1 0 19 3 2 0 20 6 1 0 20 3 1 0 21 16 2 0 22 19 1 0 23 21 1 0 23 9 2 0 24 7 1 0 24 22 1 0 25 10 1 0 26 25 2 0 26 9 1 0 27 1 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 10 1 0 37 11 1 0 13 38 1 6 39 14 1 0 40 15 1 0 41 21 1 0 42 23 1 0 43 24 1 0 44 24 1 0 45 25 1 0 46 26 1 0 M CHG 2 18 -1 25 1 M END > (828) 7LX_5PB0_B_501 > (828) -743817.039985999 $$$$ RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 -4.1224 0.5308 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 0.0445 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 1.2658 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 1.5483 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 1.0333 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 0.2592 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -0.3542 -1.2677 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3509 0.5949 -1.6301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -1.4953 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 0.8533 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -0.1300 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -1.3269 0.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.1151 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -2.5015 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -3.4148 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -2.7755 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 1.3137 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 2.2752 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 2.0497 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 -0.5511 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 1.6438 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 2.1538 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 1.2351 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -0.7319 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 1.3898 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -0.6314 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -2.6169 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -4.4295 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -3.2054 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 1.4917 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 3.2098 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 2.8020 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 8 1 0 11 10 2 0 12 11 1 0 12 9 1 0 13 11 1 0 14 12 1 0 15 14 2 0 16 15 1 0 16 9 2 0 17 13 2 0 18 17 1 0 19 18 2 0 19 10 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 7 24 1 6 25 8 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 32 19 1 0 M END > (829) 7M2_5MF6_B_408 > (829) -490919.9675466653 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.6719 0.8510 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 0.1472 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -1.2954 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -1.3092 1.8338 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -1.3776 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -1.8172 -0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.8350 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.2644 -2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -1.2993 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -0.9277 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -0.8662 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -0.2994 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 0.5712 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 0.1139 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 0.4293 -2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.1605 -2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 1.6407 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 2.3712 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 2.8239 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 2.5784 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 1.8710 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 1.3729 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -1.9559 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -1.6516 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -1.2675 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -0.5828 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 0.7303 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.8753 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -0.3154 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -0.4980 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 0.0568 -3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.3730 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 2.5649 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 3.3848 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 2.9574 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 1.6931 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 5 1 0 11 10 1 0 11 9 2 0 12 11 1 0 13 2 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 22 13 1 0 23 3 1 0 24 3 1 0 25 9 1 0 26 10 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 14 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 21 1 0 M CHG 2 4 1 8 -1 M END > (830) 7NC_5WQK_A_301 > (830) -825233.198401841 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -0.8748 1.8154 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 0.6763 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 0.3219 -1.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4408 -1.6439 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.1832 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.0691 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -0.6353 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 -1.5519 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -2.5416 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 3.5829 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 0.4416 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -1.4395 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 -0.4617 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.3557 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -2.5945 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -0.7248 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -1.6570 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 1.9853 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 1.1419 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 2.6957 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -1.6806 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 0.5763 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -1.5376 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 1.5577 -1.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 0.3489 -2.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 2.6139 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.0682 -1.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -1.7477 2.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 0.2565 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 0.5626 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.7437 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -1.3529 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 0.4339 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 0.0107 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -3.2572 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 4.0700 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 2.9961 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 4.3358 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 1.2108 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -2.1369 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7868 -0.3749 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 1.0563 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -3.3612 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -0.0293 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 2.1278 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 1.6496 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 0.1478 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -2.1150 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -1.9644 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 3 1 0 8 7 1 0 9 8 2 0 12 8 1 0 13 12 2 0 13 11 1 0 14 11 2 0 14 7 1 0 15 9 1 0 16 7 2 0 17 16 1 0 17 15 2 0 19 18 2 0 19 3 1 0 20 18 1 0 20 10 1 0 21 17 1 0 21 4 1 0 22 6 1 0 22 3 1 0 23 6 1 0 23 4 1 0 24 2 1 0 24 1 2 0 25 2 2 0 26 20 2 0 26 1 1 0 27 25 1 0 27 19 1 0 27 1 1 0 28 21 2 0 29 2 1 0 3 30 1 6 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 15 1 0 44 16 1 0 45 18 1 0 46 22 1 0 47 22 1 0 48 23 1 0 49 23 1 0 M END > (831) 7OG_5TZA_B_1001 > (831) -753542.771336104 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -1.1985 2.7168 0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 1.9864 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 1.1447 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.9701 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 3.4964 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -0.4207 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 -1.6630 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -0.5749 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -0.4417 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -2.2955 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -1.3030 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -2.4093 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -1.5368 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 1.9164 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 2.6859 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 0.3566 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -1.2127 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -1.7563 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 0.2518 -1.6165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7479 1.8324 -0.9568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 0.5516 -2.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 1.1930 -1.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -1.6729 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -1.7872 2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -1.1880 0.2323 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 -0.6694 -0.3864 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 0.3540 0.9391 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 0.6311 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 4.2471 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 3.9866 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.8555 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.0732 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 0.3180 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -2.9620 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -3.1929 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 1.9495 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 -0.0656 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 1.3983 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -1.8420 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2802 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -2.0500 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.5035 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.5270 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 9 8 2 0 11 10 2 0 11 9 1 0 12 10 1 0 13 12 2 0 13 8 1 0 13 7 1 0 14 3 2 0 15 14 1 0 15 5 1 0 15 1 2 0 16 6 1 0 18 6 1 0 19 17 1 0 19 16 1 0 19 3 1 0 20 4 1 0 20 2 2 0 21 4 2 0 22 21 1 0 22 3 1 0 22 2 1 0 23 18 1 0 23 17 1 0 23 7 1 0 24 7 2 0 25 11 1 0 26 6 1 0 27 6 1 0 28 4 1 0 29 5 1 0 30 5 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 12 1 0 36 14 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 19 43 1 6 M END > (832) 7OP_5TZH_B_1001 > (832) -844006.6660101512 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 0.7803 1.3954 1.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.1484 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 0.2517 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -1.8402 2.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 -0.5348 1.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5520 0.5857 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 -1.2084 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -2.5435 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -1.9234 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -0.2441 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -2.8996 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.5926 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 1.5489 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 2.0873 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 -0.7407 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 0.2648 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -1.6571 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -0.5264 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 3.4858 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -0.7611 2.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -1.6998 2.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.4314 1.9013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -1.1014 -1.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -0.0740 -2.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -2.2848 -0.0808 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 0.8426 -0.6309 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 1.7539 -0.7889 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 0.8624 -0.5465 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -2.7663 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -1.0205 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -3.3093 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 0.7821 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -3.9275 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 2.1754 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 1.2002 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 -0.3281 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -2.3506 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -2.2044 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 -0.1045 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -1.2949 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 3.6549 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 4.1856 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 3.6682 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 3 1 0 8 7 2 0 10 7 1 0 11 9 2 0 11 8 1 0 12 10 2 0 12 9 1 0 13 3 2 0 14 13 1 0 14 1 2 0 15 7 1 0 16 6 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 14 1 0 20 4 1 0 20 2 2 0 21 4 2 0 22 21 1 0 22 3 1 0 22 2 1 0 23 18 1 0 23 17 1 0 23 15 1 0 24 15 2 0 25 9 1 0 26 6 1 0 27 6 1 0 28 12 1 0 29 4 1 0 5 30 1 1 31 8 1 0 32 10 1 0 33 11 1 0 34 13 1 0 35 16 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 19 1 0 M END > (833) 7OV_5U00_A_1001 > (833) -1030491.6114682521 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 0.6210 -3.0175 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -2.2469 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -1.1035 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -1.2216 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -3.7276 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 0.7834 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 1.5372 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 2.0505 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 1.7499 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -0.1786 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 0.6311 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 0.1275 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 1.2233 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -1.9204 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -2.8651 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 0.0474 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 1.3357 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 1.9938 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.0356 -1.6373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3369 -2.1899 -0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -0.6411 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -1.2850 -1.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 1.7350 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.6422 2.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 0.3451 0.5055 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 2.5493 -0.7272 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 1.2122 -0.3758 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -0.0745 0.8713 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -0.9242 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -4.3508 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -3.1098 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -4.3607 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 2.9376 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -1.0421 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -0.4880 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -1.8594 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 0.6074 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -0.9459 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 2.0837 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.2709 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 2.2341 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 2.8373 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -0.2531 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 9 8 2 0 11 10 2 0 11 9 1 0 12 10 1 0 13 12 2 0 13 8 1 0 13 7 1 0 14 3 2 0 15 14 1 0 15 5 1 0 15 1 2 0 16 6 1 0 18 6 1 0 19 17 1 0 19 16 1 0 19 3 1 0 20 4 1 0 20 2 2 0 21 4 2 0 22 21 1 0 22 3 1 0 22 2 1 0 23 18 1 0 23 17 1 0 23 7 1 0 24 7 2 0 25 11 1 0 26 9 1 0 27 6 1 0 28 6 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 5 1 0 33 8 1 0 34 10 1 0 35 12 1 0 36 14 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 19 43 1 6 M END > (834) 7P4_5TZW_B_1001 > (834) -906314.5256085991 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.1356 -0.2460 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 0.9427 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -1.3962 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 0.1319 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 1.1542 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 -0.4084 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -2.4643 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 0.6813 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 1.1701 -0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 1.8278 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -1.0724 0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 -0.0800 0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 0.2295 -0.5638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -1.3507 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 -0.3990 -0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -2.5145 0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 1.9372 0.1142 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -3.4031 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -2.4049 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -2.4293 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 1.2307 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.2678 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 2.7828 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -1.8425 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 -0.4397 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 1.1554 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.2289 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 8 6 1 0 9 4 2 0 9 2 1 0 10 5 1 0 10 2 1 0 11 4 1 0 11 3 1 0 12 5 2 0 12 1 1 0 13 4 1 0 14 7 1 0 14 6 1 0 15 6 2 0 16 3 2 0 17 8 1 0 17 5 1 0 18 7 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 13 1 0 27 14 1 0 M END > (835) 7PS_5U11_B_301 > (835) -745919.1299473351 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 1.8080 -1.9121 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -1.5088 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 1.2340 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 1.0025 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 3.1140 0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 2.5352 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.7531 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 2.0889 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 2.0038 0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 1.0962 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 0.5748 0.1816 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.1107 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -2.0890 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -2.4411 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -2.2502 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -1.2304 0.3274 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1876 -1.2323 -1.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -2.3306 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 0.0900 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -0.9835 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -1.1953 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 0.6326 -1.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 0.2226 -2.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 1.7866 -0.8632 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 2.5746 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 3.5274 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 2.4927 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 -1.4084 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -1.0196 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -3.1013 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -1.9548 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -3.0001 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -2.6599 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -2.1680 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -0.7283 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -0.4061 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.7885 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 1.6000 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 1 2 0 15 14 1 0 15 2 2 0 16 2 1 0 17 16 1 0 18 16 2 0 19 16 2 0 20 2 1 0 21 20 2 0 21 1 1 0 22 10 2 0 22 3 1 0 23 4 2 0 24 6 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 9 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 17 1 0 35 17 1 0 36 20 1 0 37 21 1 0 38 24 1 0 M END > (836) 7PV_5U14_A_301 > (836) -1164205.5223329118 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -5.3155 0.6495 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 0.9692 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 2.2422 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 2.5541 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 1.6177 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 0.3500 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 0.0247 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 -1.3535 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -2.3471 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -1.8216 -0.2019 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3273 -0.6007 -1.0968 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0346 0.0261 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -0.0579 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 0.3514 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.8403 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.9741 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 0.5739 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 1.1520 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 1.6713 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 1.4335 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.4143 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 2.0657 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -2.8440 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -3.7034 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -2.8386 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -4.6960 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 3.1500 0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0208 -0.1015 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 0.2688 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 1.5465 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 3.5392 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 1.8690 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -1.6967 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -1.3187 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -2.4928 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 -3.3111 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 -1.4699 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -0.9591 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -0.4543 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 0.2743 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 1.3744 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 0.6830 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 0.9226 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 1.9363 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -2.3182 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -3.4641 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -4.2704 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -2.1570 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -2.2590 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -3.4716 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -5.3622 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -5.2996 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -4.1665 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 3.9866 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 20 1 0 23 10 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 3 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 4 1 0 32 5 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 9 1 0 10 37 1 1 11 38 1 6 39 13 1 0 40 14 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 19 1 0 45 23 1 0 46 23 1 0 47 24 1 0 48 25 1 0 49 25 1 0 50 25 1 0 51 26 1 0 52 26 1 0 53 26 1 0 54 27 1 0 M CHG 2 10 1 22 -1 M END > (837) 7QN_5FQT_A_1546 > (837) -736620.0863797916 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 4.8096 -0.5797 -0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -1.1542 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -2.2290 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -2.0341 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -1.4425 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 -0.6029 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 0.6125 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -0.9202 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 -1.2778 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2716 0.7088 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 1.4733 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1670 -0.6591 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 0.1284 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1382 1.4889 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 0.3329 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 0.8731 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7993 -0.4993 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -0.7488 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 0.5331 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 1.7638 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 1.9206 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 0.5703 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6526 0.3281 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -0.6163 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -2.4111 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 1.6452 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 2.1545 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.2584 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -3.2187 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -2.8796 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 -0.5710 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -1.5511 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -0.3328 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 0.8164 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -1.6404 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -1.3842 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8437 -2.3439 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2462 1.1730 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 2.2168 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 1.9614 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0600 -1.2503 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 0.9933 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2190 2.5545 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 1.3273 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 2.6169 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 1.4717 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 1.9259 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 2.7158 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9183 0.4928 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -1.4855 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 2 1 0 5 1 1 0 6 1 1 0 12 10 1 0 12 9 2 0 13 2 1 0 14 10 2 0 15 13 2 0 16 14 1 0 16 11 1 0 17 16 2 0 17 9 1 0 17 8 1 0 18 15 1 0 18 4 2 0 20 7 1 0 22 21 1 0 22 7 1 0 22 6 1 0 23 19 1 0 23 11 1 0 23 8 1 0 24 19 1 0 24 18 1 0 25 5 2 0 26 19 2 0 27 20 1 0 27 21 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 11 1 0 40 11 1 0 41 12 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 22 49 1 1 50 24 1 0 M END > (838) 7T7_5U2M_B_501 > (838) -756080.2506476068 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -0.1056 1.9717 3.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 2.1635 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 2.3315 1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 2.4486 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 2.3952 -0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 2.6175 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 2.8830 -2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 3.0235 -2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 2.8970 -2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 2.6318 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 2.4867 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 2.2179 1.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 1.8301 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 0.5451 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -0.5000 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.3924 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.7717 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -1.7789 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -2.8766 -0.6371 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -1.6641 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -2.7940 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -3.7896 0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 -2.6108 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -1.4224 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -0.6995 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -3.5193 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -2.8037 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -1.6056 -1.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -0.9847 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -0.6970 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 0.1203 0.3161 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -1.8082 0.9712 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -0.1194 1.1019 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 2.2262 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 2.9786 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 3.2322 -4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 3.0097 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 2.5434 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 1.6908 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 2.6339 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.4087 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 1.1849 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -0.9043 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.7235 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -0.7597 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 0.1633 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.3462 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -4.3848 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -3.8346 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -2.5703 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -3.4597 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -1.6340 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -0.0242 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 12 2 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 23 1 0 25 24 1 0 26 23 1 0 27 26 1 0 28 27 1 0 28 25 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 30 1 0 33 30 1 0 34 3 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 13 1 0 40 13 1 0 41 15 1 0 42 16 1 0 43 17 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 26 1 0 50 27 1 0 51 27 1 0 52 29 1 0 53 29 1 0 M END > (839) 7UL_5WTC_B_1101 > (839) -1064057.219331007 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 2.6999 -1.5275 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -0.8613 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -0.3248 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -0.4392 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -1.0900 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.6552 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -2.3319 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -2.5730 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -2.0117 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.2408 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -3.2037 -2.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 -0.6479 1.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -0.6369 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 0.1973 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 1.5923 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 1.5867 -0.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 1.8059 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 1.7835 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 1.0622 -1.8181 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 1.4207 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.0634 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 2.2592 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 2.0129 1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 1.3441 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -1.9665 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -0.7634 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 0.1844 3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -0.0163 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -2.2153 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 0.1614 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -0.2367 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -1.6680 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 0.3043 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 -0.3304 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 2.0018 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 2.2638 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 1.1351 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 2.3788 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 2.7339 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 2.0701 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 0.3378 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 1.4468 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 18 1 0 23 17 1 0 24 16 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 9 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 20 1 0 38 21 1 0 39 22 1 0 40 24 1 0 41 24 1 0 42 24 1 0 M CHG 2 19 1 23 -1 M END > (840) 7UU_5WUU_A_201 > (840) -897918.692274338 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -5.1374 -0.6630 -0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -0.2202 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 -0.8638 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -1.9931 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -0.4304 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 0.8374 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 1.2638 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 0.6265 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 1.0903 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 2.4189 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 2.8361 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 2.0400 0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 0.2044 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -1.1572 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -1.9567 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -1.4346 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -2.2918 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.1083 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 0.7392 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 -0.1352 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -2.7918 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -2.3855 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -1.6544 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.9086 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 1.3297 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 2.0823 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 3.1277 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 3.8746 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.5609 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -2.9976 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -1.8229 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 0.3228 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 2 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 9 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 13 1 0 19 12 1 0 20 1 1 0 21 4 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 10 1 0 28 11 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 18 1 0 M END > (841) 7VF_5WYZ_A_901 > (841) -516646.1267484567 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -1.2749 -1.6258 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 0.9374 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -0.5574 2.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 1.6337 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 0.6911 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -0.5001 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -2.3640 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 3.8116 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 0.4443 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 2.4735 -0.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -2.0703 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 0.0123 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 1.6463 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 1.9738 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 0.6906 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 0.1714 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 1.3200 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 1.5320 1.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -2.1257 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -3.4072 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -2.9320 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.5229 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -1.4928 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.3172 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -0.8939 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 1.2137 -1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 2.6583 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 1.7618 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 0.0471 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 3.6401 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 4.6641 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 3.9936 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 0.3306 3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -2.7645 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 1.7158 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 0.9835 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 2.6352 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 2.7489 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 1.7977 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 2.3378 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -0.0636 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 0.9038 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 -0.7555 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -0.0177 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.5078 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -2.3009 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -4.3563 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -3.4445 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -2.8791 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -1.7487 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 0.3745 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.6882 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 6 3 2 0 6 1 1 0 9 3 1 0 11 7 2 0 15 14 1 0 15 2 1 0 16 15 1 0 17 10 2 0 17 5 1 0 17 2 1 0 18 9 2 0 18 4 1 0 19 1 1 0 20 19 1 0 21 20 1 0 21 1 1 0 22 20 1 0 22 7 1 0 23 7 1 0 24 23 2 0 24 12 1 0 25 12 2 0 25 11 1 0 26 13 1 0 26 12 1 0 27 10 1 0 27 8 1 0 27 4 1 0 28 2 1 0 29 2 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 11 1 0 35 13 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 16 1 0 44 16 1 0 45 19 1 0 46 19 1 0 47 20 1 0 48 21 1 0 49 21 1 0 50 23 1 0 51 24 1 0 52 25 1 0 M END > (842) 7XS_5U7I_B_1001 > (842) -754379.4253136438 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -1.8425 0.2878 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 2.2865 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 1.3898 -0.8932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -0.8369 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 0.1928 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -1.0827 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -1.0643 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -2.0221 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -0.8469 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.0417 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 3.0479 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 2.2136 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 2.6873 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 1.6335 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 2.2576 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -2.1372 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -0.6215 1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -1.7225 2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -2.4244 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -1.4578 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -0.1698 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 0.3331 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 -0.9270 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -1.3295 -1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 3.3315 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 1.8031 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 -1.1977 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -1.4727 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -2.9492 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -1.3217 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 0.2402 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -1.1234 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 0.3695 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 2.7673 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 4.1034 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 2.9082 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 1.1691 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 2.0665 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 2.6272 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 3.7183 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -2.4412 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -1.2716 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -2.9045 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -3.1897 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.1259 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 1.0248 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 3 2 0 5 1 1 0 6 5 1 0 8 4 2 0 12 11 1 0 12 2 1 0 13 12 1 0 14 2 1 0 14 1 1 0 15 14 2 0 15 3 1 0 16 8 1 0 16 6 2 0 17 4 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 7 2 0 21 7 1 0 22 21 2 0 22 10 1 0 23 20 1 0 23 10 2 0 24 23 1 0 24 9 1 0 25 2 1 0 26 2 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 13 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 21 1 0 46 22 1 0 M END > (843) 7XV_5U7J_B_1001 > (843) -671006.8726902166 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0068 -1.8651 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -3.0535 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.5541 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -1.6160 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 2.7951 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 2.0700 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 0.5752 1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 0.9643 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 1.6951 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 0.6115 -3.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 1.4149 -3.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 0.5158 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -0.1504 -1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -1.1702 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -2.7215 -0.9886 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -3.4350 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -3.5714 1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.7651 1.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -1.7363 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -0.5893 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 0.6868 0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 1.4663 0.7823 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 2.8821 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.7502 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 1.2772 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 2.4113 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 2.4293 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -1.3772 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.1015 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 3.6677 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -0.2781 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 0.3979 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 1.9875 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 0.6190 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6222 1.9318 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 0.0587 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -0.0949 -4.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 1.2739 -3.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 1.9773 -4.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 2.1213 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -0.2212 -3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 1.1089 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 -4.3331 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 3.3847 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 3.2942 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 3.0493 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 2.9792 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 3.5064 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 2.1486 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 2 0 8 7 2 0 8 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 4 2 0 14 1 1 0 15 4 1 0 16 15 2 0 16 2 1 0 17 2 2 0 18 17 1 0 19 18 2 0 19 1 1 0 20 19 1 0 20 3 1 0 21 3 2 0 22 21 1 0 23 22 1 0 24 22 1 0 24 20 2 0 25 24 1 0 25 7 1 0 26 25 2 0 26 5 1 0 27 9 1 0 27 6 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 11 1 0 41 12 1 0 42 12 1 0 43 16 1 0 44 23 1 0 45 23 1 0 46 23 1 0 47 26 1 0 48 27 1 0 49 27 1 0 M END > (844) 7Y1_5U7K_B_1003 > (844) -740387.6870174035 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.1870 0.1660 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.3903 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -0.2056 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -1.1817 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -1.0190 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -0.4308 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 3.8632 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 2.6087 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 1.4067 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 0.2334 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 0.2710 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 1.4803 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 2.6209 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -0.8293 0.4881 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -1.9418 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -2.0655 -0.6868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -1.2294 -1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -3.0393 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 1.4129 -1.0431 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -1.7694 1.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -1.8909 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 0.2429 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -1.5080 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -0.1619 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 4.6692 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 3.7009 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 4.1667 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 1.4852 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 3.5518 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -2.9421 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -3.9523 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -2.9645 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 2 2 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 8 2 0 14 11 1 0 15 14 2 0 16 15 1 0 16 5 1 0 17 5 2 0 18 15 1 0 19 9 1 0 19 1 1 0 20 4 2 0 20 2 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 7 1 0 28 12 1 0 29 13 1 0 30 16 1 0 31 18 1 0 32 18 1 0 M END > (845) 7Z9_5X67_B_402 > (845) -774240.380805969 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 -0.6562 -2.2210 0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -1.3247 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -3.3540 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -1.6512 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -0.5004 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -1.0280 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.4009 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 1.7540 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 -0.7679 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 1.9913 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -2.8107 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -2.5745 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -2.1279 1.1631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1998 -1.3642 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -3.3706 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.0400 1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -2.0189 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 0.4970 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 2.2905 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 1.4924 1.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 3.0588 0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0317 -0.2377 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 2.4269 -0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.0198 -0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 3.2490 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -0.1694 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 2.4677 1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 1.9447 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 -1.5496 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 1.8725 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 0.9419 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 0.7428 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.1974 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -0.3016 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -4.1711 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -2.5862 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -0.4460 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 0.1061 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 0.7651 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 2.5348 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -3.5894 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -3.1826 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -2.3976 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.4500 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 1.4400 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 4.0472 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 3.5828 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 4.0301 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -0.8794 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 1.6911 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 2.8958 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 -1.3522 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 2.6812 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 1.0248 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 0.6847 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -1.0004 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -1.1865 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 4 1 0 9 7 1 0 9 6 2 0 12 11 1 0 13 3 1 0 13 2 1 0 14 13 1 0 14 1 1 0 15 3 2 0 15 1 1 0 16 2 1 0 17 11 2 0 17 6 1 0 17 1 1 0 18 16 1 0 18 8 1 0 18 5 2 0 20 19 1 0 20 7 1 0 21 19 1 0 22 14 2 0 23 19 2 0 25 21 1 0 25 10 1 0 26 5 1 0 26 24 2 0 27 21 1 0 28 8 2 0 28 24 1 0 29 12 2 0 29 9 1 0 30 10 2 0 31 10 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 35 3 1 0 36 4 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 8 1 0 41 11 1 0 42 12 1 0 13 43 1 1 44 16 1 0 45 20 1 0 21 46 1 1 47 25 1 0 48 25 1 0 49 26 1 0 50 27 1 0 51 28 1 0 52 29 1 0 53 30 1 0 54 31 1 0 55 32 1 0 56 33 1 0 57 34 1 0 M END > (846) 7ZD_5PAS_C_501 > (846) -944476.888677284 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 -2.5696 1.9535 -0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 2.8002 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 3.8288 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 3.1488 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -2.9301 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -1.0267 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 0.6510 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -2.8875 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 1.0489 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 3.2468 -0.9889 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6208 1.9754 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 3.0787 0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 1.8451 -1.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -2.0964 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 0.8583 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 2.3668 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 -2.6504 -0.8956 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 1.5477 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -2.8668 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -2.5611 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -0.4217 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -3.2977 -2.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 1.1535 -2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 1.3823 0.6508 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -1.5256 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 2.2335 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -3.5588 -0.5338 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -0.4454 0.8011 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 0.6220 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -0.0543 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -1.0194 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -0.5034 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -2.0518 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -1.3374 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 4.7691 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 3.8721 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 0.0157 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -3.6346 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 -3.1923 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 2.0485 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 3.8935 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 1.3683 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -3.0699 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -2.4901 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.5655 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 2.8267 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.0478 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 0.0873 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.6056 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 0.3222 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 -2.4641 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 -2.1916 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 10 3 1 0 10 2 1 0 11 10 1 0 11 1 1 0 12 3 2 0 12 1 1 0 13 2 1 0 14 6 2 0 15 9 2 0 15 1 1 0 16 4 1 0 17 14 1 0 17 5 1 0 18 16 2 0 18 13 1 0 18 7 1 0 19 8 1 0 19 5 1 0 20 14 1 0 21 15 1 0 22 5 2 0 23 11 2 0 25 21 2 0 25 8 1 0 26 24 2 0 26 16 1 0 27 20 1 0 28 6 1 0 29 24 1 0 29 7 2 0 30 9 1 0 32 31 2 0 32 6 1 0 33 31 1 0 33 20 2 0 34 30 2 0 34 25 1 0 35 3 1 0 36 4 1 0 37 7 1 0 38 8 1 0 39 8 1 0 40 9 1 0 10 41 1 6 42 13 1 0 43 17 1 0 44 19 1 0 45 21 1 0 46 26 1 0 47 29 1 0 48 30 1 0 49 31 1 0 50 32 1 0 51 33 1 0 52 34 1 0 M END > (847) 7ZP_5PAX_C_505 > (847) -1007253.1859226052 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 6.0826 -2.6581 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -1.9958 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -2.5390 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -0.6032 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 0.2979 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 1.6385 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 2.6902 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 2.3879 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 3.1726 -0.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 2.4496 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -0.0025 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 1.0546 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 1.1760 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 0.1288 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 0.3835 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -0.6268 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -1.8361 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -2.0652 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -1.1341 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -0.4739 0.8587 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 0.8140 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5430 1.1202 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 0.1113 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 -1.1532 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -1.5108 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 -2.4550 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -2.2603 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -3.7319 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -2.1827 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -2.0177 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -2.3972 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -3.5993 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 1.8040 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 3.7098 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 4.1752 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -1.0113 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 1.3573 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -3.0615 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -1.3634 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 1.6035 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 0.7590 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 1.2087 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 2.0490 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -1.1531 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 -1.8674 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -1.5733 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 -2.4540 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 5 1 0 12 11 2 0 12 8 1 0 13 12 1 0 13 10 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 16 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 3 1 0 33 6 1 0 34 7 1 0 35 9 1 0 36 11 1 0 37 15 1 0 38 18 1 0 39 19 1 0 40 21 1 0 41 21 1 0 42 22 1 0 43 22 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 M END > (848) 81Y_5U6I_A_401 > (848) -694950.3241996901 $$$$ RDKit 3D 37 41 0 0 0 0 0 0 0 0999 V2000 -6.0324 -0.7375 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 0.0403 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 1.4288 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 2.2968 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 1.7540 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 0.3557 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -0.5090 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 0.1458 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 1.4395 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 2.3790 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -0.9496 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.3987 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -2.9852 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 -0.7694 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -2.1004 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -2.4290 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -2.9996 -0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 0.4995 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.6129 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 0.6885 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 1.5529 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 1.7450 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.0864 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 0.2349 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 0.0342 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -1.6675 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 1.8030 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 3.3645 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -1.5770 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 3.3740 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -3.9977 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.6038 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 2.0558 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 2.4091 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 1.2361 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -0.2782 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -0.6239 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 8 2 0 10 9 1 0 10 5 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 11 2 0 15 14 1 0 16 15 2 0 17 15 1 0 17 12 1 0 18 14 1 0 19 18 2 0 19 9 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 27 3 1 0 28 4 1 0 29 7 1 0 30 10 1 0 31 17 1 0 32 19 1 0 33 21 1 0 34 22 1 0 35 23 1 0 36 24 1 0 37 25 1 0 M END > (849) 824_1X8B_A_901 > (849) -693638.4726510418 $$$$ RDKit 3D 43 47 0 0 0 0 0 0 0 0999 V2000 -2.9664 3.1740 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -1.8371 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -3.3283 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -1.6192 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -0.7647 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 1.0211 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -0.3347 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -1.6573 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -1.1364 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 0.2553 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 0.8204 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 2.1087 -0.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 2.6311 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 3.3028 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 4.3339 0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 3.8471 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.1155 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -1.2008 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -3.5129 0.4620 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 -2.0528 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -2.4837 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -2.0591 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -0.3746 -0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 1.5842 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 1.3708 0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 0.0959 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 2.7939 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 3.9048 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -4.1796 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 1.5011 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 1.1889 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 0.3513 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 0.8311 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 3.3792 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 1.8358 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 3.7679 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 2.5512 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 3.1187 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 4.7109 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 -3.4841 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 -2.7124 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 2.6624 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 1.0894 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 1 1 0 17 11 1 0 18 17 1 0 18 2 2 0 19 3 1 0 19 2 1 0 20 18 1 0 20 4 1 0 20 3 2 0 21 4 2 0 22 21 1 0 22 5 2 0 23 6 1 0 23 5 1 0 24 6 1 0 25 24 1 0 26 25 1 0 26 7 2 0 26 5 1 0 27 1 1 0 28 1 1 0 29 3 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 10 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 16 1 0 39 16 1 0 40 21 1 0 41 22 1 0 42 24 1 0 43 24 1 0 M END > (850) 82V_5U28_A_201 > (850) -981522.8903224709 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 4.5132 -0.0578 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -1.1160 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.4148 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 0.1433 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -0.3293 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -0.4785 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 0.9297 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 1.1609 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 0.9710 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.0771 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.7517 -0.0361 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 0.4220 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 -0.6059 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 -1.3504 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -0.2799 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 2.2811 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -1.3044 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -2.4442 -0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 0.0515 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -1.9184 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.3972 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -1.5141 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 1.7304 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 2.1437 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 1.8685 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 0.1820 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -2.3198 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 2.9820 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -2.2261 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 7 5 1 0 8 7 2 0 8 4 1 0 10 9 1 0 10 1 2 0 12 11 1 0 12 6 2 0 12 4 1 0 13 5 1 0 14 5 2 0 14 2 1 0 15 9 2 0 15 6 1 0 15 3 1 0 16 10 1 0 17 3 2 0 17 1 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 13 1 0 27 14 1 0 28 16 1 0 29 18 1 0 M END > (851) 83D_5U8Z_D_602 > (851) -543557.2670378323 $$$$ RDKit 3D 60 65 0 0 0 0 0 0 0 0999 V2000 -2.1196 5.0591 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 3.2847 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.8033 -1.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8672 1.3497 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 1.0525 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 0.6894 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 0.4206 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 0.8769 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 0.9373 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 0.4439 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 0.4473 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -0.1461 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -0.0879 2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 -1.3125 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -2.0524 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -2.2309 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -2.3686 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -2.5139 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -2.4229 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -2.4766 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 3.7041 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 3.9922 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 0.8848 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 0.9228 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 0.3781 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 0.6094 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 0.6205 1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 1.0031 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.6258 1.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -1.3555 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -2.5311 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -2.4140 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -2.3092 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -2.0795 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -2.2184 -1.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.5439 1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 5.5577 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 5.0733 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 5.5856 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.6971 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 2.1529 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 0.4613 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 0.7115 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 0.2421 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 1.8131 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 0.0357 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 0.3807 3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -2.0931 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -1.9035 -3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -2.3618 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -2.6081 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -2.6500 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 3.0822 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 1.1260 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 0.1696 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 0.4065 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -2.6910 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -3.4259 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -1.8787 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -1.9317 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 2 0 8 5 2 0 9 8 1 0 11 10 2 0 12 10 1 0 14 13 2 0 16 15 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 2 1 0 21 1 1 0 22 2 2 0 23 5 1 0 24 23 2 0 24 6 1 0 25 7 1 0 26 25 2 0 26 23 1 0 27 26 1 0 27 8 1 0 28 10 1 0 28 9 1 0 28 3 1 0 29 13 1 0 29 12 1 0 30 14 1 0 30 12 2 0 31 30 1 0 32 31 1 0 33 32 1 0 33 20 1 0 34 33 2 0 34 15 1 0 35 17 2 0 35 16 1 0 36 19 1 0 36 18 2 0 37 1 1 0 38 1 1 0 39 1 1 0 3 40 1 6 41 4 1 0 42 4 1 0 43 6 1 0 44 7 1 0 45 9 1 0 46 9 1 0 47 13 1 0 48 14 1 0 49 15 1 0 50 17 1 0 51 18 1 0 52 20 1 0 53 21 1 0 54 24 1 0 55 25 1 0 56 27 1 0 57 31 1 0 58 31 1 0 59 32 1 0 60 34 1 0 M END > (852) 83P_5U9D_A_701 > (852) -1003170.5463717905 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 1.5747 -0.6852 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.1556 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -1.9529 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -0.0200 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 0.1717 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -0.8961 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -1.9688 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 -2.9324 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 -1.8701 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -2.2450 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -0.5215 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -0.0918 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 1.1293 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.0210 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 3.2608 0.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 1.5839 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.3247 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2131 -1.0965 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 1.5817 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 2.7796 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.6805 -0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 1.1625 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9057 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -1.3960 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -0.8045 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -2.7734 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 0.8492 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 0.9959 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7646 -0.9020 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.7922 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -3.9136 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -2.9549 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -2.7165 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 -1.8477 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -3.1017 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -1.4206 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -2.5205 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -0.7166 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 3.4533 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 2.2593 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 1.2054 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 2.1761 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 6 5 1 0 6 3 2 0 7 3 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 17 11 1 0 17 4 1 0 18 4 2 0 19 13 1 0 20 19 2 0 21 19 1 0 21 1 1 0 22 21 1 0 22 2 1 0 23 7 2 0 23 2 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 10 1 0 38 12 1 0 39 15 1 0 40 16 1 0 41 22 1 0 42 22 1 0 M END > (853) 83S_5UC4_B_301 > (853) -637930.5899923648 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 2.6310 -1.7996 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -1.2254 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 0.0791 -0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 0.8685 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 2.2396 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 2.3512 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.9298 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -1.8581 -0.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -3.0246 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.6772 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 -1.9113 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -1.3639 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -1.8778 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -1.3697 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 -0.5547 0.4881 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 0.7183 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 1.5386 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 2.8238 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 1.1763 -0.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 2.4159 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 3.2888 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 0.9288 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.3880 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 3.0377 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 2.2466 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 2.6259 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 3.0772 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 0.8302 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 0.6810 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.3030 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -3.5482 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -3.6667 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -3.6208 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -2.5620 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -1.0520 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -2.1793 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -0.7417 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0116 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -2.4962 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -0.8055 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 -2.2094 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 1.1814 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 3.4676 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 2.7095 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 4.2904 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 14 1 0 15 12 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 4 1 0 23 4 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 14 1 0 41 14 1 0 42 17 1 0 43 18 1 0 44 20 1 0 45 21 1 0 M END > (854) 841_5EZH_A_302 > (854) -576714.7923034374 $$$$ RDKit 3D 38 42 0 0 0 0 0 0 0 0999 V2000 3.0718 -2.1995 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.0765 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 3.6002 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -3.4426 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 3.3108 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -2.3595 1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -0.4399 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -1.7458 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 0.4071 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 1.2080 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 2.5438 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -3.5108 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -1.1620 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 1.9687 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 -1.6372 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7387 -0.5330 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 2.5052 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -1.8345 -1.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -0.5365 -1.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 0.9671 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 1.2603 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -1.0919 0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.8459 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -1.4020 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 1.5859 0.0563 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 4.6019 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -4.2932 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 4.0715 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.4342 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6851 -2.4460 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2973 -1.6096 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 -0.6464 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -4.4463 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.2522 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 -1.4233 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -2.2641 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 0.4058 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4251 1.6248 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 3 2 0 10 9 2 0 11 3 1 0 12 6 1 0 12 4 2 0 13 6 2 0 14 5 1 0 15 8 1 0 16 15 1 0 16 8 1 0 16 7 1 0 17 11 2 0 17 10 1 0 18 1 2 0 19 18 1 0 19 2 2 0 20 14 2 0 21 20 1 0 21 11 1 0 21 9 1 0 22 13 1 0 22 2 1 0 22 1 1 0 23 10 1 0 23 7 1 0 24 7 2 0 25 14 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 12 1 0 34 13 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 23 1 0 M END > (855) 84M_5UAB_A_1401 > (855) -925554.1947859282 $$$$ RDKit 3D 50 55 0 0 0 0 0 0 0 0999 V2000 -0.3741 4.1783 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 2.2544 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.5465 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 2.1305 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 2.8118 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 0.2853 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -3.4866 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -2.3669 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 0.6467 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 3.1513 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 -1.9267 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 2.6878 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 2.0710 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.9238 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 0.8375 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 -2.0623 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -2.8737 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -3.2189 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -0.7908 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6956 -0.1869 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 -0.7251 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 4.4174 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -0.0449 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -2.8777 -1.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 -1.0495 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -1.8152 1.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -2.0591 0.5039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.2466 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -0.8990 0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -1.8278 -0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -0.0004 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 4.9831 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 1.2421 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -0.8977 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -4.1265 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 0.7844 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 1.4894 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 3.6422 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 3.6531 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 2.1031 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -1.5318 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -2.7418 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 3.6308 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 2.5052 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 0.4983 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -3.6378 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 0.0902 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 -0.6399 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -1.5092 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -2.3994 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 2 2 0 5 1 1 0 11 8 1 0 12 4 2 0 13 12 1 0 14 6 2 0 14 4 1 0 15 13 2 0 15 6 1 0 16 3 2 0 17 7 1 0 18 8 1 0 18 7 2 0 20 9 1 0 21 19 1 0 21 20 1 0 21 9 1 0 22 1 2 0 23 15 1 0 24 17 2 0 24 16 1 0 25 23 2 0 26 8 2 0 27 26 1 0 27 17 1 0 27 3 1 0 28 22 1 0 28 10 1 0 28 2 1 0 29 25 1 0 29 11 1 0 29 6 1 0 30 19 1 0 30 16 1 0 31 19 2 0 32 1 1 0 33 2 1 0 34 3 1 0 35 7 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 11 1 0 42 11 1 0 43 12 1 0 44 13 1 0 45 14 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 30 1 0 M END > (856) 84P_5UAD_A_1401 > (856) -866314.258314152 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 1.3880 -0.4423 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.1093 1.1648 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.6962 0.6276 2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 0.7078 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 1.9040 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 3.1033 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 3.3004 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 2.0165 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.8644 -1.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8994 -0.4834 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -1.5232 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -0.3609 -0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -1.5612 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -1.7700 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -1.6430 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -1.2290 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -0.8111 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 -0.3486 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 -0.2976 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -0.7108 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -1.1715 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 1.6893 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 2.0908 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 2.9056 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 3.9970 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 4.1199 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 3.5635 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 1.7701 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 2.1288 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 1.0705 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -1.4203 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -2.4006 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -2.7414 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 -0.9939 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 -1.7126 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -2.1153 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -2.2352 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -0.8379 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -0.0254 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.0630 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -0.6726 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.4876 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 2 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 9 30 1 6 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 15 1 0 38 17 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 M END > (857) 854_4FN2_A_300 > (857) -840110.9866330965 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.6678 -0.6379 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 0.6244 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 1.8763 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 3.0115 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 2.8689 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 1.5795 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 0.4905 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 1.3627 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.0827 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.1918 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -2.6467 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -3.8742 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -5.0386 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -5.0614 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -3.8969 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -2.6641 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 0.8590 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 0.6940 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 1.7860 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 3.0822 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 3.2777 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 2.1751 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 2.4071 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -1.4944 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 -0.6881 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -1.4932 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -0.6716 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5583 1.9486 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 3.9941 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 3.7139 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -3.9141 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -6.0054 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -3.9558 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -1.7433 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -0.2949 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 1.6492 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 3.9278 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 4.2653 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -1.6568 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 8 2 0 10 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 10 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 22 17 1 0 23 22 2 0 23 8 1 0 24 11 1 0 24 10 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 12 1 0 32 13 1 0 33 15 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 24 1 0 M END > (858) 855_3HMM_A_857 > (858) -632245.2778141483 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -7.7255 -0.9756 -1.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 -0.5863 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 -0.1018 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -0.7283 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -0.2544 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 0.8320 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 1.4362 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 2.4849 1.8813 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 0.9989 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -0.9604 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.3534 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.1325 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -2.5666 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -2.7633 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -3.9944 0.4223 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -2.6483 2.0553 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -0.5978 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 -1.6323 0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2873 -2.1151 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 0.7028 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 1.4820 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 0.9634 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 1.4319 -0.8895 S 0 0 0 0 0 6 0 0 0 0 0 0 3.3229 2.5597 -1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 0.4245 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 2.1146 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 1.0814 1.6868 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 2.8848 1.1522 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -1.5808 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 1.1974 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 1.4927 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -3.2297 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -2.7914 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -1.2636 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -1.4424 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 2.4880 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 1.5702 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 2.6894 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 3 1 0 9 7 2 0 10 5 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 12 1 0 18 17 1 0 18 14 1 0 19 18 1 0 20 17 2 0 21 20 1 0 22 21 2 0 22 11 1 0 23 20 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 26 1 0 28 26 1 0 29 4 1 0 30 6 1 0 31 9 1 0 32 13 1 0 33 13 1 0 18 34 1 1 35 19 1 0 36 21 1 0 37 22 1 0 38 26 1 0 M END > (859) 86D_5UFP_A_401 > (859) -1197235.592733852 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 1.7849 2.3048 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 2.2265 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -0.7071 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 1.0007 2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -2.0670 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -1.2836 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -1.9142 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -0.7406 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -1.3637 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -1.9514 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 2.4161 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 0.6721 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -0.7301 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -2.6337 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -1.3176 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -3.0160 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -0.3342 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 0.2631 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 0.3243 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 1.3998 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 1.1562 1.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -0.8719 0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 3.0023 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9082 0.4872 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 1.6658 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -2.5211 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 1.3987 -1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 0.6043 0.0219 S 0 0 0 0 0 6 0 0 0 0 0 0 1.8552 3.1307 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 0.0664 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 1.8403 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 1.0105 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 -0.2705 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -1.3858 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -2.4428 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 2.3978 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 2.2093 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 3.4026 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 1.6245 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 0.5971 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -0.1439 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -0.2629 -3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -3.3810 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.3103 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -4.0587 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 0.7054 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.5256 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -1.5910 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 3 1 0 9 8 2 0 10 9 1 0 10 7 2 0 13 8 1 0 14 6 2 0 15 13 2 0 15 7 1 0 16 14 1 0 16 5 2 0 17 6 1 0 17 3 2 0 19 18 2 0 19 3 1 0 20 19 1 0 20 1 2 0 21 18 1 0 21 4 1 0 21 2 1 0 22 6 1 0 23 2 2 0 26 7 1 0 26 5 1 0 27 20 1 0 27 11 1 0 28 24 2 0 28 25 2 0 28 22 1 0 28 12 1 0 29 1 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 8 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 12 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 17 1 0 47 18 1 0 48 22 1 0 M END > (860) 87D_5UEW_A_501 > (860) -1040981.4228837551 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 2.7500 0.6860 2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.5935 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 1.4185 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -0.0277 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 0.9343 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -1.3563 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 2.0141 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 2.0472 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -1.9948 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -0.7158 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -1.4271 -2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -1.3629 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 2.8749 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 3.2319 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 1.3301 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -0.0974 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 1.5435 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 2.2711 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 0.7356 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -1.9825 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 -3.2079 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -3.2737 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -1.1571 -1.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -3.8019 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 1.1549 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -3.9001 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -0.8514 1.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 -0.0435 1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 2.6790 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 0.1077 2.3468 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 2.6920 -1.3408 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -0.3085 0.6452 S 0 0 0 0 0 6 0 0 0 0 0 0 2.5189 0.1492 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.4336 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 1.4551 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 0.7583 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -1.5378 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7546 0.2219 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 -1.3674 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -0.5093 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 -2.3915 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 -1.4585 -3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -0.6497 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 -1.4712 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 -2.3227 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 3.6257 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 4.2577 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 1.2977 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -3.7704 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -4.7096 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 1.8906 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 8 7 2 0 8 3 1 0 9 6 1 0 12 10 1 0 14 13 1 0 15 7 1 0 15 1 2 0 16 6 1 0 16 5 1 0 16 4 2 0 17 13 2 0 17 2 1 0 18 14 2 0 18 5 1 0 19 3 2 0 19 1 1 0 20 6 2 0 21 9 2 0 22 20 1 0 23 20 1 0 23 11 1 0 23 4 1 0 24 22 1 0 24 21 1 0 25 17 1 0 26 22 2 0 29 18 1 0 29 7 1 0 30 19 1 0 31 8 1 0 32 28 2 0 32 27 2 0 32 25 1 0 32 12 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 11 1 0 42 11 1 0 43 11 1 0 44 12 1 0 45 12 1 0 46 13 1 0 47 14 1 0 48 15 1 0 49 21 1 0 50 24 1 0 51 25 1 0 M END > (861) 87G_5UEO_B_501 > (861) -1201002.380276468 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -2.4759 -2.5504 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -1.7293 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -2.1986 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -2.9462 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -0.2933 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 0.5820 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -2.1326 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 0.3342 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 0.0196 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 1.3601 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 1.8154 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 -1.3696 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -1.3424 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -1.8143 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -0.6790 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 1.6926 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 -1.2152 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -2.0349 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 2.0914 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 2.1851 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 3.1779 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 0.4640 2.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 1.2737 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 1.4777 1.6814 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -0.7987 0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 3.1018 0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 0.9452 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 0.2348 -1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -2.5173 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 0.5530 -0.5526 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.2668 -3.2774 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -1.7184 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -2.5382 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -3.9812 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 0.7440 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -0.7918 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4074 0.4745 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 2.1404 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6874 1.1139 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 1.9333 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 2.7285 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -1.0528 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -1.0187 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -1.8527 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 3.8946 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 3.6878 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 2.7750 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 1.3155 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 1.7582 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 -1.5343 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 3 1 0 7 2 2 0 8 6 2 0 9 6 1 0 11 10 1 0 13 12 2 0 13 2 1 0 14 12 1 0 14 3 2 0 15 8 1 0 15 5 1 0 16 6 1 0 17 5 2 0 17 1 1 0 18 15 2 0 18 4 1 0 19 16 2 0 20 16 1 0 21 19 1 0 22 9 2 0 23 19 1 0 23 8 1 0 24 22 1 0 24 20 1 0 25 17 1 0 26 20 2 0 29 18 1 0 29 7 1 0 30 28 2 0 30 27 2 0 30 25 1 0 30 11 1 0 31 1 1 0 32 2 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 11 1 0 42 12 1 0 43 13 1 0 44 14 1 0 45 21 1 0 46 21 1 0 47 21 1 0 48 23 1 0 49 24 1 0 50 25 1 0 M END > (862) 87M_5UEQ_A_501 > (862) -1086443.6617914003 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -2.5912 -2.6836 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.6098 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.5941 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -3.1603 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -0.4520 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 1.7178 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -2.3320 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 0.0274 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 2.9728 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 2.9255 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 0.6632 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 1.7527 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -1.3646 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.1271 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -1.1103 2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -0.9157 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 1.2738 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -1.3170 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -2.2923 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 0.7259 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 2.0819 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 3.7874 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -0.2735 -1.5354 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -0.8133 -0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 3.3704 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 0.4914 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 1.0907 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -2.8356 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 0.6563 0.2959 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.4169 -3.3678 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -3.2033 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -1.3986 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -4.2148 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 0.6027 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 2.2641 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 3.5635 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 0.5450 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 1.5815 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -0.1835 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 1.4105 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 2.7551 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.7067 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -0.9757 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -2.3418 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -0.5299 3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 2.7501 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.4474 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 4.4447 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 4.4231 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -1.1308 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -1.4972 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 3 1 0 7 2 2 0 9 6 1 0 14 13 2 0 14 2 1 0 15 13 1 0 15 3 2 0 16 8 1 0 16 5 1 0 17 8 2 0 17 6 1 0 18 5 2 0 18 1 1 0 19 16 2 0 19 4 1 0 20 11 1 0 20 6 2 0 21 17 1 0 21 10 1 0 22 10 1 0 22 9 1 0 23 20 1 0 23 8 1 0 24 18 1 0 25 9 2 0 28 19 1 0 28 7 1 0 29 26 2 0 29 27 2 0 29 24 1 0 29 12 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 13 1 0 44 14 1 0 45 15 1 0 46 21 1 0 47 21 1 0 48 22 1 0 49 22 1 0 50 23 1 0 51 24 1 0 M END > (863) 87P_5UER_A_501 > (863) -1042378.9864987646 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 2.3844 1.2454 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -1.0606 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 0.8303 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 0.0153 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 0.1704 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -1.1863 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 0.3147 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 1.3919 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -0.9104 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -0.1249 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 0.7618 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -2.3444 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -1.3403 0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 2.1136 -0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 0.1173 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 2.0862 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -2.0211 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 1.8837 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 0.4296 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 2.3509 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -1.7544 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -3.0400 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -2.8804 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -1.9823 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -2.2242 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 2.5631 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 2.6685 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 4 1 2 0 5 3 1 0 6 5 2 0 8 7 2 0 8 1 1 0 9 7 1 0 9 2 2 0 10 4 1 0 10 3 2 0 11 5 1 0 12 6 1 0 13 10 1 0 13 6 1 0 14 11 1 0 15 11 2 0 16 1 1 0 17 2 1 0 18 3 1 0 19 7 1 0 20 8 1 0 21 9 1 0 22 12 1 0 23 12 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 14 1 0 M END > (864) 87V_5UET_A_501 > (864) -407705.17733770964 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -2.9303 -4.4751 -0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -3.8533 0.0292 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.1369 -4.1913 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -4.2245 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -2.0745 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 -1.2645 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 0.1084 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.5380 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -0.1656 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 0.6743 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 2.1295 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 2.7003 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 2.1576 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 3.2139 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 4.4028 -0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 4.0815 -0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 4.9200 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 4.3887 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 3.0028 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 3.1586 0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 2.0447 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 2.2417 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 1.1732 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -0.1418 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -0.3219 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 0.7409 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -1.2451 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -2.4310 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -2.3389 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 -2.1683 -1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1929 -1.0089 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.0755 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -3.8892 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -3.7051 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -5.2956 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -1.7229 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 0.7441 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -2.2052 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.2690 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 5.9741 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 5.0467 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 2.6112 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 4.0621 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 3.2463 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 1.3835 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.3160 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 0.5746 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -2.5502 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 -3.3011 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -1.4937 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -3.2594 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8908 -0.1176 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 -0.9753 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -1.9560 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -0.1929 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 14 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 24 1 0 28 27 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 27 1 0 32 31 1 0 33 4 1 0 34 4 1 0 35 4 1 0 36 6 1 0 37 7 1 0 38 8 1 0 39 9 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 44 22 1 0 45 23 1 0 46 25 1 0 47 26 1 0 48 28 1 0 49 28 1 0 50 29 1 0 51 29 1 0 52 31 1 0 53 31 1 0 54 32 1 0 55 32 1 0 M END > (865) 88A_4AQC_A_2001 > (865) -1122566.2741549297 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.6452 -0.2226 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 0.5062 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 2.0030 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -0.6057 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.5999 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 0.6717 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 0.4027 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.6263 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 1.8770 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 2.5425 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -2.6999 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 0.6942 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.8040 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -0.0117 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -1.6499 -0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 0.5971 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 2.1815 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 2.5077 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 1.5964 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -0.1871 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 2.1942 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 2.1636 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 3.6237 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 2.3436 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -3.3983 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -2.2814 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -3.2518 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 1.5188 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6660 0.8136 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -0.2396 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -2.6895 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 1 2 0 7 4 2 0 7 1 1 0 8 4 1 0 9 7 1 0 10 9 1 0 10 3 1 0 11 5 1 0 12 6 1 0 13 5 1 0 13 4 1 0 14 2 2 0 15 8 2 0 16 8 1 0 16 6 1 0 17 3 1 0 18 3 1 0 19 6 1 0 20 6 1 0 21 9 1 0 22 9 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 12 1 0 31 13 1 0 M END > (866) 88P_5UEP_A_501 > (866) -468931.0659819615 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -1.5091 1.9442 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 1.3988 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -0.8534 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.0971 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 0.0098 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 -0.2981 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7236 0.4842 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -1.7068 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 1.1340 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 0.5786 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.7585 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -1.0589 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 1.4762 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 1.9105 0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -0.4356 0.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 -0.0689 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 -2.7137 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 1.4972 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -1.1113 0.0231 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 3.0102 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 2.0385 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 -1.9190 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5775 0.0471 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 0.1250 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 1.6236 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.8064 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -1.2651 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -0.5407 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -1.7878 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 2.8632 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 1.7268 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 0.3169 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -0.3972 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 3 2 0 5 2 1 0 6 4 2 0 6 3 1 0 10 7 1 0 11 8 1 0 12 11 1 0 13 7 2 0 13 4 1 0 14 9 1 0 15 8 1 0 15 5 1 0 16 12 1 0 16 9 1 0 17 8 2 0 18 9 2 0 19 7 1 0 19 6 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 10 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 14 1 0 31 14 1 0 32 15 1 0 33 16 1 0 M END > (867) 88S_4AJJ_B_1332 > (867) -774396.6242847079 $$$$ RDKit 3D 39 40 0 0 0 0 0 0 0 0999 V2000 0.3132 -1.8899 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 1.9227 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.9868 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -2.6744 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 0.3370 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.0619 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 1.1946 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 0.2739 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 0.0168 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 1.6137 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -1.5713 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -0.3939 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 1.3306 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 -0.1677 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 0.8762 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -2.1441 -1.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 1.2256 0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -1.0141 -0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 2.1351 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -1.5915 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -0.7125 1.2531 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -1.9813 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.8365 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -2.2724 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 2.5277 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 2.6414 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -2.6089 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -3.7288 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -0.2871 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 -1.4660 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 0.1431 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -0.1736 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 1.6903 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 1.8993 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -0.3783 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -0.4636 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -2.0301 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 0.6474 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -0.8465 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 1 1 0 6 2 1 0 7 5 2 0 7 3 1 0 8 6 2 0 8 5 1 0 12 9 1 0 13 10 1 0 14 13 1 0 15 9 2 0 15 6 1 0 16 11 1 0 16 4 1 0 17 10 1 0 17 7 1 0 18 14 1 0 18 11 1 0 19 10 2 0 20 11 2 0 21 9 1 0 21 8 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 4 1 0 29 5 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 14 1 0 37 16 1 0 38 17 1 0 39 18 1 0 M END > (868) 88W_4AJL_C_1336 > (868) -823762.11377344 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 3.8806 0.5113 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -0.9130 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.2482 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -0.2116 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.7508 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 1.0885 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 -2.1997 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -1.6980 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -0.6966 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -1.4676 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -0.0376 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.7353 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 2.2510 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.1725 -0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.9856 0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 -0.0596 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 1.2874 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.9356 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -2.8043 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -2.3712 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -2.4909 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -2.6491 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -0.8593 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 -2.2328 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 1.9598 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 3.0818 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 2.5915 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 1.9828 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 1.9372 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 2.5320 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 3 1 0 5 1 2 0 6 4 2 0 9 8 2 0 9 1 1 0 10 8 1 0 10 3 2 0 11 3 1 0 11 2 2 0 12 7 1 0 12 4 1 0 13 6 1 0 14 11 1 0 14 6 1 0 15 5 1 0 16 12 2 0 17 1 1 0 18 2 1 0 19 7 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 13 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 15 1 0 M END > (869) 88Y_5UEV_A_501 > (869) -432382.39989339776 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 5.7761 -0.4037 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -0.5521 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 0.0272 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.7285 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 1.2566 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 1.0859 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 1.6259 0.6528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 3.0628 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 0.9626 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 1.6159 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 0.9428 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 1.4812 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -0.4345 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -1.1114 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.4951 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 -3.2556 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -2.6386 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.2766 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -0.4837 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 0.3932 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -0.1464 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 -0.7736 -2.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 -0.9196 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 0.6499 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -0.8623 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 0.8683 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 1.7780 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 3.3253 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 3.3958 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 3.5839 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.6856 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 -2.9361 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -4.3252 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -3.2271 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -0.8131 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.2683 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -1.1573 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -1.3284 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 19 9 1 0 20 6 1 0 21 20 2 0 21 3 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 4 1 0 27 5 1 0 28 8 1 0 29 8 1 0 30 8 1 0 31 10 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 20 1 0 37 22 1 0 38 22 1 0 M END > (870) 890_5XKG_B_504 > (870) -623310.7590043801 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.2559 0.6321 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 1.6216 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 0.9705 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -2.4613 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -1.0905 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -1.4254 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.6475 -0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.1405 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.3273 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.2471 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.0002 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 1.5862 0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 3.0266 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 0.9486 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 1.5241 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -0.4016 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 -3.2263 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.6258 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -1.2777 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.4840 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 1.1907 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 0.8253 1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 2.6856 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 -2.8881 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -1.7168 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -2.3224 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -0.8499 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -0.9094 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 0.1029 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 3.5371 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 3.3194 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 3.3418 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -4.2859 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -3.2161 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.8253 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 1.7544 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 0.3617 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 2 0 7 6 1 0 8 7 1 0 8 1 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 14 2 2 0 15 3 2 0 16 5 1 0 16 3 1 0 17 4 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 5 1 0 21 11 2 0 21 1 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 6 1 0 26 6 1 0 27 6 1 0 28 9 1 0 29 10 1 0 30 13 1 0 31 13 1 0 32 13 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 21 1 0 37 22 1 0 M END > (871) 89C_5XKH_B_504 > (871) -635784.8166611776 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 1.4547 -1.2104 -2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 0.5551 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.8994 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -2.6935 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -1.0600 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.7641 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 0.4171 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 0.2470 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 2.7877 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.0852 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 1.8037 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -2.8387 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 -0.5819 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -1.7802 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 -0.4932 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 0.9286 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 1.2571 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 -1.1501 3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 1.7313 -0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 1.8986 -0.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 1.4462 0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.6818 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -0.4782 2.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -0.6385 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 0.4664 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 2.8633 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -3.2723 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 -0.3818 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.0570 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 2.2591 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 3.1182 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 3.6409 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -2.1861 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 2.6974 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -3.5385 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -1.5629 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -0.4433 3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.6817 3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -1.8634 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 3 2 0 8 7 2 0 10 1 1 0 11 3 1 0 11 2 2 0 12 10 2 0 12 4 1 0 13 2 1 0 14 5 1 0 14 4 2 0 15 13 2 0 15 6 1 0 16 8 1 0 16 6 1 0 17 7 1 0 19 16 2 0 20 19 1 0 20 17 1 0 20 9 1 0 21 17 2 0 22 15 1 0 22 14 1 0 23 18 1 0 23 8 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 18 1 0 38 18 1 0 39 18 1 0 M END > (872) 89G_5UEZ_A_501 > (872) -647218.1077077565 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.0478 -1.2543 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 0.5150 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -0.2858 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 1.0960 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -0.1564 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -0.1271 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.5871 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -1.4006 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 0.3632 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 1.1183 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -2.5643 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 3.5419 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -1.2688 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -1.2707 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 2.2625 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -0.2431 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -1.8855 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 1.2337 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 1.9964 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -0.6997 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 -2.1515 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 0.9864 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -3.3175 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -2.7478 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -2.5795 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 4.2977 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 3.7988 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 3.5499 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 2.1445 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 3 1 0 6 4 1 0 8 7 2 0 8 1 1 0 9 7 1 0 9 2 2 0 10 5 1 0 10 4 2 0 13 5 2 0 14 13 1 0 14 11 1 0 14 6 1 0 15 12 1 0 15 10 1 0 16 6 2 0 17 1 1 0 18 2 1 0 19 4 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 24 11 1 0 25 11 1 0 26 12 1 0 27 12 1 0 28 12 1 0 29 15 1 0 M END > (873) 89J_5UF0_A_501 > (873) -442433.288751098 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 0.8950 1.9283 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 0.6634 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6720 -0.3736 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 -0.1423 -0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.5341 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.4410 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 0.0597 0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8896 0.5372 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 0.3292 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -0.3125 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 1.9988 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.7033 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 -1.8869 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -1.9891 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 1.4259 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.0577 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 1.4176 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -0.0944 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 7 2 1 0 7 8 1 1 9 7 1 0 10 9 1 0 11 1 1 0 2 12 1 6 13 6 1 0 14 6 1 0 15 8 1 0 16 9 1 0 17 9 1 0 18 10 1 0 M END > (874) 89Y_5UHZ_A_402 > (874) -358846.6012841381 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 3.9078 -3.2241 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 2.8904 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 1.7305 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -0.1555 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 1.1520 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 1.3120 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -2.5329 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3621 4.0889 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 2.7136 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 2.1998 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.5731 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.7297 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 -1.7841 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -3.0241 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -2.1751 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -0.9301 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 3.8384 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 2.0907 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.4380 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -0.5450 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 0.1768 -2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -1.9931 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -2.0539 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 -0.6348 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 0.8403 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.9841 1.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 1.6766 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 3.3184 -0.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.5215 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 0.2978 2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 -1.1522 -2.6464 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -1.8240 1.2422 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -4.1978 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 3.4751 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 2.1295 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 2.4419 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 2.2450 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -3.6198 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 4.0788 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 4.4559 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 4.7653 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -1.6171 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -3.8405 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -2.3306 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.1073 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 4.7752 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 4.0691 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 0.1927 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 0.0175 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -2.1239 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -2.5739 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 -0.3360 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 9 8 1 0 10 9 2 0 10 2 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 1 2 0 15 1 1 0 16 15 2 0 16 12 1 0 17 2 1 0 18 5 1 0 18 3 2 0 19 3 1 0 20 19 2 0 20 4 1 0 21 6 2 0 22 20 1 0 22 7 1 0 23 7 1 0 25 11 2 0 25 10 1 0 26 24 1 0 26 23 1 0 27 11 1 0 27 9 1 0 28 18 1 0 28 17 1 0 29 23 2 0 30 24 2 0 31 21 1 0 31 4 1 0 32 24 1 0 32 7 1 0 33 1 1 0 34 2 1 0 35 2 1 0 36 3 1 0 37 6 1 0 7 38 1 6 39 8 1 0 40 8 1 0 41 8 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 19 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 26 1 0 M END > (875) 8A7_5UGM_B_501 > (875) -1339416.5902148376 $$$$ RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 5.8322 -0.0406 0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 -1.0948 0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 1.1028 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 0.4373 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -0.4362 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 0.1519 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.3882 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.0590 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 0.0137 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 0.1504 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 0.0356 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 0.7433 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -0.0504 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 -0.9505 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 0.7015 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.4474 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -0.4616 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -1.4692 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -0.1807 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 1.2160 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 0.0581 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 -1.4791 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.7548 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 1.0822 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 0.7814 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -1.0158 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.6379 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 1.1256 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 3 1 0 11 2 2 0 12 1 1 0 13 1 1 0 14 1 1 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 M CHG 2 1 1 3 -1 M END > (876) 8AC_3QXX_A_221 > (876) -326634.5438601822 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 1.2575 -1.5170 -1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 2.0611 1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -0.8710 0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8096 -0.0985 -0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8791 -1.0042 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 0.3761 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 1.1180 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 1.3435 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 0.2448 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -2.1899 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.5769 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -0.5196 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 1.2674 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -3.3114 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -2.3270 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -0.2704 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 1.5105 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 0.7446 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 0.9917 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.9706 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 1.8775 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -0.2777 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 -0.7532 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 -1.6401 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -1.4624 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 0.7685 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 0.3043 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 1.8227 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 3.0916 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 3.2595 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 2.3134 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -3.0026 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -4.1726 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 -3.6126 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -3.2505 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -1.5205 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 -0.8787 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 2.3095 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 0.1236 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 1.1670 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 1.8546 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 3 1 0 6 5 1 0 7 4 1 0 8 7 2 0 8 6 1 0 9 4 1 0 10 3 1 0 11 8 1 0 12 9 2 0 12 1 1 0 13 9 1 0 13 2 1 0 14 10 1 0 15 10 2 0 16 12 1 0 17 13 2 0 18 17 1 0 18 16 2 0 19 18 1 0 20 1 1 0 21 2 1 0 3 22 1 1 4 23 1 6 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 11 1 0 30 11 1 0 31 11 1 0 32 14 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 19 1 0 M END > (877) 8CB_6E6M_A_201 > (877) -509571.94568476966 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 0.4340 -0.5815 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -1.8826 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.4605 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 2.1184 -0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 1.4727 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 2.1484 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 -1.0122 2.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 1.6660 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 0.3857 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -0.5447 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -1.7196 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 -1.9122 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 0.1081 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 2.3020 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 1.5085 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 0.1351 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -1.8091 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -0.5208 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 0.1911 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -0.0922 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 -2.4573 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -3.4962 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 3.0745 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 3.1790 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -0.3378 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -2.4671 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 -2.8210 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 0.8193 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 2.0655 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -0.3322 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 6 5 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 7 2 0 13 9 2 0 13 7 1 0 14 8 2 0 15 6 2 0 16 5 2 0 16 1 1 0 17 3 2 0 18 17 1 0 18 16 1 0 19 18 2 0 19 15 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 15 1 0 30 19 1 0 M END > (878) 8ET_5MZL_A_401 > (878) -513484.72049850243 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.3876 -1.8245 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -1.8351 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 2.9995 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -0.3167 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -1.5030 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -0.6251 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -2.9562 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.9365 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 2.1235 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 0.7887 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 0.2673 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 1.1076 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 2.4315 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -1.6239 0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9409 -0.7310 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 1.5090 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -1.9470 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 2.0263 -0.8322 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8525 -2.9928 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 0.7271 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -1.6762 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.5627 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -1.0547 -0.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 0.5964 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 2.6320 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -1.1948 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -2.2045 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 -2.5370 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -0.8781 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -2.0026 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -1.0728 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 3.2288 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 2.5526 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 3.9240 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -0.2033 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -2.3076 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -0.7416 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -3.1995 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -3.7797 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -2.8581 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 3.9711 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 0.1414 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 3.0888 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -2.5918 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 2.2598 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 0.9190 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 2.0021 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -2.2207 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 1.8148 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -3.9699 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -3.0065 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 1.3666 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 3.6378 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 1 1 0 15 14 1 0 17 2 1 0 18 3 1 0 19 17 1 0 19 2 1 0 20 18 1 0 20 4 1 0 21 7 1 0 21 6 2 0 21 5 1 0 22 20 2 0 22 6 1 0 23 17 1 0 23 14 1 0 23 11 1 0 24 16 1 0 24 15 1 0 24 12 1 0 25 18 1 0 25 9 1 0 26 15 2 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 7 1 0 41 8 1 0 42 10 1 0 43 13 1 0 14 44 1 6 45 16 1 0 46 16 1 0 47 16 1 0 48 17 1 0 18 49 1 6 50 19 1 0 51 19 1 0 52 22 1 0 53 25 1 0 M END > (879) 8F0_5XI4_A_201 > (879) -687025.0578386075 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -3.6076 0.3970 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 2.3819 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -2.7466 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 0.4975 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 1.6326 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 0.5942 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 2.9501 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -2.8408 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -2.0805 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 -0.8191 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -0.3105 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 -1.0790 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -2.3448 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 1.1226 0.8647 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8869 0.6040 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -1.1140 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 1.8415 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.8454 1.0906 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7897 3.2749 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.6061 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 1.7007 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -0.5469 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.9583 0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -0.5186 -0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -2.6185 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 1.1522 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 0.8092 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 0.5186 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -0.6643 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 2.0487 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 2.5255 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -3.6328 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 -3.0523 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -2.2110 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 0.4664 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 2.4821 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 0.6237 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 3.6881 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 3.3861 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 2.7475 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -3.8257 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -0.2157 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -2.9580 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 2.1915 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 -2.0674 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -0.4226 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 -1.2664 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 1.6526 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 -1.5296 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 3.5492 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 4.0444 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -1.3920 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -3.4098 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 1 1 0 15 14 1 0 17 2 1 0 18 3 1 0 19 17 1 0 19 2 1 0 20 18 1 0 20 4 1 0 21 7 1 0 21 6 2 0 21 5 1 0 22 20 2 0 22 6 1 0 23 17 1 0 23 14 1 0 23 11 1 0 24 16 1 0 24 15 1 0 24 12 1 0 25 18 1 0 25 9 1 0 26 15 2 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 7 1 0 41 8 1 0 42 10 1 0 43 13 1 0 14 44 1 1 45 16 1 0 46 16 1 0 47 16 1 0 48 17 1 0 18 49 1 1 50 19 1 0 51 19 1 0 52 22 1 0 53 25 1 0 M END > (880) 8F9_5XI2_A_201 > (880) -687018.1792384291 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 4.5059 -0.3976 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -1.7522 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -2.6353 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -2.1551 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.8171 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -1.9486 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -3.3703 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 0.1919 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 2.1860 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 2.0334 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5612 3.2837 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 2.1205 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6019 1.7302 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 2.5100 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 0.3302 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -2.8380 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -1.7571 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -0.5621 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 0.4802 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 0.0810 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -3.2383 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -2.2399 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -0.9934 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -0.8614 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4756 0.1318 -0.3248 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 1.3727 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 1.5016 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 2.3168 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 2.7048 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 -2.0865 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -3.6709 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -4.3534 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 3.2513 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 1.2505 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 4.1070 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 3.0856 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 3.5843 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 3.1794 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 1.5488 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7061 1.9100 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 1.9214 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 2.1997 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 3.5728 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 2.3348 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -3.6128 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -3.2975 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 1.1072 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -4.1120 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 -2.2821 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 3.1386 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.4103 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 2.0210 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 11 10 1 0 13 12 1 0 14 13 1 0 15 1 1 0 15 13 1 0 16 4 1 0 17 16 1 0 17 6 1 0 18 17 1 0 18 5 1 0 19 18 2 0 20 5 2 0 20 1 1 0 21 7 2 0 21 6 1 0 22 7 1 0 23 22 2 0 23 8 1 0 24 23 1 0 24 6 2 0 25 8 2 0 26 25 1 0 26 9 2 0 27 10 1 0 27 9 1 0 27 8 1 0 28 10 1 0 29 28 1 0 30 2 1 0 31 3 1 0 32 7 1 0 33 9 1 0 10 34 1 1 35 11 1 0 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 14 1 0 44 14 1 0 45 16 1 0 46 16 1 0 47 20 1 0 48 21 1 0 49 22 1 0 50 28 1 0 51 28 1 0 52 29 1 0 M END > (881) 8GY_5UOX_A_1000 > (881) -824827.3476566327 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 4.5529 0.1015 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -0.1549 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -1.5036 -0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -1.9258 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -3.2415 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.1015 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 0.2006 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 0.7069 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 2.0837 0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 2.4403 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.5457 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 1.2466 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 1.1849 0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7508 0.3682 1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.5828 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -0.0764 -0.6658 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4033 0.7409 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 -0.4056 0.7985 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6128 -1.8979 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -2.4546 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -2.1802 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -3.5281 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -3.9258 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 2.7275 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 2.2268 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -0.1708 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 1.3351 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 -0.9861 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 1.5712 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -0.1070 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -2.4549 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 -2.0037 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 -1.8765 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 14 1 0 19 18 1 0 20 19 1 0 21 3 1 0 22 5 1 0 23 5 1 0 24 9 1 0 13 25 1 1 26 15 1 0 27 15 1 0 16 28 1 6 29 17 1 0 18 30 1 1 31 19 1 0 32 19 1 0 33 20 1 0 M END > (882) 8HG_1XQP_A_257 > (882) -652334.4997440279 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 2.4223 -2.8910 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -0.5730 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -0.7975 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 2.8723 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 0.0859 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 1.1542 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 0.9533 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 -0.3147 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -1.1342 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -3.4589 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.4588 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 0.7045 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 1.1266 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 2.4309 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.7345 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 1.5192 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 0.2837 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -1.3307 -0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.3256 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -3.1419 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -1.7806 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 3.8647 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 2.1158 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 1.7586 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 -0.5308 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -1.9952 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -4.5378 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -3.0297 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -3.2285 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -1.0866 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 3.0069 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 5 2 0 7 6 1 0 8 7 2 0 9 5 1 0 10 1 1 0 11 2 1 0 11 1 1 0 12 2 1 0 13 12 1 0 14 13 2 0 14 4 1 0 15 12 1 0 15 4 2 0 16 15 1 0 17 16 2 0 17 5 1 0 17 3 1 0 18 9 2 0 18 8 1 0 19 1 1 0 20 1 1 0 21 3 1 0 22 4 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 14 1 0 M END > (883) 8HH_5N1X_D_201 > (883) -487889.6586013333 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 -2.2981 0.3816 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 0.9307 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 0.6868 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 1.2875 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 0.7016 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 0.9434 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 2.1288 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 1.2607 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 0.4498 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9996 -0.4510 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -0.7658 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -0.6071 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -0.4293 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3881 -2.6176 -0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4956 -1.6332 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1631 0.5829 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1875 -1.8243 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 1.2862 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 0.6383 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 2.4534 0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 0.6555 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 1.9441 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -0.2284 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.0561 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 0.3652 -0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9003 -0.6882 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 -1.1453 -1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 -1.3296 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9607 -0.3700 1.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 -2.2593 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7647 -2.1427 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -0.6020 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 2.0070 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 0.4589 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.3877 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 1.1364 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 2.3689 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 -0.3709 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 1.1638 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.5342 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7481 2.0243 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 3.1367 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0561 -0.4029 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -1.2734 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -1.4362 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5282 1.4920 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8467 -2.7420 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 2.2764 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 2.7909 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -1.0880 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7624 0.0596 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -2.7993 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 -1.6948 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 -2.9707 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4569 -2.9065 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4850 -1.4957 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 -2.6105 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 1 1 0 11 9 1 0 12 11 2 0 15 14 1 0 15 10 1 0 16 10 2 0 16 9 1 0 17 15 2 0 17 11 1 0 18 9 2 0 19 18 1 0 19 12 1 0 19 8 1 0 20 8 2 0 21 13 2 0 21 1 1 0 22 21 1 0 22 7 2 0 23 13 1 0 24 23 2 0 24 7 1 0 24 4 1 0 25 2 1 0 25 6 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 28 1 0 30 28 1 0 31 28 1 0 32 1 1 0 33 2 1 0 34 2 1 0 35 3 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 5 1 0 40 6 1 0 41 6 1 0 42 7 1 0 43 10 1 0 44 12 1 0 45 13 1 0 46 16 1 0 47 17 1 0 48 18 1 0 49 22 1 0 50 23 1 0 51 29 1 0 52 30 1 0 53 30 1 0 54 30 1 0 55 31 1 0 56 31 1 0 57 31 1 0 M END > (884) 8HV_5UPF_B_501 > (884) -891687.447052667 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 4.7212 0.7232 -1.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 1.4191 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 1.8576 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 1.6243 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 1.6385 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.6156 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -1.5491 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -1.2587 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -2.3704 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 0.8953 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 0.4575 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1793 -0.7318 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -1.3006 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -0.9734 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 2.5546 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5557 -0.0934 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -1.6737 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -2.2801 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -1.8565 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -1.1716 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.7795 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 0.5471 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 0.9506 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 0.7303 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 -0.0578 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -0.7523 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 -0.0220 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8667 -0.6789 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 0.5282 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 1.0864 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -0.1078 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 2.3768 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 1.9594 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 1.6320 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 0.0842 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -2.0097 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -2.0925 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -0.8610 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -2.8416 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 1.7683 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8922 0.8626 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1590 -1.1848 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 -2.2055 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -1.7749 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 0.4752 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6444 -0.0734 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -2.6913 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -1.9249 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -0.7091 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.4770 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.0455 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 1.1586 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7061 1.9918 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 2 1 0 5 1 1 0 6 1 1 0 12 11 1 0 13 12 2 0 15 5 2 0 16 7 1 0 16 6 1 0 17 7 1 0 18 17 1 0 18 9 2 0 19 9 1 0 19 8 2 0 20 17 2 0 20 8 1 0 21 2 1 0 22 21 2 0 23 22 1 0 23 4 2 0 24 23 1 0 25 24 1 0 26 25 2 0 27 25 1 0 27 14 1 0 27 10 1 0 28 13 1 0 28 14 2 0 29 28 1 0 29 10 2 0 30 29 1 0 30 11 2 0 31 1 1 0 32 3 1 0 33 4 1 0 34 6 1 0 35 6 1 0 36 7 1 0 37 7 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 11 1 0 42 12 1 0 43 13 1 0 44 14 1 0 45 16 1 0 46 16 1 0 47 18 1 0 48 19 1 0 49 20 1 0 50 21 1 0 51 22 1 0 52 24 1 0 53 30 1 0 M END > (885) 8HY_5UPE_B_501 > (885) -804556.8072046905 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 0.2657 -1.1812 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 0.9422 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -2.5274 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 0.7461 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -2.1880 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -0.8018 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.0515 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -0.0415 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 1.6380 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 1.7283 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.2906 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 1.2882 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 1.1503 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -3.0210 0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 2.4315 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.7534 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.7527 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -1.2453 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 -0.8358 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 0.0538 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 0.5122 0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 0.1178 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 0.5241 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 0.1730 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0033 1.3630 0.7977 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 1.9462 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 1.0120 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -3.2483 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9610 0.6700 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -0.7349 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 2.4198 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 2.3268 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 0.6913 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 0.9491 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 1.5127 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 1.7642 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1979 2.2781 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 -3.7035 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 -2.1605 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -1.9332 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.1801 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 0.5005 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 1.5715 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 1.5838 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 3.0362 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7471 1.6486 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 6 5 1 0 7 6 1 0 7 2 2 0 8 7 1 0 8 4 2 0 9 4 1 0 10 9 2 0 10 2 1 0 11 6 2 0 11 1 1 0 13 12 1 0 13 11 1 0 14 5 2 0 14 3 1 0 15 9 1 0 16 5 1 0 17 1 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 2 0 25 23 1 0 26 25 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 8 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 13 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 18 1 0 41 19 1 0 42 22 1 0 43 25 1 0 44 26 1 0 45 26 1 0 46 26 1 0 M END > (886) 8JP_5UQX_A_601 > (886) -718172.0897653868 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 1.8716 -2.2297 2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -0.7955 2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -1.1682 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -1.0653 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -1.1637 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -0.8961 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.7385 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -0.5824 -1.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -0.8705 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.9688 -2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -1.0851 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -1.1516 -1.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -0.5059 0.0864 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.5586 -0.8596 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -0.9166 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 1.3092 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 1.7157 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 1.9486 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 2.2441 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 2.3157 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 2.6155 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 2.1036 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 1.8034 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -2.8539 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -2.7462 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.3103 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -0.4403 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -0.9678 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -1.2886 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -0.7641 -3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -0.9463 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -1.1842 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 1.7142 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 1.5139 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 1.9029 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 2.4175 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 2.6668 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 1.8420 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 3.5641 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 2.1720 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 1.6233 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 3 0 9 6 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 2 0 16 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 2 0 23 17 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 3 1 0 29 5 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 23 1 0 M END > (887) 8KM_5UR6_A_207 > (887) -850650.5710181058 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -3.2768 -1.4267 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 -2.3294 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -1.6854 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.9499 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -0.7678 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -0.4338 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 -0.1356 1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -0.1625 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.7712 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -0.4566 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -1.3254 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -1.5936 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -0.5693 0.2145 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0981 0.0434 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -1.3694 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 0.7118 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 1.3080 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.9111 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.4226 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 2.3359 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 2.8645 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 2.7344 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 2.2303 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -1.9089 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 -0.4841 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 -1.2218 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -3.2833 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -2.5203 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -2.6495 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 0.2313 3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 1.2269 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 1.5534 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -0.0088 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -2.2845 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 0.2030 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 1.4207 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 0.2028 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 1.1106 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 2.0676 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 3.6590 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 3.2530 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 3.4488 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 2.5398 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 3 0 8 5 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 2 0 16 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 2 0 23 17 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 4 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 12 1 0 35 16 1 0 36 16 1 0 37 18 1 0 38 19 1 0 39 21 1 0 40 21 1 0 41 21 1 0 42 22 1 0 43 23 1 0 M END > (888) 8KP_5UR5_A_207 > (888) -851432.160473957 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -1.1993 1.6942 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -1.9760 0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3370 -3.1849 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -0.8068 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.7369 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 0.7791 1.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -0.0991 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -1.7730 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 1.3178 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 0.4978 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 0.6492 -2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 3.5943 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 3.3777 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 2.3244 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 1.4876 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -2.2553 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -1.9875 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -1.2063 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.8633 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -0.1010 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 -0.8310 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -1.0597 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 2.7654 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 0.0264 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 -1.3282 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -2.1785 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -4.0721 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -3.3547 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -3.0223 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -0.9730 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 0.0328 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 1.2670 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 1.2848 -3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -0.0840 -3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 4.4179 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 4.0245 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 2.1467 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 0.6564 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -2.8254 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -2.3553 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 0.4336 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -1.0624 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.7080 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 2.9309 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 6 1 1 0 8 2 1 0 10 9 2 0 10 6 1 0 10 4 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 1 1 0 16 8 1 0 17 16 2 0 18 17 1 0 18 5 2 0 19 18 1 0 20 19 2 0 20 7 1 0 21 7 2 0 22 8 2 0 22 5 1 0 23 12 1 0 23 1 2 0 24 11 1 0 24 5 1 0 25 21 1 0 25 19 1 0 2 26 1 1 27 3 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 6 1 0 32 11 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 23 1 0 M END > (889) 8KV_5UPV_A_602 > (889) -706693.0274319076 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 0.3366 1.0034 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 0.5878 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.6517 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.2571 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 0.2071 0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7928 0.5794 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 -0.2682 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 -0.4351 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -0.5153 -1.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -1.0261 -2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -0.2019 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.2686 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 0.1326 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.0667 0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 1.2301 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 2.2410 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 1.1479 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -0.0638 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 2.2599 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 2.1966 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 1.0290 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -0.1298 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -1.3515 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -2.4544 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -2.3877 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -1.2109 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -1.1556 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -2.1042 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 1.2787 3.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 1.8598 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 0.1902 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.0018 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 0.4126 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 1.6328 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -0.0331 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 -1.1619 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -1.9846 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -0.3205 -3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -0.6175 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 3.1755 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4135 3.0774 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6230 0.9788 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5881 -1.4020 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 -3.3845 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -3.2517 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 2 0 12 11 1 0 13 12 2 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 18 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 18 1 0 27 26 1 0 27 14 1 0 28 27 2 0 29 1 1 0 30 1 1 0 31 1 1 0 32 3 1 0 33 6 1 0 34 6 1 0 35 6 1 0 36 10 1 0 37 10 1 0 38 10 1 0 39 12 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 24 1 0 45 25 1 0 M END > (890) 8LW_5N49_B_701 > (890) -777781.325431108 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 0.1797 2.7016 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 2.9196 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 2.3794 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.6324 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.4183 1.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 1.9432 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 1.6949 0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7932 2.8859 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 0.4809 0.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -0.5413 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -0.4627 -0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -1.8434 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -2.8083 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -2.1426 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.2908 0.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -1.6549 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.8263 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -1.2158 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -0.4234 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -0.2331 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -0.8415 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -0.6293 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 0.1049 -2.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -1.3677 -1.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 3.0927 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 3.4976 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 2.5269 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 1.1754 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 1.5473 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 3.7911 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 2.6980 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 3.0285 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 0.3434 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -2.2791 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -1.6756 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -3.0956 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -3.6956 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -2.4482 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -1.3546 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 0.0403 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.3772 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 -1.2423 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 24 14 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 7 29 1 6 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 17 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 24 1 0 M END > (891) 8ME_4GV0_A_601 > (891) -669568.4223500517 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 0.3638 0.2347 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.0488 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -1.2313 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.1300 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 1.1531 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.3279 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 -0.0009 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -1.1350 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 -0.4284 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 0.4770 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -0.3545 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.9145 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -2.2190 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 2.0118 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 2.3283 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -1.7551 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -0.7429 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 -1.7550 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -1.4917 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 1.5189 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 0.4839 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 12 4 1 0 13 2 1 0 14 3 1 0 15 5 1 0 16 6 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 12 1 0 M END > (892) 8MK_5N4Z_A_401 > (892) -337531.1308615673 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6111 -0.6149 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 0.5173 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 0.3225 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -2.1119 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 1.2907 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 -0.9864 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -1.3126 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 -0.6375 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.7033 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 -1.1153 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 0.8650 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 1.9864 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.4249 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 1.7950 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -0.9562 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 0.6059 0.0460 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -1.5949 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -2.0337 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -2.9633 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 2.3535 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -2.3149 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 1.4381 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 2.9785 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 2.6595 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 6 4 1 0 8 7 1 0 9 8 1 0 10 8 2 0 11 9 1 0 12 11 1 0 13 11 2 0 13 7 1 0 13 1 1 0 14 12 2 0 14 2 1 0 15 6 2 0 15 3 1 0 16 6 1 0 16 5 1 0 17 1 1 0 18 4 1 0 19 4 1 0 20 5 1 0 21 7 1 0 22 9 1 0 23 12 1 0 24 14 1 0 M END > (893) 8MZ_5N4U_A_401 > (893) -677019.0179560522 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 2.5735 -0.4751 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 1.9204 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -0.4934 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.0814 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 3.0914 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -0.8213 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 -1.8255 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -1.7688 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 0.0820 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 0.8998 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 0.7178 2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 1.4894 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -2.7854 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -3.1267 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.1749 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 1.4046 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -1.4574 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -2.1524 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.4337 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 2.3022 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 0.2227 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 2.1488 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 3.3191 -0.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 0.9877 1.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -1.0815 0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 2.9234 1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 0.8002 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 0.0036 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -2.5389 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.2517 -2.5906 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -2.3795 1.1520 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 0.3233 -0.5916 S 0 0 0 0 0 6 0 0 0 0 0 0 2.2837 0.0373 -3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 1.4923 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.5328 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 -1.0421 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 3.7764 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -0.7807 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 0.0037 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 1.6123 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 0.6321 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 1.4943 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 0.7473 3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -0.2598 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 1.6552 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 2.4074 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -3.5462 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -4.1488 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -1.2096 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 4.0965 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 -1.8350 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 2 0 6 3 2 0 8 7 2 0 8 4 1 0 12 10 1 0 14 13 1 0 15 7 1 0 15 1 2 0 16 2 1 0 17 13 2 0 17 3 1 0 18 14 2 0 18 6 1 0 19 4 2 0 19 1 1 0 20 16 2 0 21 16 1 0 21 9 2 0 21 6 1 0 22 20 1 0 23 20 1 0 23 5 1 0 24 22 1 0 24 11 1 0 24 9 1 0 25 17 1 0 26 22 2 0 29 18 1 0 29 7 1 0 30 19 1 0 31 8 1 0 32 28 2 0 32 27 2 0 32 25 1 0 32 12 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 9 1 0 39 10 1 0 40 10 1 0 41 10 1 0 42 11 1 0 43 11 1 0 44 11 1 0 45 12 1 0 46 12 1 0 47 13 1 0 48 14 1 0 49 15 1 0 50 23 1 0 51 25 1 0 M END > (894) 8NG_5UVW_A_201 > (894) -1201002.5674240298 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -2.4961 -2.6800 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -2.2806 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -1.3462 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -3.1115 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 1.8864 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 3.0360 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -1.3265 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -2.2090 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.0466 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 0.4756 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.7224 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.9045 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 -1.6841 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -0.7482 2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -0.4302 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 1.3278 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -0.8487 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 -2.0971 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 2.1801 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 0.1423 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 1.9707 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 3.2114 0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 0.8121 -1.5872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 -0.8606 -0.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 2.7027 -0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 0.3415 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 0.9899 1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 -2.7189 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 0.5644 0.1912 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3047 -3.3901 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -2.8898 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -1.2240 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -4.1560 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 1.4996 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 3.7398 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -0.9105 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -0.4601 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 0.3821 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 1.2827 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 1.7736 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 1.3533 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 2.6884 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 -0.4262 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -1.8217 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -0.1545 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 0.6164 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 3.9630 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7962 -1.5703 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 6 5 2 0 7 1 1 0 8 4 1 0 13 12 1 0 13 2 2 0 14 12 2 0 14 3 1 0 15 7 2 0 16 5 1 0 17 15 1 0 17 8 2 0 18 3 2 0 18 2 1 0 19 16 2 0 20 17 1 0 20 16 1 0 20 9 2 0 21 19 1 0 22 19 1 0 22 6 1 0 23 21 1 0 23 10 1 0 23 9 1 0 24 7 1 0 25 21 2 0 28 18 1 0 28 8 1 0 29 26 2 0 29 27 2 0 29 24 1 0 29 11 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 11 1 0 42 11 1 0 43 12 1 0 44 13 1 0 45 14 1 0 46 15 1 0 47 22 1 0 48 24 1 0 M END > (895) 8NM_5UVX_B_501 > (895) -1051693.9253000107 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.0775 1.8857 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -0.5067 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -1.8884 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.5595 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 1.5290 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 -0.8241 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -1.6001 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -1.0146 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -1.2787 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 2.5703 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 -1.7373 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 2.9162 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 0.5721 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 1.8484 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.4267 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -0.6096 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -1.7270 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -2.3050 -1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.7564 1.6241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -1.3336 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 1.5345 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 1.6264 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -0.3821 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.8519 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 2.8203 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 1.0017 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -1.9271 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 2.8380 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 -2.5797 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 3.4602 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 1.5438 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -0.1729 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -3.1232 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -1.5483 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -2.6624 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.4472 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 3 2 0 8 7 1 0 8 6 1 0 10 1 1 0 11 3 1 0 11 2 2 0 12 10 2 0 12 4 1 0 13 2 1 0 14 5 1 0 14 4 2 0 15 13 2 0 15 6 1 0 16 8 2 0 17 9 1 0 17 7 2 0 18 17 1 0 19 16 1 0 19 9 1 0 20 9 2 0 21 15 1 0 21 14 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 7 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 16 1 0 33 18 1 0 34 18 1 0 35 18 1 0 36 19 1 0 M END > (896) 8NP_5UVZ_A_501 > (896) -565253.4270525653 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -4.3073 -0.3599 -1.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 2.2357 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 1.5733 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 3.2358 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.5250 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 2.8162 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 2.0694 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 -1.0158 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -3.8823 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -0.6428 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -0.2118 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 1.5563 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -0.5059 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.8347 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 0.1571 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.9619 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 0.1765 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -1.8520 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -2.2877 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 1.5018 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 0.2870 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.0455 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 2.3958 -0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -2.6281 0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 -3.0156 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 0.0354 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -2.0514 0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 -0.7685 0.3334 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.2421 -0.7265 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 3.3154 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 3.5763 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 4.1119 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 2.3241 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 2.8374 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 3.5301 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 2.9786 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 1.7838 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -3.7099 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -4.3514 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -4.5383 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 2.0646 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -1.5823 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 1.5157 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -2.2600 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 1.3248 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 0.6149 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 0.1554 -3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 0.8833 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 0.8263 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -1.6844 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -1.5800 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 6 5 1 0 8 1 1 0 11 10 1 0 11 8 2 0 12 2 1 0 14 1 1 0 15 13 2 0 15 10 1 0 15 3 1 0 16 14 2 0 16 11 1 0 16 7 1 0 17 13 1 0 17 12 2 0 18 10 2 0 19 8 1 0 20 6 1 0 20 5 1 0 22 21 1 0 23 7 1 0 23 4 1 0 23 3 1 0 24 19 1 0 24 18 1 0 24 9 1 0 25 19 2 0 28 27 2 0 28 26 2 0 28 22 1 0 28 17 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 6 1 0 36 7 1 0 37 7 1 0 38 9 1 0 39 9 1 0 40 9 1 0 41 12 1 0 42 13 1 0 43 14 1 0 44 18 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 M END > (897) 8NS_5UVV_B_501 > (897) -1005943.8796308035 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 1.4365 -0.7379 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 0.5557 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -0.4142 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -0.1086 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 1.2360 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -1.2140 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -2.4766 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 4.1707 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 0.6048 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -0.8406 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 1.9002 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 1.2565 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 0.7102 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -0.0635 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -2.0744 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -0.8647 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 5.3478 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 4.0432 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -4.1072 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 3.2179 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 -0.5994 1.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -2.8408 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 1.8086 -1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -3.1828 0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 -2.3024 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.1801 -0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.9168 0.0508 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4552 -1.7676 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 1.1974 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 3.6805 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 4.1839 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 1.0725 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 1.1388 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 0.6882 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 -1.3362 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -1.4138 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 2.9268 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 1.7573 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 1.5202 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 -2.4893 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 6.1682 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 5.6550 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 3.9806 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 -4.5654 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -3.9548 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -4.7623 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 3.5783 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 3.3273 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -0.9793 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 1.3105 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 5 4 1 0 6 3 2 0 7 6 1 0 10 9 1 0 11 5 2 0 12 11 1 0 13 3 1 0 13 2 2 0 14 12 2 0 14 1 1 0 16 15 2 0 16 4 1 0 16 3 1 0 17 8 1 0 18 17 1 0 18 8 1 0 20 18 1 0 21 6 1 0 21 2 1 0 22 19 1 0 22 15 1 0 22 7 1 0 23 20 1 0 23 5 1 0 24 7 2 0 27 26 2 0 27 25 2 0 27 14 1 0 27 10 1 0 28 1 1 0 29 2 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 15 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 19 1 0 45 19 1 0 46 19 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 23 1 0 M END > (898) 8O1_5UVS_A_501 > (898) -982028.5446252744 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 4.2749 0.5750 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 0.5007 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -0.2421 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 0.9080 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.8593 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -1.2392 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -2.5511 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 2.2132 -3.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 2.0726 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 0.2504 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 3.1002 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 2.2106 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 2.7098 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 0.0388 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 1.8916 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -1.7481 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -0.4988 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 2.1923 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 1.1292 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -3.9886 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 0.3225 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 -0.7204 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 2.5514 0.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -2.7127 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -3.4480 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -1.8301 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 -1.2210 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -0.8004 -0.1846 S 0 0 0 0 0 6 0 0 0 0 0 0 5.1407 1.1758 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.9395 -3.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 3.0494 -3.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.6755 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 0.9732 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -0.4262 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 3.5724 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 3.8765 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 2.8726 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 3.7695 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -1.0065 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -2.0386 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 3.0156 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 2.1177 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.1075 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 1.2309 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -4.4620 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -3.8583 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -4.6177 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -0.2497 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 1.1264 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.6881 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -1.2374 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 4 1 2 0 6 3 2 0 7 6 1 0 9 8 1 0 10 5 1 0 11 9 1 0 12 5 2 0 13 12 1 0 14 5 1 0 14 2 2 0 15 13 2 0 15 2 1 0 17 16 2 0 17 3 1 0 17 2 1 0 18 4 1 0 19 9 1 0 19 8 1 0 22 6 1 0 22 1 1 0 23 18 1 0 23 15 1 0 23 11 1 0 24 20 1 0 24 16 1 0 24 7 1 0 25 7 2 0 28 27 2 0 28 26 2 0 28 21 1 0 28 10 1 0 29 1 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 14 1 0 40 16 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 20 1 0 48 21 1 0 49 21 1 0 50 21 1 0 51 22 1 0 M END > (899) 8O4_5UVU_A_501 > (899) -1005949.9967331599 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 2.6371 2.2933 0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 2.2403 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 2.8013 -0.8792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 2.6977 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 3.2778 -2.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 2.1590 -0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 1.5935 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 1.6452 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 0.9152 2.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 0.4602 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 0.8378 1.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 0.2021 1.2733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8393 -1.1412 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 0.1821 -0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7942 -0.0261 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 -1.0328 -0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3790 -1.6566 -1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -1.9252 0.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0087 -2.4376 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.3998 0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -1.2534 -0.8134 P 0 0 1 0 0 5 0 0 0 0 0 0 0.8018 -2.5287 -1.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 0.0406 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -1.0194 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -0.4234 1.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -0.2158 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.6906 0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -1.1925 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -1.7971 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 3.1681 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 3.0275 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 3.3342 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -0.1708 3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 0.6811 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 1.1068 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 -0.6811 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 -0.7025 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -2.1957 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -2.7851 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -3.1808 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -2.9028 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -0.0313 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 0.2667 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -0.6506 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -1.0577 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -2.6215 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 -2.1689 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 21 23 1 6 24 21 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 24 2 0 29 28 1 0 30 3 1 0 31 5 1 0 32 5 1 0 33 10 1 0 12 34 1 1 14 35 1 6 36 15 1 0 16 37 1 6 38 17 1 0 18 39 1 6 40 19 1 0 41 19 1 0 42 25 1 0 43 26 1 0 44 27 1 0 45 29 1 0 46 29 1 0 47 29 1 0 M CHG 2 23 -1 27 1 M END > (900) 8OS_5V0K_A_102 > (900) -1127447.297140877 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 -1.6679 1.5166 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 2.5459 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 2.7486 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 2.3982 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 2.0272 -1.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 0.8196 -1.9198 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.5728 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 0.7186 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 1.7321 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 1.4499 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.1588 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -0.8663 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -2.2619 -1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4270 -3.3381 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -2.2837 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -1.9027 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -2.6816 0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -0.5781 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -0.0958 1.4691 S 0 0 0 0 0 6 0 0 0 0 0 0 1.0317 -1.1043 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 1.2157 1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 0.0174 1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -1.0746 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -1.3289 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8684 -0.2358 1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -1.5474 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5863 -2.8907 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -0.7153 -1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7713 -1.4286 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 0.4004 -0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8475 1.4335 -0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 3.0785 0.7849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 1.1588 -2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 3.6603 -0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 2.5459 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -1.3462 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 0.9300 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.7367 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 2.2310 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.0577 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -2.5078 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 0.0733 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -3.3610 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -3.2394 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -3.2979 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -1.5864 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -0.8075 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -1.9586 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 -2.2089 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -1.1073 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -3.3005 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -0.3261 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -2.3597 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 0.8524 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.6355 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 3.5591 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 3.9711 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 3 1 0 6 1 2 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 26 1 0 28 26 1 0 29 28 1 0 30 28 1 0 30 25 1 0 31 30 1 0 31 4 1 0 31 1 1 0 32 4 2 0 32 2 1 0 33 6 1 0 33 5 2 0 34 3 1 0 35 4 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 10 1 0 40 11 1 0 13 41 1 6 42 18 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 23 1 0 48 23 1 0 24 49 1 1 26 50 1 1 51 27 1 0 28 52 1 6 53 29 1 0 30 54 1 6 55 33 1 0 56 34 1 0 57 34 1 0 M END > (901) 8PZ_5N82_A_503 > (901) -1284590.957956953 $$$$ RDKit 3D 52 57 0 0 0 0 0 0 0 0999 V2000 2.2658 -1.4398 -0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.8755 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -1.5383 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8045 1.1009 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 2.4734 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 4.2254 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -3.0593 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -3.2218 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -3.2519 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -2.9887 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -3.4407 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 2.3181 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9416 -3.1450 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 0.9139 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 1.9774 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.9336 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 1.5868 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 -0.2685 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 3.3320 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 3.3343 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 1.7470 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.9041 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -2.6683 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 1.7808 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -0.1576 1.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.3300 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 3.4560 -0.7354 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -2.5667 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 4.0054 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -3.3832 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 0.5110 0.9369 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -0.0997 -0.2126 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -0.0857 -1.8809 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 1.5602 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 1.8911 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 3.0039 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 4.6368 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 5.0404 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -3.0236 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 -3.3061 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -2.9034 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 -3.5071 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -2.5400 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 -4.3247 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 2.4788 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -3.1790 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 3.2154 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 3.7861 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 1.5363 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 2.0990 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -3.4644 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -2.5650 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 8 7 2 0 9 8 1 0 13 10 1 0 13 9 2 0 14 2 1 0 15 14 1 0 16 10 2 0 16 7 1 0 17 15 2 0 17 5 1 0 18 14 2 0 18 1 1 0 19 12 1 0 20 15 1 0 20 6 1 0 21 12 1 0 22 21 1 0 22 12 1 0 23 16 1 0 23 1 1 0 24 4 1 0 24 2 2 0 25 4 2 0 26 25 1 0 26 3 1 0 26 2 1 0 27 19 1 0 27 6 1 0 27 5 1 0 28 3 2 0 29 19 2 0 30 11 1 0 30 9 1 0 31 22 1 0 32 22 1 0 33 18 1 0 33 17 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 6 1 0 38 6 1 0 39 7 1 0 40 8 1 0 41 10 1 0 42 11 1 0 43 11 1 0 44 11 1 0 12 45 1 6 46 13 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 23 1 0 52 23 1 0 M END > (902) 8Q7_5UWF_D_801 > (902) -1222519.3937557924 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -1.5856 -3.6845 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -1.6483 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -1.7129 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 0.4332 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.1173 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 2.1412 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.2213 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 0.5089 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 1.1392 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 2.6627 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 2.6040 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 1.0762 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -1.1547 0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -0.3229 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -1.4261 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 1.0569 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 0.7984 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.9518 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -3.1094 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -0.9946 -0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -2.9810 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 -0.9351 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 3.1050 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -4.7599 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 1.1504 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 2.8538 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.3433 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 3.0873 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 2.0446 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 0.7686 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 0.8334 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 0.7865 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 3.0246 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 3.1243 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 3.0221 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 2.9659 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 0.7203 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 0.7258 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -2.4423 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 1.1476 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -3.7067 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 -1.4853 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 9 8 1 0 10 9 1 0 12 11 1 0 12 8 1 0 13 7 2 0 14 7 1 0 15 14 2 0 16 7 1 0 16 6 1 0 17 14 1 0 17 5 1 0 17 4 1 0 18 15 1 0 18 4 2 0 18 3 1 0 19 3 1 0 19 1 2 0 20 3 2 0 20 2 1 0 21 2 2 0 21 1 1 0 22 8 1 0 22 2 1 0 23 11 1 0 23 10 1 0 24 1 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 12 1 0 39 15 1 0 40 16 1 0 41 19 1 0 42 22 1 0 M END > (903) 8QB_5NHV_A_402 > (903) -656444.7116509266 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -0.7837 -5.3246 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 0.0293 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 -4.3287 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -1.9944 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 -0.7175 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -0.7557 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 0.5056 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 2.7366 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.6192 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -1.6812 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 -1.2947 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -3.1681 -0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -1.9116 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -4.9807 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 1.3616 -0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -3.4634 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -2.8138 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -3.4582 -1.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1108 3.2993 -0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 3.3594 -0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 1.0024 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.0577 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -1.4635 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -0.5129 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4688 -0.8143 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 0.2077 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.5258 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 1.8135 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 3.1809 0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 3.5930 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 3.1425 0.1250 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 4.9193 -0.1034 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 3.2683 -1.4460 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 0.8164 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -5.1435 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -6.3557 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 0.2976 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -4.7389 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -4.0709 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.8296 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -2.7098 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 -2.0256 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -2.7264 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -5.3121 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -5.4101 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -3.0456 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 4.2977 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 2.8517 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 2.0239 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -1.0923 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 -1.8402 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -0.0265 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 2.3309 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 1.0181 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 5 1 0 7 6 2 0 9 5 1 0 10 5 2 0 11 10 1 0 11 2 2 0 12 4 1 0 12 3 1 0 13 6 1 0 13 4 1 0 14 1 1 0 15 9 1 0 15 8 1 0 15 7 1 0 17 16 2 0 18 17 1 0 18 14 1 0 18 12 1 0 19 8 1 0 20 8 2 0 21 9 2 0 21 2 1 0 22 4 2 0 23 17 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 30 1 0 33 30 1 0 34 28 2 0 34 24 1 0 35 1 1 0 36 1 1 0 37 2 1 0 38 3 1 0 39 3 1 0 40 7 1 0 41 10 1 0 42 11 1 0 43 13 1 0 44 14 1 0 45 14 1 0 18 46 1 6 47 19 1 0 48 19 1 0 49 21 1 0 50 23 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 34 1 0 M END > (904) 8RW_5NAR_A_302 > (904) -1082986.9127756166 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 0.0467 5.3290 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1182 0.7406 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 4.0606 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3626 5.0770 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -1.0663 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 1.7871 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.4210 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -0.8183 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 -3.1194 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 0.2974 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 1.2071 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 2.9875 -0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 1.6219 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 4.9765 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.7420 -0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 3.5908 0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 2.8826 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 3.4424 -0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8350 -3.6024 -0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 -3.8118 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4412 -0.6094 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -1.5298 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 0.9057 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.5330 -0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 0.6358 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 1.0107 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 0.0359 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -1.3063 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -1.6671 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -3.0554 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -3.5243 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -4.8535 -0.1434 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -3.1724 -1.4734 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -3.1687 0.1615 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -0.7182 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 6.1089 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8667 1.4279 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 3.8455 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 4.8352 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 5.6502 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -1.0840 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 2.2550 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 2.4179 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 5.3331 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 5.4069 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 3.0522 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -4.5986 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -3.0928 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -0.9408 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7729 -2.5712 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 1.1035 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 2.0555 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 0.3266 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -2.0752 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -0.9769 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 4 1 1 0 8 7 2 0 10 7 1 0 10 5 2 0 11 2 2 0 11 10 1 0 12 6 1 0 12 3 1 0 13 7 1 0 13 6 1 0 14 1 1 0 15 9 1 0 15 8 1 0 15 5 1 0 17 16 2 0 18 17 1 0 18 14 1 0 18 12 1 0 19 9 1 0 20 9 2 0 21 2 1 0 22 21 2 0 22 5 1 0 23 6 2 0 24 17 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 31 1 0 34 31 1 0 35 29 2 0 35 25 1 0 1 36 1 1 37 2 1 0 3 38 1 1 39 4 1 0 40 4 1 0 41 8 1 0 42 11 1 0 43 13 1 0 44 14 1 0 45 14 1 0 18 46 1 6 47 19 1 0 48 19 1 0 49 21 1 0 50 22 1 0 51 24 1 0 52 26 1 0 53 27 1 0 54 28 1 0 55 35 1 0 M END > (905) 8RZ_5NAW_A_301 > (905) -1106893.6356045634 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2728 -0.7694 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7109 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0653 1.1270 -0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9442 -0.0471 -1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0428 -1.1685 -0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9183 -0.8527 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.1418 0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 1.4745 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 2.1477 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -0.5692 -2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -1.6319 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 0.3498 1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.8739 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.4849 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3499 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -2.0424 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -1.6424 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8959 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.8607 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 2.8992 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -1.0560 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 1.0970 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 2 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 6 1 0 2 13 1 1 3 14 1 6 4 15 1 6 5 16 1 6 17 6 1 0 18 6 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 12 1 0 M END > (906) 8S0_5YAP_B_402 > (906) -430762.50603814976 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 1.0236 5.0641 0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4110 0.0265 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 4.0843 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 1.7739 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 0.6530 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 0.6277 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 -0.6456 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -2.8182 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -0.6596 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 1.6542 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 1.3275 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 2.9274 -0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 1.7451 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 4.6524 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -1.4485 -0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 3.0608 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.4424 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 3.1392 -1.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5624 6.3552 0.0773 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 -3.4390 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -3.3861 -0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -0.9826 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 0.8221 -1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 1.0979 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 0.1144 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 0.3692 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -0.6806 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -1.9793 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -2.2203 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -3.5693 0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -3.9426 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -3.4281 0.0966 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -5.2624 -0.0955 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -3.6370 -1.4432 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -1.1945 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 5.0098 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4195 -0.1944 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 4.5577 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 3.8240 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -1.0113 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 2.6651 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 2.0880 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 2.5786 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 4.9344 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 5.1133 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 2.7157 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -4.4352 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -3.0397 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0077 -1.9860 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 0.7605 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 1.3802 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -0.4833 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 -2.8054 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -1.3592 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 5 1 0 7 6 2 0 9 5 1 0 10 5 2 0 11 2 2 0 11 10 1 0 12 4 1 0 12 3 1 0 13 6 1 0 13 4 1 0 14 1 1 0 15 9 1 0 15 8 1 0 15 7 1 0 17 16 2 0 18 17 1 0 18 14 1 0 18 12 1 0 19 1 1 0 20 8 1 0 21 8 2 0 22 2 1 0 22 9 2 0 23 4 2 0 24 17 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 31 1 0 34 31 1 0 35 29 2 0 35 25 1 0 1 36 1 1 37 2 1 0 38 3 1 0 39 3 1 0 40 7 1 0 41 10 1 0 42 11 1 0 43 13 1 0 44 14 1 0 45 14 1 0 18 46 1 6 47 20 1 0 48 20 1 0 49 22 1 0 50 24 1 0 51 26 1 0 52 27 1 0 53 28 1 0 54 35 1 0 M END > (907) 8S5_5NBA_A_301 > (907) -1145299.938666443 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -2.1696 0.3434 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 0.3005 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 2.5691 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 0.7601 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 0.4529 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.7830 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 2.2179 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -0.0345 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 4.0379 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -2.5241 1.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -2.1889 1.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -1.8417 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -1.9432 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -2.3708 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.6104 -1.1787 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -1.3459 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 0.1498 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 0.7083 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -1.6339 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -0.1581 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 1.6592 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 2.1176 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -1.9299 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -0.4771 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 1.2980 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 3.5447 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -0.1532 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 1.4018 3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.0854 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -0.4070 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 3.6287 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 0.4117 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 0.1230 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 2.5077 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -0.7431 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 3.9134 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 5.0999 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 3.5501 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -1.9137 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -1.4977 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 0.6865 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.1635 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.7572 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 0.6298 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -2.2168 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -1.9460 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 2.0071 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 2.8210 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -2.1227 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -2.5042 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 1.5990 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 7 6 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 10 2 0 15 14 1 0 16 12 1 0 17 16 1 0 17 1 1 0 18 17 1 0 19 13 1 0 20 19 1 0 20 4 1 0 20 2 2 0 21 3 2 0 21 2 1 0 22 4 2 0 22 3 1 0 23 15 1 0 24 23 1 0 24 8 2 0 24 5 1 0 25 8 1 0 25 7 2 0 26 9 1 0 26 7 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 9 1 0 39 16 1 0 40 16 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 21 1 0 48 22 1 0 49 23 1 0 50 23 1 0 51 25 1 0 M END > (908) 8SL_5YAW_B_201 > (908) -912231.3667379856 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -4.7991 -2.5375 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -1.0635 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 -0.1747 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 -0.4528 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 -1.1325 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -0.2726 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 1.1017 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 1.7057 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 1.9433 0.5216 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0741 3.4451 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 1.1231 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 1.0166 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 -2.4338 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -0.9989 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 1.4756 -0.2267 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 0.9098 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -2.3489 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 1.4764 -0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 0.4997 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 0.1430 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 0.4120 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 1.3852 1.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -0.4691 -1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 0.2127 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -0.0198 -3.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -1.0020 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -1.7404 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -2.4104 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -1.6992 1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 -2.7776 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 -2.9505 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -3.0008 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6705 -0.3832 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 2.7715 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 1.7794 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 3.9418 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 3.6594 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 3.8445 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 1.2364 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -2.9934 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.4518 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 1.2611 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 -0.7457 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 -0.7531 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -1.7604 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 -2.9486 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -1.6856 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 15 3 1 0 16 15 2 0 16 8 1 0 16 4 1 0 17 5 1 0 18 11 1 0 18 9 1 0 19 11 1 0 20 19 2 0 21 20 1 0 21 12 2 0 22 12 1 0 22 11 2 0 23 20 1 0 24 19 1 0 25 24 3 0 26 14 2 0 26 6 1 0 27 26 1 0 27 13 2 0 28 13 1 0 29 28 2 0 29 14 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 3 1 0 34 8 1 0 9 35 1 1 36 10 1 0 37 10 1 0 38 10 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 18 1 0 43 23 1 0 44 23 1 0 45 27 1 0 46 28 1 0 47 29 1 0 M CHG 2 15 1 17 -1 M END > (909) 8TK_5NCY_A_1104 > (909) -1012772.6606246787 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.4948 0.3740 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 0.0029 -0.0333 S 0 0 0 0 0 6 0 0 0 0 0 0 1.2146 -0.8356 -0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -0.3450 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -1.2264 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -0.7336 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 -1.5992 0.1104 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 0.6353 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 1.1139 0.1258 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 1.5117 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 1.0292 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -0.9543 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.2278 -0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -0.5605 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 1.0050 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 0.8927 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.8348 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -2.2943 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 2.5718 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 1.7069 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 4 1 0 12 2 2 0 13 2 2 0 14 1 1 0 15 1 1 0 16 1 1 0 17 3 1 0 18 5 1 0 19 10 1 0 20 11 1 0 M END > (910) 8U3_5YE8_A_501 > (910) -674277.3304912298 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 -3.1791 0.2656 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -0.7251 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 -0.9093 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 -0.9737 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -0.1137 -0.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7678 1.3959 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.4882 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.3282 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -0.3525 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 -1.4544 -0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 0.1393 0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.0876 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 0.0399 0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 2.1841 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 1.6308 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -1.5282 -0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 1.0378 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 -1.2393 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -2.0294 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -0.7103 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -0.5572 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 0.3169 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.3541 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -0.0876 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.4344 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 0.7556 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.1192 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 -0.4344 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 1.0576 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -0.2007 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 8 1 0 10 3 2 0 10 2 1 0 11 3 1 0 11 1 1 0 12 7 1 0 12 5 1 0 13 9 1 0 14 6 2 0 15 6 1 0 16 7 2 0 17 1 1 0 18 3 1 0 19 4 1 0 20 4 1 0 5 21 1 6 22 8 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 13 1 0 M CHG 2 13 1 15 -1 M END > (911) 8V0_5YF1_B_502 > (911) -499847.2483163002 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 2.9539 -3.9369 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -3.0046 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 1.0387 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 1.1519 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 -0.0296 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6254 1.9332 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -1.2148 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.3414 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -2.4391 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.3457 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -1.7035 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -0.2242 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 -0.0162 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5778 1.2716 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 2.0453 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -0.8292 -2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -0.7603 3.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 0.0822 -2.0498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0868 -2.0371 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 -0.6720 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 1.2816 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -3.5850 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.0458 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.2823 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -0.6630 -1.6845 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4573 2.4176 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -0.7027 -0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9753 0.7187 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.8887 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -2.0353 3.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 0.3557 -1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7255 1.9089 0.8440 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 1.9319 0.9876 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 1.8652 1.6743 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 3.7231 0.9627 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -4.9491 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -3.2908 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.8972 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 2.1048 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1613 -0.5202 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8148 2.9386 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -2.0875 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.3304 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -3.4761 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 -1.2821 -3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -0.2497 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -1.6175 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 0.0220 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -0.5189 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -0.8167 4.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 0.8950 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -1.6878 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 1.7718 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -4.3014 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -1.1492 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.1038 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 10 9 1 0 10 7 1 0 11 8 2 0 11 2 1 0 12 10 2 0 12 3 1 0 14 6 1 0 14 5 2 0 18 16 1 0 19 9 2 0 20 5 1 0 20 13 2 0 21 6 2 0 21 13 1 0 22 1 1 0 23 7 2 0 23 4 1 0 24 22 2 0 24 8 1 0 25 18 1 0 25 11 1 0 26 15 1 0 27 19 1 0 27 13 1 0 27 12 1 0 28 18 1 0 28 15 1 0 29 15 2 0 30 24 1 0 30 17 1 0 31 25 1 0 31 23 1 0 32 14 1 0 33 26 1 0 34 26 1 0 35 26 1 0 36 1 1 0 37 2 1 0 38 3 1 0 39 4 1 0 40 5 1 0 41 6 1 0 42 7 1 0 43 8 1 0 44 9 1 0 45 16 1 0 46 16 1 0 47 16 1 0 48 17 1 0 49 17 1 0 50 17 1 0 18 51 1 6 52 20 1 0 53 21 1 0 54 22 1 0 25 55 1 6 56 28 1 0 M END > (912) 8W8_5NFT_A_804 > (912) -1101781.6175122235 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -1.3883 -2.9828 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -1.7445 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -0.5841 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -0.4443 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -1.5639 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5422 -1.6462 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 0.8377 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 0.8797 0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 2.1224 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.9569 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 1.8105 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 0.5635 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 0.4309 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 1.2258 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 1.3563 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 0.6024 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.1057 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 0.5564 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -0.6829 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -1.5176 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -0.9267 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.4726 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 -3.2533 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -2.9871 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -3.7029 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 -0.8751 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -1.5657 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 -2.6292 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4814 1.9053 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 2.5892 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 2.8070 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 2.9426 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 2.6846 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 1.8866 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 2.1801 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 -0.4390 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 1.2478 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 0.4984 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.6862 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.8803 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 12 3 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 2 0 21 19 1 0 22 21 2 0 22 13 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 6 1 0 27 6 1 0 28 6 1 0 29 9 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 14 1 0 35 15 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 21 1 0 40 22 1 0 M END > (913) 8WB_5NFZ_B_501 > (913) -649704.8747567232 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.5336 1.3587 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.3588 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -1.0691 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 0.2121 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 0.1665 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 0.0618 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -2.2678 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.1821 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -1.0051 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 1.2082 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.0301 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 0.0214 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 2.3086 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 2.2952 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -1.8939 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -1.2858 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -2.1216 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -2.7406 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -2.9318 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 1.7848 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 0.8290 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.7915 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 1.1011 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 2.0988 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 1 2 0 5 2 2 0 6 4 1 0 9 7 1 0 9 5 1 0 9 3 1 0 10 6 1 0 11 6 2 0 12 8 1 0 12 5 1 0 13 1 1 0 14 2 1 0 15 3 1 0 16 3 1 0 17 7 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 8 1 0 23 10 1 0 24 10 1 0 M END > (914) 8WO_5YJI_A_302 > (914) -359184.6589585043 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.9297 1.0250 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.0247 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -1.0522 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.7706 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 2.3679 -0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 0.3526 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 0.2949 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 1.3576 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -0.4186 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.3308 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -1.7740 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -1.4704 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 -1.5573 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 2.7790 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 2.9245 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 1.8040 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 1.4588 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 1.7984 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -2.4197 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 6 4 1 0 6 3 1 0 6 1 2 0 7 2 2 0 7 1 1 0 9 8 1 0 10 9 1 0 10 4 2 0 11 3 2 0 11 2 1 0 12 10 1 0 12 3 1 0 13 2 1 0 14 5 1 0 15 5 1 0 16 8 1 0 17 8 1 0 18 8 1 0 19 12 1 0 M END > (915) 8WT_5NGR_A_201 > (915) -568056.2293822909 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.2492 1.4737 1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -0.6464 -2.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 0.3790 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -0.5177 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -1.7931 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -2.5843 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -2.1089 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -0.0597 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -0.5951 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.9843 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 1.7049 0.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.2690 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 2.3044 -0.4683 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.1201 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.8480 2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 0.0754 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -1.6823 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -1.7153 -1.6756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 -0.1818 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 1.0638 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 2.4236 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -0.2128 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 1.1084 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -2.1602 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -3.5728 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -2.7197 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.9285 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 0.4317 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.7308 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -0.4715 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -2.4482 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -2.4190 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 4 1 0 10 1 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 14 3 1 0 15 8 2 0 15 7 1 0 16 12 2 0 16 9 1 0 16 2 1 0 17 2 2 0 18 17 1 0 18 9 1 0 19 10 1 0 19 9 2 0 20 1 1 0 21 1 1 0 22 3 1 0 23 3 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 8 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 18 1 0 M END > (916) 8WW_5NGS_A_201 > (916) -737832.3285513598 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 0.6667 -0.2839 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 0.3409 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 3.9635 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 2.4637 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 1.8261 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.4375 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -0.2019 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 -1.5296 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -1.5686 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -0.2705 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 0.5617 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.6378 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.7496 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -2.9948 -0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -0.6402 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 1.7234 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.3201 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 4.3531 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 4.3632 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 2.4245 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -2.3623 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 -2.4403 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 0.1738 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -3.0615 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -3.7535 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 2.1951 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 2 0 15 2 1 0 16 4 1 0 16 2 2 0 17 3 1 0 18 3 1 0 19 3 1 0 20 5 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 14 1 0 25 14 1 0 26 16 1 0 M END > (917) 8WZ_5NGT_A_201 > (917) -454159.8255549092 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 7.0964 -1.7261 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 -0.7960 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4238 -0.0183 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -0.3891 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -0.9308 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.2192 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.5279 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 2.3457 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 1.5098 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 1.7636 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 3.0350 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 3.0925 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 0.8505 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -3.3992 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -3.1283 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -1.7378 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 1.8610 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 2.9295 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 0.8219 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 0.9908 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0502 -0.1903 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 -1.1230 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 -1.8935 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 0.2192 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 0.6794 0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.0259 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 -0.2358 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 -1.5935 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -3.4049 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -2.0312 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 -2.3235 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -0.6698 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.1857 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -1.1329 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -1.3202 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -1.7443 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 3.4110 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 3.9155 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 4.0342 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -3.6705 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 -4.1658 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -3.2049 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 -3.8911 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0681 -1.5693 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.9819 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 0.9118 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 2.0056 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.4179 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -1.2481 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2190 -2.6212 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -0.5754 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4113 -0.0453 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -2.2374 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -1.2898 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -2.0727 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 16 15 1 0 17 7 1 0 18 17 2 0 19 17 1 0 19 4 1 0 20 19 1 0 20 3 1 0 21 3 2 0 22 21 1 0 23 22 2 0 23 1 1 0 24 9 1 0 24 6 1 0 25 13 2 0 25 10 1 0 26 13 1 0 26 12 2 0 27 13 1 0 28 27 1 0 28 16 1 0 29 15 1 0 29 14 1 0 30 28 1 0 30 14 1 0 31 1 1 0 32 2 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 8 1 0 38 11 1 0 39 12 1 0 40 14 1 0 41 14 1 0 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 20 1 0 47 20 1 0 48 21 1 0 49 22 1 0 50 23 1 0 51 24 1 0 52 27 1 0 53 28 1 0 54 30 1 0 55 30 1 0 M END > (918) 8X5_5NHF_A_402 > (918) -826224.6385852374 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 3.4959 0.5319 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.5821 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 1.6708 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -1.8718 0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.9062 0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1212 -1.9835 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -1.8799 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -0.5401 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 1.1782 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 1.7420 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 3.1105 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 4.1959 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 1.2337 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 3.4099 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -3.1716 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -1.8734 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 1.5170 0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.7409 0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -0.9189 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -1.4112 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 -0.7017 -1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 0.6372 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -0.1721 0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 0.8199 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 2.5052 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 0.3135 -0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.0554 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8671 -1.4971 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 -3.1600 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 2.6703 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -2.7854 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -1.2016 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -1.8434 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -2.9499 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -2.0309 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.6806 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 4.1169 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 5.1684 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 4.1300 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 4.4380 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -4.1026 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -1.5674 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -1.6418 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 0.0543 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 -2.4466 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 -1.3766 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 0.6873 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 1.0067 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 1.2568 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -0.7374 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 0.7053 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3996 -2.4121 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8565 -0.8349 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 -1.0015 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 2 2 0 9 3 2 0 10 9 1 0 11 10 2 0 12 11 1 0 14 11 1 0 16 15 1 0 17 1 2 0 18 5 1 0 18 1 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 9 1 0 23 8 1 0 24 13 2 0 24 10 1 0 25 14 2 0 25 13 1 0 26 13 1 0 27 4 1 0 27 26 1 0 27 16 2 0 28 4 1 0 29 4 1 0 29 15 2 0 30 3 1 0 5 31 1 1 32 6 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 7 1 0 37 12 1 0 38 12 1 0 39 12 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 22 1 0 48 22 1 0 49 22 1 0 50 23 1 0 51 26 1 0 52 28 1 0 53 28 1 0 54 28 1 0 M END > (919) 8XB_5NHL_A_402 > (919) -823176.8884319403 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -4.5267 0.7547 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 1.6791 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 2.9171 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 0.8424 0.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 -1.7080 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.0786 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -1.5808 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -0.4814 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 0.6538 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 2.0061 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 1.9845 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -0.4293 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 1.0058 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 1.3479 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 -1.4092 0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.5263 -1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -0.7982 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 0.2844 0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -3.0951 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 -3.5490 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -2.7370 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -0.8786 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 -1.4287 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 -0.6214 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4543 2.7735 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 1.4579 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9590 0.9470 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 1.4738 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 3.8956 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.6018 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.2203 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 2.7855 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 1.9648 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 2.8881 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 0.0608 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 1.8041 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 1.3099 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 2.3601 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 -0.8063 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9186 -1.3619 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -1.2620 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 0.8623 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -3.7672 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -4.6051 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -1.1107 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6005 1.8037 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 0.3712 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9155 0.3179 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 4 1 0 12 8 1 0 12 4 1 0 13 4 1 0 14 13 1 0 15 12 2 0 16 14 1 0 17 16 1 0 18 9 1 0 18 6 1 0 19 5 2 0 20 19 1 0 21 20 2 0 22 5 1 0 23 22 2 0 23 21 1 0 24 23 1 0 24 1 1 0 25 3 2 0 26 25 1 0 26 1 1 0 27 26 1 0 28 2 1 0 29 3 1 0 30 7 1 0 31 10 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 17 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 19 1 0 44 20 1 0 45 24 1 0 46 27 1 0 47 27 1 0 48 27 1 0 M END > (920) 8XE_5NHJ_A_403 > (920) -773804.7367010271 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 6.0269 1.1033 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 0.8932 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 1.8400 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -1.6812 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.1711 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -1.8013 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 -3.1854 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -3.6159 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 -1.4843 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 0.7975 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 1.2878 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 2.7967 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 2.8302 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -1.4876 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -0.5248 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 0.7364 -0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 0.1875 1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -1.1294 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -0.5788 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 0.2016 -0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 0.5667 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.9286 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -0.9610 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -2.7928 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -0.6472 0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 1.3239 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 3.1624 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 2.0834 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 1.0733 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -0.0169 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 1.7511 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 2.7610 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 1.7212 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -2.7111 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 -3.8727 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -4.6700 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 1.1823 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 1.0446 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 0.7726 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 3.3246 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 3.1354 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 3.1936 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 3.3579 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 -1.6783 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.6087 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 -1.1369 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 0.8014 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 2.2379 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.6662 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -1.0981 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 0.8118 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 1.1055 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 11 10 1 0 12 11 1 0 15 14 2 0 16 15 1 0 16 3 1 0 16 2 1 0 17 1 1 0 18 17 1 0 19 15 1 0 19 4 1 0 20 5 1 0 21 20 1 0 21 19 2 0 22 21 1 0 22 3 1 0 23 9 2 0 23 6 1 0 24 9 1 0 24 8 2 0 25 10 1 0 25 9 1 0 26 13 1 0 26 10 1 0 27 13 1 0 27 12 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 7 1 0 36 8 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 13 1 0 43 13 1 0 44 18 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 22 1 0 49 22 1 0 50 25 1 0 51 26 1 0 52 26 1 0 M END > (921) 8XH_5NHH_A_404 > (921) -777727.4404991242 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -4.7522 0.6888 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4844 1.5050 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 2.8004 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 0.6162 0.7128 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.6158 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.9674 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -1.5473 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.5438 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 0.6157 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 1.3441 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 1.8906 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 1.8540 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -0.6090 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 0.6767 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -1.6502 0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1564 1.1566 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.5100 -1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -0.8383 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 0.3650 0.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 -3.0145 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -3.5404 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -2.7910 -0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -0.8588 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 -1.4737 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -0.6958 -0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.7814 -0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 1.5024 -0.9596 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 1.1421 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.2042 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 3.7310 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -2.5611 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 2.1417 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 0.8632 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 1.7819 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 1.9703 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 2.7614 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 1.9823 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 2.6759 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -0.3334 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 1.3561 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 1.0364 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 2.2156 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -1.4779 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -1.1541 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 -0.9281 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -3.6482 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -4.6092 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 -1.1822 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 0.5037 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 2.0631 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 0.6045 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 11 9 1 0 12 11 1 0 12 4 1 0 13 8 1 0 13 4 1 0 14 4 1 0 15 13 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 10 1 0 19 9 1 0 19 6 1 0 20 5 2 0 21 20 1 0 22 21 2 0 23 5 1 0 24 23 2 0 24 22 1 0 25 24 1 0 25 1 1 0 26 3 2 0 27 26 1 0 27 1 1 0 28 27 1 0 29 2 1 0 30 3 1 0 31 7 1 0 32 10 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 12 1 0 39 14 1 0 40 14 1 0 41 16 1 0 42 16 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 20 1 0 47 21 1 0 48 25 1 0 49 28 1 0 50 28 1 0 51 28 1 0 M END > (922) 8XK_5NHP_A_403 > (922) -798481.5485897752 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.4028 -2.3366 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 -1.7303 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 0.1664 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.7883 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -1.5315 0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7938 -2.8324 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -1.6482 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -0.5876 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 -0.4439 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 2.0354 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 3.2111 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 2.1020 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -1.1651 0.2189 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.9825 0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 0.5772 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -0.1193 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 1.9136 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 0.8273 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.4030 -0.5438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 3.2789 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.7323 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 -1.5778 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 -3.1426 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4108 -2.7378 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 -2.4933 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 -0.9113 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -1.3149 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -3.2070 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -3.5878 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -2.6669 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -2.5580 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -0.7740 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 0.3078 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -0.7296 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 -1.3197 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 0.4440 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 2.1142 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 4.1625 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 -1.7786 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -1.1776 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 2.6218 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 1 0 7 5 1 0 9 8 1 0 10 4 2 0 11 10 1 0 13 3 1 0 13 2 1 0 14 3 2 0 15 3 1 0 16 15 2 0 17 15 1 0 17 12 1 0 18 16 1 0 18 12 2 0 18 4 1 0 19 9 1 0 19 5 1 0 19 4 1 0 20 12 1 0 20 11 2 0 21 8 1 0 21 7 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 5 27 1 1 28 6 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 13 1 0 40 16 1 0 41 17 1 0 M END > (923) 8XT_5NHY_A_201 > (923) -598499.6001149254 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -2.2991 -1.2673 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.6818 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 1.0901 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -2.4526 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -0.8015 0.9858 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6792 0.1430 2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 2.4128 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 1.9254 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 0.2148 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -0.8631 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -2.1235 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -2.3498 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -3.7288 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 0.0003 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 1.9093 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 2.2636 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 0.3362 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 -1.6685 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -3.1485 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -0.3830 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 1.1380 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 0.7518 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.5010 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -0.8141 0.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 0.6087 -0.9935 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 3.5778 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 -0.8776 -0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -1.4130 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 3.6013 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -2.3077 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -2.6099 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -1.8187 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.1871 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 0.1459 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 1.1560 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 1.5973 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 3.0146 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0732 1.5254 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -0.7167 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -2.9492 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 -4.3599 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -4.1871 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -3.7058 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 0.8311 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 2.8650 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -1.3211 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -3.4810 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -3.7918 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 0.4914 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.1360 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 2.1521 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 0.1730 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 1 2 0 13 12 1 0 14 9 2 0 14 1 1 0 15 7 1 0 15 2 2 0 16 3 2 0 16 2 1 0 17 3 1 0 18 4 1 0 19 18 1 0 19 4 1 0 20 5 1 0 22 17 2 0 22 15 1 0 23 9 1 0 23 8 1 0 23 7 1 0 24 18 1 0 24 17 1 0 24 5 1 0 25 21 1 0 25 20 1 0 25 3 1 0 26 7 2 0 27 20 2 0 28 1 1 0 29 2 1 0 30 4 1 0 31 4 1 0 5 32 1 1 33 6 1 0 34 6 1 0 35 6 1 0 36 8 1 0 37 8 1 0 38 8 1 0 39 10 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 13 1 0 44 14 1 0 45 16 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 21 1 0 52 22 1 0 M END > (924) 8XX_5YOU_A_201 > (924) -733512.3572562567 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -4.1946 2.9563 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 3.0574 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 1.7138 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 1.9269 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 0.5727 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 0.6752 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 0.3246 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -0.3271 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -1.6259 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 1.6821 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 1.4053 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -1.7294 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -2.6067 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -2.6153 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -0.5193 0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 0.1778 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -1.5713 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 2.1301 0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 1.9908 -0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -0.4261 0.4784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 2.4391 1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -2.2082 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -3.0516 -0.0321 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 3.8421 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 4.0228 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 1.6279 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.0077 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 -0.3936 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.2428 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -3.5091 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 -2.8444 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -3.5700 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -2.1404 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 3.0815 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 2.9914 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7849 1.4978 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -0.2081 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 6 4 2 0 8 7 2 0 10 7 1 0 14 12 1 0 15 9 2 0 15 7 1 0 16 11 2 0 16 8 1 0 17 13 1 0 17 9 1 0 17 8 1 0 18 11 1 0 18 10 1 0 19 11 1 0 20 12 1 0 20 6 1 0 21 10 2 0 22 12 2 0 23 14 1 0 23 9 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 13 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 18 1 0 35 19 1 0 36 19 1 0 37 20 1 0 M END > (925) 8Y4_5V79_A_301 > (925) -891007.5522394138 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 1.2717 0.8818 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 1.2453 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 0.0493 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 0.3666 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -1.1643 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.4295 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 -0.2570 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -0.2073 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -1.1824 0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 0.9833 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 1.0503 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 1.1465 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -0.0341 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.3615 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.5995 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 1.7430 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.5212 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 2.1037 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.1786 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -0.4840 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 1.2225 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 0.5975 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -0.9777 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -2.0475 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -2.2484 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 -1.6798 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 1.6941 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.9265 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 0.1510 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 2.0724 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 1.2116 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.1106 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 0.1682 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 -2.1427 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.6542 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -1.2873 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 14 1 0 36 14 1 0 M END > (926) 8YH_5NIO_A_301 > (926) -387551.2375967822 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -2.0758 -3.2668 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 -1.8138 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -2.4080 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -2.0502 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -2.4596 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -2.0196 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -1.2727 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -0.8579 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 -1.1884 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 -0.5713 0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2302 0.0447 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 0.4363 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 1.0380 1.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 1.6861 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 2.0888 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 1.8076 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 0.8867 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 0.9134 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 0.0928 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 0.4445 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 1.6088 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 1.8340 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 2.7699 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 2.7258 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -3.0880 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -2.3095 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.9903 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -0.2564 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -1.3616 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 0.8876 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 1.2174 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -0.0563 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 0.7189 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 0.1420 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 0.6387 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -0.3814 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 3.4827 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 3.4052 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 18 2 0 23 22 1 0 24 23 2 0 24 16 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 8 1 0 10 29 1 1 30 11 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 17 1 0 35 20 1 0 36 20 1 0 37 23 1 0 38 24 1 0 M CHG 2 2 -1 3 1 M END > (927) 8YW_5NJ0_A_301 > (927) -740267.9471251593 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.0947 -0.0612 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 0.7365 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.2114 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -1.1556 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -1.6422 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -0.7709 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -1.2974 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 -0.3688 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 0.9634 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 1.5189 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 0.6068 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 1.0848 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -0.1613 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 1.7720 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 0.7421 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -1.8366 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -2.7005 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 -0.2063 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -0.8080 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 1.6930 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.7969 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 2.1522 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 11 2 0 12 3 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 8 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 12 1 0 M END > (928) 8ZE_4LM2_A_900 > (928) -360828.6903210571 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 3.0712 1.2332 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 0.1804 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -0.8998 0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -0.0184 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.2623 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 -1.3694 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -0.2379 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -0.4609 -0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 0.6381 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 1.0081 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.1066 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -1.7265 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -0.7885 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -2.1524 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -2.3245 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 0.2235 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 1.1483 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 1.3545 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 1.9031 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 2.0692 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 2 0 11 4 1 0 12 3 1 0 13 3 1 0 14 5 1 0 15 6 1 0 16 9 1 0 17 9 1 0 18 9 1 0 19 10 1 0 20 11 1 0 M END > (929) 8ZX_5YQH_A_503 > (929) -323692.6921604718 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -0.3814 0.7375 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 1.7062 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.3110 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 0.0687 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -0.4997 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -0.9880 1.6591 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -1.0664 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 -2.1025 0.0745 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 -1.4520 1.7714 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 0.2135 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 0.5662 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 1.7698 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 2.1977 -0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 2.5736 -1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 2.2199 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 1.0491 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 2.1473 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 1.7557 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 3.0840 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 3.9606 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 3.5296 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -0.7811 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -2.0187 -1.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -3.0793 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -3.9468 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -4.4510 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.4053 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -2.5142 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 2.6949 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -0.0569 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 2.9906 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 1.5485 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 2.9043 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 1.1680 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 1.1350 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 3.4946 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.9875 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 5.0246 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 3.7293 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 3.6251 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 4.1285 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -3.6878 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -2.6383 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -4.8158 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -3.3431 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -3.8825 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -2.7861 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -1.6644 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -3.1043 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 12 2 0 15 14 1 0 16 15 2 0 16 10 1 0 16 1 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 17 1 0 22 5 2 0 22 4 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 28 23 1 0 29 2 1 0 30 11 1 0 31 13 1 0 32 13 1 0 33 15 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 42 24 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 28 1 0 M END > (930) 918_5M8G_B_501 > (930) -880283.1551851282 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.1413 2.6954 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 1.5945 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 1.4519 -0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 0.2532 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.2474 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.9486 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.0192 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 0.1162 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 0.1637 0.0923 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 -1.5403 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 1.3132 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 1.3801 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.8707 0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -0.8662 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 0.3236 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -2.0875 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -2.1141 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -0.9334 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 0.2770 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 2.3091 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -1.8227 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -1.9599 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -2.2171 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 -1.8163 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 -1.5386 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 2.1870 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 2.3185 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 -2.9921 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 -3.0592 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4742 -0.9724 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 1.2073 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 12 5 1 0 13 4 2 0 14 13 1 0 15 14 2 0 15 2 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 15 1 0 20 3 1 0 21 6 1 0 22 7 1 0 23 10 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 16 1 0 29 17 1 0 30 18 1 0 31 19 1 0 M END > (931) 91F_4BUA_A_2163 > (931) -729407.1047219993 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 3.5118 0.7696 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 1.4717 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 1.7457 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 1.3422 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 0.6471 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 0.3684 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -0.3572 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 -0.5878 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8980 0.1808 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 1.9273 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 1.7841 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 1.1407 -1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.1726 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 1.8542 -1.0253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7178 2.3087 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 0.8695 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 1.1001 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 0.1770 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 -0.9653 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -1.2036 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -0.2715 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 0.1563 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7320 -1.2343 -0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5724 -1.7699 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9071 -1.1962 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1832 -0.7147 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6116 -0.2686 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1161 -2.5969 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 -2.0759 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -2.7574 -1.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -2.6128 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 -2.2097 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 0.7016 -2.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 2.9533 1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 0.5554 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 2.2875 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 1.5572 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 0.2590 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 -1.2991 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 -0.2311 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 2.4692 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 2.6984 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 1.9859 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 -2.0876 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -0.4441 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 0.2834 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 0.9413 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 -1.9241 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0580 0.2990 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4363 -1.3689 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9964 -0.7171 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 -0.5539 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8744 -2.5542 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4395 -3.2873 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 -2.9652 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3961 -3.6830 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -2.0524 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 -2.5359 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -3.6601 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7723 -3.2325 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3734 -1.9436 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6757 -1.5441 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 11 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 18 1 0 23 22 1 0 24 23 1 0 24 19 1 0 25 23 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 8 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 13 2 0 34 15 2 0 35 1 1 0 36 3 1 0 37 4 1 0 38 7 1 0 39 7 1 0 8 40 1 6 41 10 1 0 14 42 1 6 43 17 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 22 1 0 23 48 1 6 49 26 1 0 50 26 1 0 51 26 1 0 52 27 1 0 53 28 1 0 54 28 1 0 55 28 1 0 56 30 1 0 57 31 1 0 58 31 1 0 59 31 1 0 60 32 1 0 61 32 1 0 62 32 1 0 M END > (932) 923_3RIX_A_552 > (932) -987325.0075082353 $$$$ RDKit 3D 62 65 0 0 0 0 0 0 0 0999 V2000 1.9892 -2.4888 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -3.3747 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -2.2286 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 3.1123 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 2.8785 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 2.1705 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 1.7089 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -1.0480 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -1.8927 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -2.1100 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -1.0584 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 -1.3350 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 -0.7626 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 0.0008 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 1.7105 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 1.0016 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -3.4977 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 1.9347 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 1.0796 -2.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -0.4214 1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 1.3698 1.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 1.2043 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 0.1963 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -0.7580 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -2.5834 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -1.3794 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 3.2910 -3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 2.6164 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -0.0341 2.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 1.8904 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -3.3434 -0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 1.3929 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -4.2882 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -2.8889 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -3.6269 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -2.6957 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 3.6789 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 3.2670 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.1963 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -0.6247 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -0.0710 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 -1.8380 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -0.4702 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5838 -0.1556 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 -0.3468 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 1.4121 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 2.7942 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 1.3382 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 1.2552 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -4.4936 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 0.9177 -3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.5756 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 0.1079 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 1.9179 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 1.0008 -3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 0.2569 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 1.8011 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 -1.1780 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 3.9153 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 3.8202 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 3.1459 -4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 2.7842 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 5 4 2 0 6 5 1 0 7 6 2 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 2 0 12 11 1 0 14 13 1 0 16 15 1 0 18 6 1 0 19 18 1 0 20 16 1 0 20 13 1 0 20 12 1 0 22 18 1 0 23 21 1 0 24 23 1 0 24 8 1 0 25 17 1 0 25 12 2 0 26 24 2 0 26 3 1 0 27 18 1 0 28 4 1 0 29 23 2 0 30 28 2 0 30 21 1 0 30 7 1 0 31 17 2 0 31 10 1 0 32 14 1 0 32 15 1 0 33 2 1 0 34 2 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 7 1 0 40 8 1 0 41 11 1 0 42 13 1 0 43 13 1 0 44 14 1 0 45 14 1 0 46 15 1 0 47 15 1 0 48 16 1 0 49 16 1 0 50 17 1 0 51 19 1 0 52 19 1 0 53 19 1 0 54 21 1 0 55 22 1 0 56 22 1 0 57 22 1 0 58 26 1 0 59 27 1 0 60 27 1 0 61 27 1 0 62 28 1 0 M END > (933) 92D_5VAL_A_801 > (933) -865511.8424049156 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.8555 0.1777 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 1.1237 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 1.2440 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 0.1081 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -1.2640 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -1.1489 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -0.1302 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -0.2143 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 0.7271 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -1.3505 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -0.9850 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.9454 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 1.6862 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 1.1009 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.0011 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1551 2.2240 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 -2.2469 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -2.0215 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -2.3733 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 2.6156 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 1.4279 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 4 1 1 0 6 5 1 0 6 4 2 0 7 5 2 0 7 2 1 0 8 7 1 0 10 8 2 0 11 10 1 0 11 9 1 0 12 9 2 0 12 8 1 0 13 9 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 5 1 0 18 6 1 0 19 10 1 0 20 13 1 0 21 13 1 0 M END > (934) 92G_3FU3_A_710 > (934) -584299.1616445648 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1589 -1.9193 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 0.3439 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 1.9768 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 0.6797 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 0.7094 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 0.3088 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 1.0971 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.0259 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -1.4615 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -2.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 -1.2591 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -2.2476 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 2.8130 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 2.8788 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -1.1041 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -2.5481 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -1.0798 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 8 1 0 9 5 1 0 9 3 2 0 10 7 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 1 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 13 1 0 20 13 1 0 21 13 1 0 M END > (935) 92P_3ZLS_A_1383 > (935) -381632.2723043973 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -3.9208 0.4959 -0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -0.8048 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -1.3645 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -0.6038 0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 1.2449 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 0.7105 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 1.8218 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 2.9413 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 2.6009 -0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -2.8238 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -3.4437 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -3.3758 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 1.7855 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.5276 0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 2.7914 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 0.2074 0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3646 -0.3414 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 0.7716 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -0.7360 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -1.5509 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 -0.7255 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -1.4389 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 3.9662 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 3.2397 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -3.3865 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -2.7728 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -4.3988 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -4.2828 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -2.6544 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -0.2375 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.1583 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 1.0936 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 1.6353 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 0.4221 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 -0.9486 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 0.0733 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -1.6260 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 -1.2695 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -1.9320 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -2.3551 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -0.8772 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -0.2783 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -1.6909 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 6 5 2 0 6 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 3 1 0 11 10 1 0 12 11 1 0 12 10 1 0 13 7 1 0 14 13 1 0 15 13 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 17 1 0 21 16 1 0 22 2 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 14 1 0 16 31 1 1 32 18 1 0 33 18 1 0 34 18 1 0 35 19 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 21 1 0 M END > (936) 933_4HVD_A_1202 > (936) -575952.2379926856 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.2463 -1.5476 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8680 -0.2039 0.2204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9735 0.9635 -0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4697 0.7503 0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0918 -0.4444 -0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4773 -0.7799 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -1.6644 -0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3283 -2.1928 0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -0.1361 -0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 2.1450 0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 1.9467 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 0.2807 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -2.2177 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -0.1218 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 1.0191 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 0.5617 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 -0.1476 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -1.6949 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -0.9562 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -2.4447 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -1.6361 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 0.7628 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 2.8171 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 1.7753 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 0.3818 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 7 1 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 6 1 0 1 13 1 6 2 14 1 1 3 15 1 6 4 16 1 1 5 17 1 6 18 6 1 0 19 6 1 0 7 20 1 6 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 25 12 1 0 M END > (937) 948_5NPE_A_910 > (937) -395703.87490639143 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -1.6581 1.0370 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 1.9124 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 1.8140 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 0.8255 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -0.3395 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 0.4855 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -0.5413 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 -1.2180 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -0.8809 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 0.1764 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 -0.2001 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -1.2249 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -1.9688 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -1.5069 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 -1.3179 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -1.5749 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -1.2409 2.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 -0.1851 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 0.5083 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 1.6157 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 1.2544 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 1.3318 -1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 2.8545 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 -2.5877 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 0.8503 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 2.6959 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 2.3789 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 0.9979 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -0.7959 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -2.0218 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.7594 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -1.9513 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -1.2826 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -2.5351 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 -2.6631 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -2.1764 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 -1.2625 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 -0.4080 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -2.3785 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -1.7790 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.0817 3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 1.3252 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 2.5185 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 0.4905 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 2.1670 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 1.4528 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 0.4573 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 2 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 5 1 0 11 1 2 0 12 11 1 0 13 12 1 0 14 5 1 0 15 14 1 0 16 9 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 10 1 0 20 4 1 0 20 1 1 0 21 4 1 0 22 3 1 0 22 2 1 0 23 3 2 0 24 14 2 0 25 10 2 0 25 6 1 0 25 2 1 0 26 2 1 0 27 2 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 13 1 0 36 15 1 0 37 15 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 44 21 1 0 45 21 1 0 46 21 1 0 47 22 1 0 M END > (938) 96N_5NRW_A_1201 > (938) -674090.5169764193 $$$$ RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.9886 -0.8432 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -0.5505 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -1.2722 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -0.5040 0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 0.7126 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 0.7550 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 1.7779 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 1.4670 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 0.1694 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0404 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 0.9809 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.7837 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 1.8948 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 1.7270 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 0.4562 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.6485 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -0.4976 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -1.6531 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -2.8109 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -1.3168 -0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -1.8340 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -2.3000 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8024 1.4558 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 2.7713 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 2.2152 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 2.8709 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 2.5877 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 0.3424 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 -1.6443 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -2.0878 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 10 1 0 21 1 1 0 22 3 1 0 23 5 1 0 24 7 1 0 25 8 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 20 1 0 M END > (939) 97K_5NSX_A_1204 > (939) -547499.6790222215 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -4.8961 1.1750 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 1.5171 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 0.4757 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 -0.7501 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 -1.1324 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 -0.0732 -0.7432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -0.1114 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -1.3185 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -1.3835 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 1.0350 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.9668 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -0.2426 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -0.2482 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.8750 -0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 0.8689 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 2.0893 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 2.1155 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 0.9353 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 -0.2739 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -0.3201 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -1.5891 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -2.6908 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -1.4463 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 1.9773 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7524 1.0328 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.4116 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.6761 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -1.4934 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -0.6860 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8588 -1.2502 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 -2.0749 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -2.2182 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -2.3380 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 1.9922 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 1.8528 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 2.9938 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 3.0600 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3153 0.9740 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -1.2040 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -2.3032 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 21 1 0 23 13 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 4 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 16 1 0 37 17 1 0 38 18 1 0 39 19 1 0 40 23 1 0 M END > (940) 97Z_5NT4_A_1204 > (940) -634781.3977507676 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 1.2773 1.8150 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 0.4793 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -0.0859 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.7151 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 2.0329 -0.9255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 2.5852 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -1.4761 -0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -2.0993 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -2.5564 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -1.5995 1.0260 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4741 -1.9631 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.6904 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -2.1674 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -1.4867 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 2.9735 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 3.8806 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 3.5656 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 2.3114 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 1.4314 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 1.7222 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 0.6535 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -0.2885 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -1.7503 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.3344 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 -2.1722 -0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 0.2999 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.6638 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -2.9694 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -1.3841 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -3.5483 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -2.6095 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -0.6509 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 -3.0257 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -1.3980 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -2.1772 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -0.6169 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 -1.9676 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.2393 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -0.5461 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -1.5472 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -2.3178 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 3.2350 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 4.8490 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 4.2665 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.4748 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 0.5945 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 -0.1763 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 7 1 0 14 10 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 23 1 0 26 4 1 0 27 6 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 10 32 1 6 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 17 1 0 45 19 1 0 46 21 1 0 47 22 1 0 M CHG 2 10 1 25 -1 M END > (941) 985_3F2A_A_1 > (941) -694917.8868543119 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 1.5819 -4.0145 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -2.6340 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 -2.1968 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -3.0602 -0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -4.3286 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -4.8673 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -1.6986 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -0.3693 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 0.0593 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.8120 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.3196 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 0.6282 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 1.0972 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 0.6386 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.3015 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.7758 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 0.6571 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 1.5168 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 2.8337 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 3.5580 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 3.0624 -1.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 1.8082 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 0.9960 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 2.0796 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 2.4226 0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 2.5101 1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -4.3769 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -4.9736 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -5.9288 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -2.0533 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 1.1141 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 0.9942 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 1.0237 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -0.6668 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -1.5065 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 0.1574 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 1.2789 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 3.2914 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 4.5872 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 1.4400 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 -0.0241 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 3 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 8 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 13 1 0 25 24 2 0 26 24 1 0 27 1 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 9 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 23 1 0 M CHG 2 24 1 26 -1 M END > (942) 988_3G58_D_904 > (942) -705746.466380336 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -5.4899 0.0204 -1.4215 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -0.1749 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 0.1649 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 -0.0294 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 0.3623 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.5503 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 1.9740 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 3.1726 -0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 3.8921 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.2266 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.0012 -2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 -0.4466 -1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 -0.7140 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 -0.9069 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -0.5754 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.8701 1.9457 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2543 0.2946 2.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.5736 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 1.6052 2.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -2.0411 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -1.6262 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -2.5042 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -2.1788 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -3.0219 -1.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -1.0863 -0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -0.1989 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.4173 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.9997 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 0.5856 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 4.8790 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 3.9648 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 3.3941 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 1.6256 -2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -0.6071 -3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -1.4015 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 -0.9725 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -1.3319 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -1.1795 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 1.0409 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -2.7043 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -2.6293 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -2.8804 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 -3.9239 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.9014 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 1.0944 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 0.9103 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 12 5 1 0 13 2 1 0 14 13 2 0 15 14 1 0 15 4 2 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 16 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 25 23 2 0 26 25 1 0 27 26 2 0 27 21 1 0 27 18 1 0 28 26 1 0 29 3 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 14 1 0 16 38 1 1 39 17 1 0 40 20 1 0 41 20 1 0 42 24 1 0 43 24 1 0 44 28 1 0 45 28 1 0 46 28 1 0 M END > (943) 990_4U93_A_301 > (943) -814498.1359392339 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 1.8754 1.9103 1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -0.8155 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 1.2914 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 1.7537 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 2.5049 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 0.7825 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -1.2667 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -0.7769 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -1.7121 -0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 -1.1613 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 0.2009 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 0.4387 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 1.2379 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 -1.9957 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.3679 1.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -2.4818 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 2.4226 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -0.7561 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -2.0456 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -2.1833 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -1.1072 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 0.1806 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.3367 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 1.6681 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 2.7284 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 2.5454 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -3.1675 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 2.8615 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 1.1286 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 2.3652 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 1.6064 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 2.7384 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 3.4381 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 1.9105 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 1.6441 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 0.3595 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 0.0329 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -2.6794 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -1.5609 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 -2.9906 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 -2.0956 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 0.6171 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -0.0392 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -1.7399 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -3.1681 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -1.2186 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 3.7282 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 3.4011 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -2.9733 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 12 4 1 0 13 6 1 0 13 11 1 0 14 10 1 0 15 7 1 0 16 7 2 0 17 13 2 0 18 15 1 0 18 2 1 0 19 2 2 0 20 19 1 0 21 20 2 0 22 21 1 0 22 3 2 0 23 22 1 0 23 2 1 0 24 23 2 0 24 1 1 0 25 24 1 0 26 25 2 0 26 3 1 0 27 19 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 5 1 0 35 6 1 0 36 6 1 0 37 6 1 0 38 9 1 0 39 14 1 0 40 14 1 0 41 14 1 0 42 15 1 0 43 18 1 0 44 18 1 0 45 20 1 0 46 21 1 0 47 25 1 0 48 26 1 0 49 27 1 0 M END > (944) 99E_5NU5_A_1201 > (944) -768570.0765702482 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 2.6286 -2.6977 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -1.3218 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 -0.2464 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 0.5471 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 0.0601 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 -0.4729 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 0.8511 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 0.7966 -0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -0.5157 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.8466 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 0.2284 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 1.5196 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 1.8686 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.3585 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -3.1039 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -2.2272 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.8271 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 1.9184 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.1032 1.1172 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.5734 1.1414 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -1.1583 2.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -0.7431 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 2.3397 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 1.1507 -1.6915 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2262 2.2822 -0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -3.4237 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 -2.0342 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -1.8608 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.4174 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 -0.7115 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 1.3585 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 -0.1117 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 -0.6243 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 0.5267 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 2.2959 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 2.9022 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -4.1577 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -2.5781 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 2.7491 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 1.5973 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 3.1849 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 2.6248 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 1.5175 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 1.5176 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 2.0106 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 7 1 0 14 9 1 0 14 6 1 0 14 1 2 0 15 1 1 0 16 15 2 0 16 10 1 0 17 9 2 0 18 8 1 0 19 11 1 0 20 19 2 0 21 19 2 0 22 19 1 0 22 5 1 0 22 2 1 0 23 18 1 0 24 5 1 0 24 4 1 0 25 24 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 23 1 0 42 23 1 0 43 23 1 0 24 44 1 6 45 25 1 0 M END > (945) 99L_5Z8G_A_201 > (945) -945911.736637478 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 2.6322 2.6968 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 1.3212 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 0.2445 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -0.5535 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -0.0639 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 0.4732 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.8513 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 -0.7987 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 0.5129 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 0.8486 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.2252 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 -1.5169 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 -1.8677 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 1.3573 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 3.1046 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 2.2294 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 0.8228 -0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -1.9217 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.1080 1.1155 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.9988 1.1661 2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -1.1355 1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 0.7431 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -2.3411 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -1.1560 -1.6874 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2248 -2.2849 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 3.4218 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 1.8639 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 2.0302 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 0.7088 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -0.4160 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 0.1018 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -1.3660 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.5295 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 0.6177 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -2.2923 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -2.9017 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 4.1586 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.5817 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -1.6028 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -2.7526 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -3.1885 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -1.5194 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -2.6223 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -1.5257 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -2.0106 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 7 1 0 14 9 1 0 14 6 1 0 14 1 2 0 15 1 1 0 16 15 2 0 16 10 1 0 17 9 2 0 18 8 1 0 19 11 1 0 20 19 2 0 21 19 2 0 22 19 1 0 22 5 1 0 22 2 1 0 23 18 1 0 24 5 1 0 24 4 1 0 25 24 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 23 1 0 42 23 1 0 43 23 1 0 24 44 1 6 45 25 1 0 M END > (946) 99O_5Z8R_A_201 > (946) -945912.9794339957 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -1.9770 2.7571 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 0.3771 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.1524 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -1.3827 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.4801 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -0.8261 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -0.7034 0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 0.6367 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 0.7908 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -0.3350 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -1.6072 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -1.8936 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 1.4224 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 3.1016 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 2.1709 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 1.0095 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -1.7920 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.1842 -0.9783 S 0 0 0 0 0 6 0 0 0 0 0 0 2.9270 1.0852 -1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 -1.3782 -1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.1709 0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 0.9205 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 -2.3451 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 3.5223 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 0.7638 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.6713 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -1.6259 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.5698 3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -2.2230 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -1.5281 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -2.4241 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -2.9181 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 4.1498 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 2.4817 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 -1.3911 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -2.5769 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 1.2021 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 1.7723 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -3.1636 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -1.5663 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.7099 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 5 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 8 1 0 13 5 1 0 13 1 2 0 14 1 1 0 15 14 2 0 15 9 1 0 16 8 2 0 17 7 1 0 18 10 1 0 19 18 2 0 20 18 2 0 21 18 1 0 21 4 1 0 22 21 1 0 22 2 1 0 23 17 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 17 1 0 37 22 1 0 38 22 1 0 39 23 1 0 40 23 1 0 41 23 1 0 M END > (947) 99U_5Z90_A_201 > (947) -873985.5211771374 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.0713 -2.8169 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 1.9477 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.6476 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.2131 2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -1.4662 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -0.4719 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 0.7628 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 0.4824 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -0.8945 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -0.6232 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 0.5967 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 1.8012 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 1.9249 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -1.5280 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -3.0012 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -1.9604 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -1.3969 0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 1.4551 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 0.6761 -1.1772 S 0 0 0 0 0 6 0 0 0 0 0 0 2.3997 1.9280 -1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.5309 -1.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.6983 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 2.0204 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.4208 1.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6440 -2.3168 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -3.6644 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 2.2060 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 2.7372 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 1.6857 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 2.3347 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -0.3267 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 0.2136 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -2.1085 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 -0.9397 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 2.6958 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 2.9034 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -4.0109 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -2.1617 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 2.2565 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 0.9377 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 1.2210 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 2.7494 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 2.5033 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.9098 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -1.7709 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 7 1 0 14 9 1 0 14 6 1 0 14 1 2 0 15 1 1 0 16 15 2 0 16 10 1 0 17 9 2 0 18 8 1 0 19 11 1 0 20 19 2 0 21 19 2 0 22 19 1 0 22 2 1 0 23 18 1 0 24 22 1 0 24 5 1 0 24 4 1 0 25 5 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 23 1 0 42 23 1 0 43 23 1 0 24 44 1 6 45 25 1 0 M END > (948) 99X_5Z9K_A_201 > (948) -945907.6044091244 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 1.7063 2.6269 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 0.4133 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 0.4987 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -0.5677 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 1.6185 2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 2.8729 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -2.5821 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -1.7263 0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3265 -1.3070 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -0.8027 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 -1.6614 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -1.2537 -2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 0.0258 -2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 0.4745 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9142 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 3.7876 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 4.4568 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 4.2088 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 3.2951 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.7784 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.8272 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -0.7085 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 0.1768 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 0.2887 2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 -0.4788 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 -1.3566 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 -1.4703 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 -0.5467 -2.5752 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 1.2533 -1.4725 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.1980 -3.5971 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -1.7140 0.8738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -0.5527 1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 0.2946 2.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -3.6784 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -2.4430 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 -1.6554 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6611 -0.3376 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.1859 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 2.0331 3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.3374 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 2.3445 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -2.1973 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.5415 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -2.6651 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -1.9301 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 1.9154 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 3.9765 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 5.1688 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 4.7272 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 3.0880 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -2.7508 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 0.7732 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 0.9681 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2377 -1.9428 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 -2.1390 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.0271 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 -0.9046 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 2 1 0 5 1 1 0 6 1 2 0 8 7 1 0 9 8 1 0 10 9 1 0 10 3 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 2 0 15 3 1 0 16 6 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 1 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 21 1 0 31 7 1 0 31 4 1 0 32 8 1 0 32 4 2 0 33 20 1 0 33 2 2 0 34 7 2 0 8 35 1 1 36 35 1 0 37 25 1 0 38 3 1 0 39 5 1 0 40 5 1 0 41 6 1 0 42 9 1 0 43 9 1 0 44 11 1 0 45 12 1 0 46 15 1 0 47 16 1 0 48 17 1 0 49 18 1 0 50 19 1 0 51 21 1 0 52 23 1 0 53 24 1 0 54 26 1 0 55 27 1 0 56 36 1 0 57 37 1 0 M END > (949) 9A3_5ZAB_M_201 > (949) -1133765.8835359416 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -4.9915 -1.3521 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 -1.3334 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 -0.1215 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2566 1.0237 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 1.0154 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -0.1475 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -0.0779 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 1.1109 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 1.2209 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -1.1585 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -1.0514 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 0.1391 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.1964 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.9063 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -0.8529 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.0518 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -2.0291 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 -0.8198 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 0.3695 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 0.3661 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 1.6145 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 2.7354 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 1.4213 -0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -2.2803 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 -2.2517 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1081 -0.0650 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 1.9994 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 1.9440 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 2.1478 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -2.0821 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -1.8817 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -2.9787 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -2.9570 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 -0.8200 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 1.3208 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 2.2607 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 21 1 0 23 13 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 23 1 0 M END > (950) 9AW_5NVF_A_1204 > (950) -609978.3815222859 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.9189 -1.2043 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 -1.5981 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3104 -0.4894 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 0.8464 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 1.1253 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 0.0526 0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 0.1024 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 1.3122 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 1.3794 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -1.0431 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -0.9730 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.2386 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.2464 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -0.8761 0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -0.8668 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -2.0863 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -2.1099 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 -0.9279 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 0.2803 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.3239 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 1.5918 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 2.6952 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.4461 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 -1.9801 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 -1.0677 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 -2.5414 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 -1.7320 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 -0.4245 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 -0.7159 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2315 1.6554 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 0.8158 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 1.1878 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 2.0777 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 2.2164 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 2.3378 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -2.0032 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -1.8599 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 -2.9922 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -3.0538 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -0.9647 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 1.2118 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.3024 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 21 1 0 23 13 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 23 1 0 M END > (951) 9B2_5NVH_B_1204 > (951) -612243.3495169742 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -2.0077 -0.4074 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 -0.3495 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 0.3724 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -1.2503 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.3860 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.3708 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -0.1719 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -1.4494 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -1.6233 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -0.5523 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 0.7217 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 0.9040 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 2.0293 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 1.7033 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 0.3359 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -1.3993 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -0.2402 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -1.7637 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -1.9829 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 0.3171 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -1.0382 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.2830 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -2.6051 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -0.7302 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 1.5510 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 2.9518 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 2.4499 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 14 6 2 0 15 1 1 0 16 1 1 0 17 1 1 0 18 4 1 0 19 4 1 0 20 5 1 0 21 5 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 13 1 0 27 14 1 0 M END > (952) 9BF_5ZFJ_A_304 > (952) -373684.73756391316 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.7157 1.6568 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 1.0022 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -0.1513 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -1.4217 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -2.1227 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -0.0491 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 1.1990 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 1.3040 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -1.1862 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -1.0747 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 0.1709 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 0.2179 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -0.8699 0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -0.8244 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -2.0063 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 -1.9928 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.8098 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 0.3617 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 0.3674 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 1.5949 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 2.6931 -0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 1.4147 -0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 2.5148 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2311 0.9496 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 1.9867 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8936 1.7286 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 0.6740 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1465 -1.2359 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -2.0664 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -1.5021 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 -2.3147 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 -3.0679 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 2.1095 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 2.2956 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 -2.1739 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -1.9566 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 -2.9134 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -2.9078 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 -0.8173 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.2929 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 2.2403 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 22 20 1 0 22 12 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 4 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 5 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 22 1 0 M END > (953) 9C8_5NWD_A_1201 > (953) -588309.2736365724 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.2283 -1.6622 -0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -0.6322 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 0.5168 -0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 1.7628 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 0.4925 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -0.5795 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -0.3000 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 0.6404 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 0.8818 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 0.1756 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -0.7587 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -0.9916 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 0.4568 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 1.7217 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 2.0189 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 3.3365 -0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 1.1556 -0.4885 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.1496 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -0.5800 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 -1.1158 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -2.4431 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -2.8634 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.9510 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 1.9149 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.8044 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 2.5781 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -0.5110 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 1.2071 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 0.7422 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 -1.5663 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 0.1573 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.1889 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 1.6151 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -1.2827 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -1.7173 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 3.6075 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 3.9946 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -0.7703 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 -3.1831 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -3.9157 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -2.2719 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 15 2 0 18 17 1 0 19 18 2 0 19 13 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 19 1 0 24 4 1 0 25 4 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 8 1 0 33 9 1 0 34 11 1 0 35 12 1 0 36 16 1 0 37 16 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 23 1 0 M END > (954) 9CQ_5ANW_A_1157 > (954) -622317.3059604584 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -6.8998 0.5769 -0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 2.2618 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 3.4916 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 3.7691 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 2.8134 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 1.5845 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -1.0613 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -0.4120 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 -1.9932 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -0.9770 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 1.1720 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -2.2133 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.4519 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -0.9334 -0.8367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -0.9443 -0.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2138 -0.0633 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 1.2943 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -2.3750 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -2.8985 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -1.6785 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 0.5285 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 0.2083 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 -0.0701 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 1.4381 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -0.6016 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.0498 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 4.2359 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 4.7283 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 3.0233 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.8420 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -2.9653 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -1.9469 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 1.9055 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -0.2971 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -0.5167 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 0.0098 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -0.5554 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -2.3521 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -3.0219 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -2.8454 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -2.4078 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 1.5142 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.9668 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 2.3894 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2295 -1.2772 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 9 7 2 0 13 12 2 0 13 7 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 6 2 0 17 2 1 0 18 15 1 0 19 18 1 0 20 9 1 0 20 8 2 0 21 8 1 0 22 21 2 0 22 7 1 0 23 11 2 0 23 10 1 0 23 8 1 0 24 1 2 0 24 11 1 0 25 1 1 0 25 10 2 0 26 2 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 14 1 0 15 35 1 6 36 16 1 0 37 16 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 24 1 0 45 25 1 0 M END > (955) 9CY_5VHB_A_401 > (955) -673319.9064446298 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.7475 -0.7246 1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -1.3695 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.4123 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 0.2767 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 0.5121 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 0.0849 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -0.8432 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 0.5169 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 0.7211 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 2.1957 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 0.8608 -1.1786 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9856 0.9216 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 2.1524 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 1.0312 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -0.1998 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.2548 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -1.4660 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 -1.8709 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -1.6775 -1.2117 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -0.5989 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 0.3542 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 0.9641 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 0.8662 -0.6619 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.2530 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 0.6139 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.0604 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 0.4440 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 0.8340 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 3.1462 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 3.0472 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 1.0653 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9102 -1.1937 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -2.2850 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 -1.3090 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 -2.1796 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -0.9543 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 1.2545 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -0.0463 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 3 1 0 12 11 1 0 13 12 1 0 13 10 2 0 14 10 1 0 15 14 2 0 16 12 2 0 16 15 1 0 17 15 1 0 18 17 1 0 18 2 1 0 19 7 1 0 19 2 1 0 20 7 2 0 20 6 1 0 21 9 1 0 21 6 1 0 22 9 2 0 23 22 1 0 23 8 2 0 24 21 2 0 24 8 1 0 25 4 1 0 26 5 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 13 1 0 31 14 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 20 1 0 37 22 1 0 38 24 1 0 M END > (956) 9D4_5VI9_A_401 > (956) -875702.7084847381 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.2904 1.1089 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.0736 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -1.2412 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 -1.9367 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -1.4646 0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 -0.1389 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 0.2171 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 0.6323 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 1.9463 -0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 2.2341 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -2.2365 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -2.4626 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -0.7527 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5730 -0.0404 -1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 1.0064 -0.5094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8604 0.6855 0.8527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1395 1.8194 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -0.0640 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1974 0.8463 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -2.9817 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -2.0858 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 2.5856 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 3.2234 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -2.5947 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -2.8009 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -2.0146 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.6943 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.9680 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 0.0236 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 2.0236 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -0.7806 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 1.3593 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 1 0 10 1 2 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 9 1 0 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 13 27 1 6 15 28 1 6 16 29 1 1 30 17 1 0 18 31 1 1 32 19 1 0 M END > (957) 9DI_3KM8_A_353 > (957) -607456.1090711813 $$$$ RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 1.4801 1.3900 -0.5372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 0.3926 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 0.1523 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 -0.4233 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -1.6686 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -1.3847 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -1.0479 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 0.3874 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 1.3352 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 0.5577 0.9751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 1.5438 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 1.9432 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 0.1846 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -0.7427 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -2.3734 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -2.1487 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -2.2764 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -0.5664 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -1.7319 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -1.1755 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 1.4936 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 -0.2053 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 4 1 0 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 10 1 0 22 10 1 0 M END > (958) 9EE_5NYB_A_301 > (958) -311374.12477425725 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -1.2455 -0.6025 0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9482 -0.6636 -0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4279 0.8726 1.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2197 -1.4572 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1884 -0.8410 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 1.3376 0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0861 -0.2371 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -2.0437 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -2.3361 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.2542 -0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 2.6135 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 2.5742 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 1.0527 2.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -1.0950 0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -0.6531 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2750 0.6898 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.7818 0.7272 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4660 1.6467 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.2547 -1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -0.6703 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5669 -1.1191 2.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.4912 -1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -1.2574 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.4544 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -2.4878 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.3562 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -1.9147 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.5147 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -2.8229 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -2.0329 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -1.6252 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 3.4628 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 2.7640 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 1.7224 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 0.5260 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.2602 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 1.5241 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 2.6990 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 1.4611 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 -0.7649 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -1.1558 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -0.6061 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 6 3 1 0 7 5 1 0 7 2 1 0 2 8 1 6 9 8 1 0 10 6 1 0 10 2 1 0 11 6 1 0 12 11 1 0 13 3 1 0 14 1 1 0 15 14 1 1 15 5 1 0 15 4 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 1 0 20 4 1 0 21 20 1 0 22 4 1 0 1 23 1 1 3 24 1 6 4 25 1 1 26 5 1 0 27 5 1 0 6 28 1 1 29 8 1 0 30 8 1 0 31 9 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 13 1 0 17 36 1 1 37 18 1 0 38 18 1 0 39 19 1 0 20 40 1 6 41 21 1 0 42 22 1 0 M END > (959) 9F3_5ZLA_B_501 > (959) -767033.1937116948 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0553 -1.2042 0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4308 -1.2946 0.8223 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1524 0.0688 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1821 0.7575 -0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8151 0.9278 -1.1519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0197 2.1601 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -0.3936 -1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9219 -0.5945 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -2.2320 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 0.8815 1.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 -0.0008 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 2.1626 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -0.1461 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -0.3091 0.0184 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7505 0.9356 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -1.4377 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -2.2280 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 -1.6820 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -0.1661 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 1.7594 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.1515 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 3.0370 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 2.2648 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -1.0137 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.8212 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 1.3163 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 0.0481 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 1.8376 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 7 1 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 6 1 0 13 7 1 0 14 13 1 0 14 8 1 0 15 14 2 0 16 14 2 0 1 17 1 6 2 18 1 1 3 19 1 1 4 20 1 1 5 21 1 6 22 6 1 0 23 6 1 0 7 24 1 6 25 9 1 0 26 10 1 0 27 11 1 0 28 12 1 0 M END > (960) 9FQ_5O0S_A_911 > (960) -799813.206298389 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 2.3794 -1.6163 1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -1.4128 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 -2.6137 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -0.5037 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.4894 -0.6205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -3.8643 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 0.9335 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 2.4823 0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1305 2.2447 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 1.3524 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -3.4835 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -2.8488 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -2.4849 0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -3.3969 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -1.4869 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -1.5051 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -1.1912 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 -2.6876 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -3.8454 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -5.1363 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 1.7263 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 1.2405 0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.6342 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 1.6746 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 1.4142 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 0.8485 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 1.5629 -1.7766 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 0.6982 -0.3576 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -0.3731 -0.9624 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 2.2909 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 2.5722 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 3.7519 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 4.9018 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 3.4799 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 4.1706 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -0.5514 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 2.6896 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 0.8802 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -3.5013 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -4.4926 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 -2.8957 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 -0.7763 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -4.7295 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -5.9671 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -5.0663 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 -5.3264 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 0.4500 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 1.3606 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 2.5282 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 3.0439 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 5.8033 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 5.0726 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 4.6944 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 4.3635 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 3.2770 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 2.6442 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 3.4279 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 3 1 0 7 4 1 0 9 8 1 0 12 11 1 0 12 1 1 0 13 3 1 0 13 2 1 0 14 13 1 0 14 12 2 0 15 3 2 0 16 15 1 0 16 4 2 0 17 5 2 0 17 4 1 0 18 16 1 0 18 5 1 0 19 18 1 0 19 6 2 0 20 6 1 0 21 7 2 0 22 8 1 0 22 7 1 0 23 10 2 0 23 9 1 0 24 10 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 26 1 0 29 26 1 0 30 24 2 0 31 30 1 0 31 9 2 0 32 8 1 0 33 32 1 0 34 32 1 0 35 32 1 0 36 2 1 0 8 37 1 1 38 10 1 0 39 11 1 0 40 11 1 0 41 11 1 0 42 17 1 0 43 19 1 0 44 20 1 0 45 20 1 0 46 20 1 0 47 22 1 0 48 23 1 0 49 30 1 0 50 31 1 0 51 33 1 0 52 33 1 0 53 33 1 0 54 34 1 0 55 34 1 0 56 34 1 0 57 35 1 0 M END > (961) 9GA_5VP1_B_1003 > (961) -1105228.9427004152 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 -2.2243 1.8758 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 1.4357 0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3729 0.6115 -1.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2910 0.3825 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -0.7482 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2899 -0.5849 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -1.4649 0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0492 -2.3633 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -1.7370 -0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.6062 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 0.6316 1.2394 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1796 0.4439 0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 0.9932 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 1.8730 -0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 0.3666 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -0.9181 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 1.0950 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 2.3352 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.1783 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 1.1155 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -1.3943 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -0.1711 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -2.1432 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -3.1485 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.8379 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -1.0999 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.1797 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.2803 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 0.9893 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 0.3735 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -1.4751 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 1 1 0 2 18 1 6 3 19 1 6 20 4 1 0 5 21 1 6 22 6 1 0 7 23 1 1 24 8 1 0 25 8 1 0 26 9 1 0 11 27 1 1 28 12 1 0 29 15 1 0 30 15 1 0 31 16 1 0 M END > (962) 9GP_3G2J_A_998 > (962) -562130.4427871418 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -1.2456 0.0647 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 1.3500 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 3.2649 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 1.9429 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.6042 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 0.0902 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 0.9443 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.7922 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -0.2510 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -0.1256 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 1.3236 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 0.1025 -2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -0.5012 -2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -2.0950 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -2.4099 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -1.1340 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -2.0766 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -1.6803 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -0.1882 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 0.3883 1.8678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -1.2066 1.4543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 -0.6665 -1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 -1.5712 0.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 2.0653 2.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.9746 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 3.5622 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 3.2629 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 3.9785 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 2.8999 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 0.5356 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 1.6644 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -0.6215 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.7205 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 0.9109 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 -0.7070 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 1.8089 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -0.3844 -3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.4429 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -2.6205 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -2.4328 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -3.1727 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -2.7417 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -2.0625 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -3.0891 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -2.2634 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -1.8981 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 0.0893 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 0.0444 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.9701 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 6 5 1 0 7 6 1 0 10 9 1 0 11 4 2 0 12 11 1 0 13 12 2 0 13 1 1 0 15 14 1 0 16 6 2 0 17 16 1 0 18 17 1 0 19 18 1 0 19 5 1 0 20 8 1 0 20 7 1 0 21 15 1 0 21 9 1 0 21 8 1 0 22 14 1 0 22 10 1 0 22 1 1 0 23 16 1 0 23 8 2 0 24 7 2 0 25 3 1 0 25 2 1 0 26 3 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 43 17 1 0 44 17 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 20 1 0 M END > (963) 9GX_5ZQO_A_1202 > (963) -695730.8526800773 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 0.3533 2.6572 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 2.1760 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 0.8179 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -0.1064 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 0.3858 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 1.7523 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.4806 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -2.3711 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -3.6123 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -3.4784 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -2.1577 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.9072 0.0152 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 0.1498 -0.0262 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 4.1405 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 4.5680 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 2.1346 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 2.8725 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -2.0419 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -4.5190 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -4.2655 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -1.6476 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 4.7038 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 4.3872 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 4.5210 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 3.1047 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 7 1 0 12 5 1 0 13 3 1 0 14 1 1 0 15 14 1 0 16 6 1 0 17 2 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 14 1 0 23 14 1 0 24 15 1 0 25 16 1 0 M END > (964) 9H2_5O1B_A_402 > (964) -769189.7772830111 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 2.2534 0.3811 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -0.7801 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -2.0319 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 -2.9055 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -2.5322 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -1.2751 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 -0.8046 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 -0.1757 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 0.6510 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 0.9681 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 2.0655 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 0.9320 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -0.4203 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 1.3951 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 0.0343 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 1.2039 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -0.3540 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 -1.1864 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -2.0931 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 -1.2883 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.1931 1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 1.5990 -0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 0.2048 -0.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.9132 2.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 0.8599 -0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 2.5092 -0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -2.3279 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -3.8895 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -3.2289 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -0.9730 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.0783 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 -1.6464 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 2.8798 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.4596 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 1.2909 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.1168 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -0.8262 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -0.2382 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 0.9101 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 2.0653 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.7633 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -0.5036 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 -2.9023 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 -2.5398 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 -0.4308 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 -1.8982 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 1.8090 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 8 7 1 0 9 8 1 0 12 11 1 0 12 1 1 0 13 2 1 0 13 6 2 0 14 1 1 0 15 1 1 0 16 15 1 0 17 8 2 0 18 17 1 0 19 18 1 0 20 19 1 0 20 7 1 0 21 10 1 0 21 9 1 0 22 16 1 0 22 11 1 0 22 10 1 0 23 17 1 0 23 10 2 0 24 9 2 0 25 14 1 0 25 13 1 0 26 14 2 0 27 3 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 15 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 21 1 0 M END > (965) 9H3_5ZQP_A_1202 > (965) -731406.8561606208 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 2.0667 0.2729 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 1.3126 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 1.3908 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -0.6199 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -0.7618 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -0.1567 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 0.5124 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 0.9435 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 1.9117 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.7223 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.5516 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -2.8316 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -3.1623 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -2.2173 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -0.9444 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 0.0441 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 1.2551 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -0.2171 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 -0.8808 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 -1.7865 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -1.0482 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 1.0427 1.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 1.5569 -0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.7116 -0.3685 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 0.3199 -0.9543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 0.6557 2.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 2.4742 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 1.3865 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 0.9135 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 2.4185 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 -0.0842 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 -1.6907 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 2.7407 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 2.2507 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 0.9940 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -0.1147 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -1.2996 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 -3.5804 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 -4.1649 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -2.4818 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.8275 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.1606 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 1.0480 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 2.1307 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -1.4351 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -0.0924 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -2.6837 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 -2.0979 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 -0.1089 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -1.6440 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 1.5427 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 1 0 7 6 1 0 10 9 1 0 10 1 1 0 11 4 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 4 1 0 15 1 1 0 16 1 1 0 17 16 1 0 18 6 2 0 19 18 1 0 20 19 1 0 21 5 1 0 21 20 1 0 22 8 1 0 22 7 1 0 23 17 1 0 23 9 1 0 23 8 1 0 24 4 1 0 24 2 1 0 24 3 1 0 25 18 1 0 25 8 2 0 26 7 2 0 27 2 2 0 28 3 1 0 29 3 1 0 30 3 1 0 31 5 1 0 32 5 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 17 1 0 45 19 1 0 46 19 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 22 1 0 M END > (966) 9H6_5ZQQ_A_1202 > (966) -743628.4462069927 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 1.3676 -1.0366 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -0.5106 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -1.0927 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -0.3651 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 0.9785 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 1.5570 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 0.5468 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 0.8853 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -1.2758 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -1.9903 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -1.0550 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 1.6214 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 0.8557 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 2.5407 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 2.8339 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.0660 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -2.4351 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -2.8628 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 -0.6474 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.0502 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 -0.1958 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 1.2799 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -2.3955 0.1553 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 1.7013 -0.8495 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.1528 1.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -2.1378 0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.2363 -0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.5273 -0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 1.9792 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 1.9903 1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -0.8293 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 2.5549 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 1.5243 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -1.6511 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -2.9942 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.0357 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -1.4056 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 2.6723 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 3.2996 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 2.6075 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 3.8870 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 2.6661 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 0.3285 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -0.2525 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -3.1358 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -2.4597 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -3.9372 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -2.6539 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -2.1085 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2658 -0.9506 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6528 -0.4595 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6239 -0.3913 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 1.5248 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 1.9069 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 0.0847 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 2.2723 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 7 6 1 0 8 7 1 0 11 10 1 0 11 1 1 0 12 5 1 0 13 12 2 0 13 2 1 0 15 14 1 0 16 1 1 0 17 1 1 0 18 17 1 0 19 7 2 0 20 19 1 0 21 20 1 0 22 21 1 0 22 6 1 0 23 3 1 0 24 5 1 0 25 9 1 0 25 8 1 0 26 18 1 0 26 10 1 0 26 9 1 0 27 16 1 0 27 14 1 0 27 13 1 0 28 19 1 0 28 9 2 0 29 8 2 0 30 15 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 10 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 12 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 45 17 1 0 46 17 1 0 47 18 1 0 48 18 1 0 49 20 1 0 50 20 1 0 51 21 1 0 52 21 1 0 53 22 1 0 54 22 1 0 55 25 1 0 56 30 1 0 M END > (967) 9H9_5ZQR_A_1202 > (967) -893670.7229159562 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -0.1588 -2.4201 -1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -2.1584 -0.5952 S 0 0 0 0 0 6 0 0 0 0 0 0 1.1857 -2.2533 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -3.2403 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 -0.6297 -1.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 0.1801 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 1.4208 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 2.2230 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 1.7905 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 0.5444 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.2529 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 1.8690 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 3.0736 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 3.4977 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.7352 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 1.5333 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 1.1056 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 0.5222 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -0.4571 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -0.0751 0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 0.3605 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -0.7681 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -1.7304 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -1.5901 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 -2.8195 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -3.3039 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -4.2126 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -0.1547 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 3.1841 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 2.4197 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 0.1951 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -1.2137 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 3.6831 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 4.4382 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 3.0660 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -0.6338 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 1.1015 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -0.9151 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -2.6039 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 -2.3347 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 7 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 16 1 0 19 18 2 0 20 19 1 0 20 17 1 0 21 18 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 4 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 M END > (968) 9HH_5O2D_A_1201 > (968) -873861.0154611972 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 1.3112 -4.7921 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -3.6255 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -2.9730 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -3.6700 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -3.7543 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -2.8459 0.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -1.5433 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.8206 -0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 0.4373 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 1.1236 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 -1.0026 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 0.3422 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 0.9620 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 0.1865 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 0.5770 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9610 -0.1690 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -1.2364 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 -1.6029 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -0.9350 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 2.3083 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 3.0798 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 2.5156 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 3.3928 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 3.5500 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 2.9729 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 2.4785 -0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 3.0533 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 2.2942 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 0.8808 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.2564 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -2.0218 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -4.6709 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -3.1416 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -4.2984 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -2.7563 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -4.2719 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -3.3687 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 0.9316 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -1.6120 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 1.4369 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6359 0.0993 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -2.4769 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -1.2629 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 2.7844 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 4.1390 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 4.3787 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 2.9661 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 3.8624 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 2.6859 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 2.4432 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -1.2658 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 7 1 0 12 11 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 13 2 0 21 20 1 0 22 21 2 0 22 10 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 27 1 0 29 28 1 0 30 29 3 0 31 3 1 0 32 4 1 0 33 4 1 0 34 5 1 0 35 5 1 0 36 5 1 0 37 6 1 0 38 9 1 0 39 11 1 0 40 15 1 0 41 16 1 0 42 18 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 28 1 0 50 28 1 0 51 30 1 0 M END > (969) 9JG_5MMO_A_301 > (969) -847991.6328733296 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -4.6035 -0.5500 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 0.0395 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -0.7639 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8705 0.3100 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 0.5851 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3422 0.0430 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 0.2036 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 0.1462 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.9337 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 -0.7319 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -0.9954 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 1.0192 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -1.1015 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 0.7464 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.1593 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3482 1.5925 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 1.8213 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -2.0240 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -2.0586 0.0445 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 2.1711 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 0.9160 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 1.3549 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 1.6279 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -0.1771 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2936 0.6589 0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 -1.3811 -0.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -1.3857 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9056 0.9717 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6192 -0.5638 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6118 -0.5203 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 -1.5362 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -2.0229 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 2.0005 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0254 2.4335 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 2.8308 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7645 -2.6639 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 1.9075 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 2.1529 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 2.6502 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 -1.5451 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -2.0221 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 1 0 9 8 2 0 9 7 1 0 10 5 2 0 11 10 1 0 11 2 2 0 12 7 1 0 13 7 2 0 14 12 1 0 14 1 1 0 15 8 1 0 16 4 2 0 17 16 1 0 17 14 2 0 18 3 1 0 19 15 2 0 19 13 1 0 20 9 1 0 21 8 1 0 21 5 1 0 22 2 1 0 23 5 1 0 23 22 2 0 24 2 1 0 25 24 2 0 26 24 1 0 27 1 1 0 28 6 1 0 29 6 1 0 30 6 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 26 1 0 41 26 1 0 M CHG 2 19 1 20 -1 M END > (970) 9JS_5VT1_A_501 > (970) -976008.9558737767 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 1.1970 2.0475 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 0.8457 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.4567 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -0.1733 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -0.5138 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -0.2272 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 -0.5597 -0.9790 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 0.4005 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 0.6790 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.7402 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -0.1373 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -1.5117 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -2.3769 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -1.8633 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -0.4783 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.1770 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 1.4451 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 2.0917 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 1.5015 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5932 0.2471 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -0.3244 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.3920 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 -1.6093 0.7817 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 0.3490 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 2.3116 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 2.7888 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -0.3829 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -0.9966 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 0.3814 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 1.2157 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -1.8835 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -3.4454 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -2.5220 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 1.9008 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 3.0693 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 1.9916 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5709 -1.1813 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 2 0 10 3 1 0 11 2 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 20 2 0 22 16 1 0 23 22 1 0 24 15 2 0 24 11 1 0 25 1 1 0 26 1 1 0 27 4 1 0 28 5 1 0 29 9 1 0 30 10 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 17 1 0 35 18 1 0 36 19 1 0 37 21 1 0 M END > (971) 9JW_5O42_A_304 > (971) -713786.506141698 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.5283 0.0820 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -0.5149 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 0.8723 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 0.9901 -1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 0.4917 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 0.4822 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 1.3933 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -1.3054 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -2.3295 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.8577 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -1.3659 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 1.0169 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 0.5470 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 0.1970 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -0.6226 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 2.4852 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -1.7390 -0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -0.9041 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.5321 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.4346 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 0.6082 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 2.4634 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 -2.3135 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -2.1192 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -3.3135 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.4370 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -0.3904 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -0.7155 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 -1.5692 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 2.9214 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 2.9830 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.6752 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 4 2 0 6 1 1 0 7 3 2 0 8 1 2 0 9 8 1 0 11 10 1 0 11 2 2 0 12 1 1 0 13 12 2 0 13 10 1 0 13 7 1 0 14 6 1 0 14 5 1 0 15 5 1 0 16 12 1 0 17 10 2 0 17 8 1 0 18 2 1 0 19 3 1 0 20 5 1 0 21 5 1 0 22 7 1 0 23 9 1 0 24 9 1 0 25 9 1 0 26 11 1 0 27 15 1 0 28 15 1 0 29 15 1 0 30 16 1 0 31 16 1 0 32 16 1 0 M END > (972) 9KZ_5O4V_C_507 > (972) -469545.58479161386 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 -0.5423 -0.4815 -1.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 0.8632 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 -1.3638 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 1.5408 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -1.0543 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 0.4848 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -0.1613 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 1.3426 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 1.3154 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 0.5358 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.4792 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 2.7605 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -4.4436 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -5.0146 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -3.6404 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -2.3253 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -1.7354 1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -1.6646 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2601 0.9300 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 3.0112 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -0.4575 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -0.6725 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 0.7204 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 1.9925 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 2.9943 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 1.4859 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -2.2634 -0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -0.2082 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6315 2.0412 1.5670 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 2.0895 -1.1584 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 0.6047 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -0.9005 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -2.2993 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 0.5194 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 1.9948 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 0.4459 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 1.9512 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 3.5683 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -5.2335 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -3.8208 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -5.6871 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -5.5602 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -4.2049 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 -2.4046 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 1.4674 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.1326 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 3.6436 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 3.1235 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 3.3741 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -1.5637 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 -0.0746 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 2.2185 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 3.9803 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -0.8266 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 0.6269 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 5 1 1 0 7 5 1 0 9 8 2 0 10 9 1 0 11 4 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 3 1 0 19 4 1 0 19 1 1 0 20 4 1 0 21 18 1 0 21 2 2 0 22 21 1 0 22 6 1 0 23 6 2 0 24 23 1 0 25 12 1 0 25 24 2 0 26 12 2 0 26 6 1 0 26 2 1 0 27 5 2 0 28 10 2 0 28 7 1 0 29 9 1 0 30 8 1 0 31 8 1 0 31 7 2 0 32 3 1 0 33 3 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 14 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 20 1 0 48 20 1 0 49 20 1 0 50 22 1 0 51 23 1 0 52 24 1 0 53 25 1 0 54 28 1 0 55 31 1 0 M END > (973) 9M1_5Q0Z_A_500 > (973) -919245.734918933 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 -4.7226 2.5878 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 1.6957 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 -0.5578 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 0.5866 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.4301 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 0.8417 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 0.0225 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -0.8039 2.1592 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1276 0.1105 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.0087 -0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 2.9766 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 1.0562 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 1.8778 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 0.7043 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 1.3083 -1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 0.2740 -0.6994 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1646 -1.0959 -1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -1.7668 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -0.7012 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.5626 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 1.8312 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 1.7804 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 1.2137 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 1.1349 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 2.4927 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -1.9537 1.6479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3208 -2.2113 2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -2.1397 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 -2.4087 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0438 -2.5241 -1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -2.3652 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -2.1148 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 2.5421 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 3.3180 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 2.5543 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 -0.6467 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -0.3480 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6091 0.6381 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 1.5441 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -0.6878 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -0.3036 3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 4.0454 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 2.4411 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 2.6048 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 -1.8905 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -1.6718 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.4377 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 2.8151 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 2.4127 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 0.4298 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 0.3463 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 0.8932 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 3.1856 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 2.4153 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 -2.1785 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -2.6550 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -2.5559 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 -2.5239 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 -2.7307 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -2.4392 -3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.9910 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 2 2 0 7 6 2 0 9 8 1 0 9 7 1 0 11 1 1 0 12 9 2 0 13 12 1 0 14 6 1 0 16 5 1 0 16 15 2 0 16 4 1 0 17 16 2 0 18 3 1 0 19 5 1 0 20 19 2 0 20 14 1 0 21 14 2 0 21 2 1 0 22 13 2 0 22 6 1 0 23 12 1 0 23 1 1 0 24 23 1 0 25 11 1 0 25 24 1 0 26 8 1 0 27 26 1 0 27 8 1 0 28 26 1 0 28 10 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 10 1 0 33 1 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 3 1 0 38 4 1 0 39 4 1 0 40 7 1 0 8 41 1 1 42 11 1 0 43 11 1 0 44 13 1 0 45 18 1 0 46 19 1 0 47 20 1 0 48 21 1 0 49 22 1 0 50 23 1 0 51 24 1 0 52 24 1 0 53 25 1 0 54 25 1 0 26 55 1 1 56 27 1 0 57 27 1 0 58 29 1 0 59 30 1 0 60 31 1 0 61 32 1 0 M END > (974) 9M6_5ZYM_A_600 > (974) -1083019.081134217 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 -5.1124 -1.1357 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 -1.6914 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 0.5409 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5398 -0.5965 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -0.4263 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -0.8364 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.0196 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.8035 2.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1315 -0.1093 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 2.0108 -0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 -2.4944 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 -1.0548 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -1.8729 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -0.6989 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 1.1019 -1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 -0.2705 -0.7057 S 0 0 0 0 0 6 0 0 0 0 0 0 6.3198 -1.2984 -1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 1.7521 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 0.7053 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 0.5675 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.8261 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -1.7733 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -1.2168 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -2.5943 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -2.9841 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 1.9513 1.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3324 2.2121 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 2.1378 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 2.4034 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 2.5196 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 2.3652 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 2.1179 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -0.3487 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -0.8903 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -2.5504 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 0.3229 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 0.6307 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -1.5565 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -0.6471 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 0.6900 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 0.3025 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 -3.1839 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7158 -2.4170 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -2.5988 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 1.8839 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 1.6756 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 1.4431 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -2.8098 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -2.4027 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -0.4366 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -2.5531 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -3.3212 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 -4.0538 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8594 -2.4529 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 2.1740 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 2.5583 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 2.6558 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 2.5152 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 2.7237 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 2.4403 -3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 1.9976 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 2 2 0 7 6 2 0 9 8 1 0 9 7 1 0 11 1 1 0 12 9 2 0 13 12 1 0 14 6 1 0 16 5 1 0 16 15 2 0 16 4 1 0 17 16 2 0 18 3 1 0 19 5 1 0 20 19 2 0 20 14 1 0 21 14 2 0 21 2 1 0 22 13 2 0 22 6 1 0 23 12 1 0 23 1 1 0 24 23 1 0 25 11 1 0 25 24 1 0 26 8 1 0 27 26 1 0 27 8 1 0 28 26 1 0 28 10 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 10 1 0 33 1 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 3 1 0 38 4 1 0 39 4 1 0 40 7 1 0 8 41 1 1 42 11 1 0 43 11 1 0 44 13 1 0 45 18 1 0 46 19 1 0 47 20 1 0 48 21 1 0 49 22 1 0 50 23 1 0 51 24 1 0 52 24 1 0 53 25 1 0 54 25 1 0 26 55 1 1 56 27 1 0 57 27 1 0 58 29 1 0 59 30 1 0 60 31 1 0 61 32 1 0 M END > (975) 9MC_5ZYL_A_600 > (975) -1083024.341437444 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.7457 -0.8082 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -2.1391 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 -0.2163 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 0.2408 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -0.1238 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -1.1595 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 1.2397 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.7493 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 0.0744 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 1.4831 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -0.9988 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 2.1190 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 0.3236 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 1.0287 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -2.5017 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -2.7462 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -1.8869 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 3.0863 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.7486 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 0.7390 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 2.0873 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 5 1 1 0 7 5 1 0 8 5 1 0 8 4 2 0 9 6 1 0 9 4 1 0 10 7 2 0 10 4 1 0 11 6 1 0 12 7 1 0 13 11 2 0 14 13 1 0 14 9 2 0 15 2 1 0 16 2 1 0 17 11 1 0 18 12 1 0 19 12 1 0 20 13 1 0 21 14 1 0 M END > (976) 9MJ_4UCS_A_1319 > (976) -436538.1718302613 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -2.3908 2.8742 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -1.4182 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -2.1201 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -1.8607 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.2426 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -1.1436 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -1.0789 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -0.5521 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 0.5082 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 1.0073 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -0.6246 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -2.4459 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -0.2756 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 1.9997 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 -0.2979 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 1.7576 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 1.1150 0.0037 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 3.7460 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 2.8924 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 2.8871 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.4882 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -3.1451 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -2.6598 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 1.0483 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.7104 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -3.1513 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 0.6625 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 7 5 2 0 7 3 1 0 7 2 1 0 8 4 1 0 9 8 2 0 9 5 1 0 11 6 1 0 11 2 2 0 12 6 1 0 13 10 1 0 13 6 2 0 14 10 2 0 15 8 1 0 16 9 1 0 16 1 1 0 17 11 1 0 17 10 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 12 1 0 26 12 1 0 27 15 1 0 M END > (977) 9OE_5O97_A_201 > (977) -727375.2981923467 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 -3.0696 -1.3037 -0.3842 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1655 -1.3170 0.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0281 -2.3444 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 0.1820 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -0.7954 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -2.1301 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -0.4284 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -1.3841 0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 0.9140 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.8831 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 1.5287 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 2.5820 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 2.2787 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 1.4771 -0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 0.8490 -0.0544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0571 1.8719 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.2419 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 0.0117 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -2.1895 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 -1.2365 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -0.0875 -1.1645 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5249 -0.5079 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 -2.2116 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -1.5661 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -3.3422 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -2.2603 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -0.1198 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -2.2457 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -2.2416 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.1843 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 2.9252 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 2.6988 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 3.5374 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 3.2211 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.7440 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 2.3655 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 2.6238 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 0.8716 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 -1.8186 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -0.3778 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 0.3987 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 0.2235 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 6 16 15 1 0 17 16 1 0 18 15 1 0 18 2 1 0 19 3 1 0 20 1 1 0 21 15 1 0 21 1 1 0 22 21 1 0 1 23 1 6 2 24 1 1 25 3 1 0 26 3 1 0 27 4 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 20 1 0 21 41 1 6 42 22 1 0 M END > (978) 9OK_5O47_A_2000 > (978) -720428.3524066289 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.0718 -0.6344 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 0.2497 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 1.5672 -1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 0.1248 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 1.2233 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 1.0841 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -0.1448 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -1.2408 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.1102 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -0.1637 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -1.4438 0.8233 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 0.0321 0.2546 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 0.5668 1.5698 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -0.5007 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 1.6511 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 2.1736 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 1.9386 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -0.2499 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -2.2014 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -1.9610 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 1 0 12 10 1 0 13 10 1 0 14 1 1 0 15 3 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 M END > (979) 9RH_5OCM_A_302 > (979) -476631.566594514 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -2.0724 1.8602 0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 2.0105 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 3.5384 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 2.2545 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 1.4816 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -1.1741 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -2.6571 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 1.2820 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 4.8328 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -0.1652 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.6466 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 2.5741 1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0939 1.4797 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 3.0920 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.1303 -0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 1.0656 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -2.9063 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.7818 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -2.5584 0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -2.9735 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 0.4746 1.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -0.2997 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -3.1545 -1.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.4827 -1.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 -0.0651 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -2.4127 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 1.5941 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 0.7248 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -1.5681 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 -3.0951 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 -1.4183 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -2.9356 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -2.1068 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 2.9017 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -2.9827 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -3.2244 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 1.7797 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 5.3011 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 5.4943 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 4.6761 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -0.8035 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0624 -1.3082 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 3.0194 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 0.7449 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -2.1198 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.6522 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -0.6765 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -0.6187 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 2.6599 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4210 1.1228 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 -1.0247 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 -3.7376 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -0.7598 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -3.4702 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.9885 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 4 1 0 7 6 1 0 8 5 2 0 9 3 1 0 11 6 2 0 12 3 1 0 12 2 1 0 13 12 1 0 13 1 1 0 14 3 2 0 14 1 1 0 15 2 1 0 16 1 1 0 18 15 1 0 18 5 1 0 19 17 1 0 20 17 1 0 20 7 1 0 21 13 2 0 22 16 2 0 22 6 1 0 23 17 2 0 24 10 2 0 24 8 1 0 25 18 2 0 25 10 1 0 26 19 1 0 27 16 1 0 28 27 2 0 28 11 1 0 29 26 2 0 30 26 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 34 4 1 0 35 7 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 9 1 0 40 9 1 0 41 10 1 0 42 11 1 0 12 43 1 1 44 15 1 0 45 19 1 0 46 20 1 0 47 22 1 0 48 25 1 0 49 27 1 0 50 28 1 0 51 29 1 0 52 30 1 0 53 31 1 0 54 32 1 0 55 33 1 0 M END > (980) 9RS_5PB4_C_501 > (980) -907325.3634927456 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 -1.2339 -2.5203 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.5577 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -3.4917 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -1.2621 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 1.0352 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 0.1061 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 -1.5699 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 2.4822 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 0.5793 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.9161 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 0.5590 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -1.4783 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -0.1335 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 1.4139 0.9865 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4786 -0.6277 0.8132 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9916 0.7198 -1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9294 -0.1556 -0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7903 -0.6422 -0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2548 -0.7057 0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -2.9175 0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 3.2947 -0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 0.5752 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.9900 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 -1.4879 -0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -2.7049 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 1.2464 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 -4.5581 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 1.1889 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 0.2361 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 2.5103 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 2.5651 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 0.1982 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 1.1547 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -2.3488 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.8414 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.4607 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -0.9887 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 2.2686 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -1.2257 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.0755 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -1.0264 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -3.3975 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 4.2838 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 2.9535 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 1.5862 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 -0.9774 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 2 2 0 6 5 1 0 6 4 2 0 7 4 1 0 8 5 1 0 14 11 1 0 14 10 1 0 14 9 1 0 15 12 1 0 15 9 1 0 16 13 1 0 16 10 1 0 17 16 1 0 17 15 1 0 18 13 1 0 18 12 1 0 18 11 1 0 19 7 2 0 19 2 1 0 20 7 1 0 20 3 1 0 21 8 1 0 22 17 1 0 22 6 1 0 23 8 2 0 18 24 1 6 25 1 1 0 26 2 1 0 27 3 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 14 38 1 1 15 39 1 1 16 40 1 6 17 41 1 6 42 20 1 0 43 21 1 0 44 21 1 0 45 22 1 0 46 24 1 0 M END > (981) 9T6_6AAM_A_1201 > (981) -671081.9249965224 $$$$ RDKit 3D 71 76 0 0 0 0 0 0 0 0999 V2000 -5.0000 0.4451 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 -2.6916 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -2.1267 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -0.8092 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -0.3668 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 0.9467 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 0.2116 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -3.4556 0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 -3.5663 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -4.4702 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 0.5742 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1560 1.4039 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 1.3328 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 3.2839 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 3.8701 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 3.9052 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 2.6079 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 1.6731 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 0.5252 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 0.2746 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 1.1740 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 2.3385 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 0.9648 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.9515 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -0.1922 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0673 -0.7202 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -0.9631 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 -1.2180 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -1.4205 -2.1631 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -2.0007 -0.4555 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 1.2566 -0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 0.1860 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 1.9138 0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 1.4359 -0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 0.1428 -0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -2.5918 1.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 1.6099 -1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -4.4930 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.3790 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 1.3671 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 -3.7433 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -2.1293 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 -2.0350 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 -2.8190 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 -0.7600 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -2.7931 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -5.0172 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -5.1596 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -4.0137 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9771 -0.3818 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 0.8258 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7102 2.2474 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 0.4724 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 2.2736 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 1.1579 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 3.8740 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 3.2760 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 3.2379 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 4.8723 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 4.1199 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 4.7115 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -0.1491 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 3.0528 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 2.9929 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -1.1922 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 -1.5245 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 -0.1185 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1736 -1.1576 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.8267 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -0.8675 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.1509 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 1 1 0 13 12 1 0 13 7 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 21 1 0 24 23 1 0 25 23 2 0 27 20 1 0 28 5 1 0 29 27 1 0 30 27 1 0 31 6 2 0 32 31 1 0 32 7 1 0 32 4 1 0 33 18 1 0 33 14 1 0 33 6 1 0 34 24 2 0 35 34 1 0 35 26 1 0 35 25 1 0 36 28 1 0 36 9 1 0 36 2 1 0 37 12 1 0 37 11 1 0 38 9 2 0 39 1 1 0 40 1 1 0 41 2 1 0 42 2 1 0 43 3 1 0 44 3 1 0 45 7 1 0 46 8 1 0 47 10 1 0 48 10 1 0 49 10 1 0 50 11 1 0 51 11 1 0 52 12 1 0 53 12 1 0 54 13 1 0 55 13 1 0 56 14 1 0 57 14 1 0 58 15 1 0 59 15 1 0 60 16 1 0 61 16 1 0 62 19 1 0 63 22 1 0 64 24 1 0 65 25 1 0 66 26 1 0 67 26 1 0 68 26 1 0 69 27 1 0 70 28 1 0 71 28 1 0 M END > (982) 9U4_5W0E_A_1201 > (982) -1119083.2644143444 $$$$ RDKit 3D 63 68 0 0 0 0 0 0 0 0999 V2000 2.9269 0.3390 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -1.2899 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 3.4314 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 1.6469 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 3.3455 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -0.9998 -1.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2683 0.0388 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 0.5741 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.9128 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -3.4974 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -3.8338 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -3.6014 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -2.2967 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -1.6075 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -0.4497 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 0.0497 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 -0.5982 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -1.7796 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 -0.0675 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 -0.7405 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 1.2216 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5380 2.3677 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 0.9611 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 2.3028 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 0.0323 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -1.7422 -0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -0.7481 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -2.0919 0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1831 0.0640 -0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6768 1.2494 -0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.2828 1.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 0.3394 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 4.4874 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 2.2949 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 1.5333 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 4.3541 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 2.7372 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 2.9237 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -2.0076 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 0.8325 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -0.4066 -3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 1.6442 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 0.0331 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -1.7207 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 -0.9715 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -4.1030 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -3.6834 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -3.1838 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -4.8689 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -3.6201 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -4.4139 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.0315 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 0.9387 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -2.3077 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3173 -1.7678 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 2.1000 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3341 3.1777 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4028 2.7396 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5639 2.0285 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 0.6022 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 0.9819 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 3.3447 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 1.7586 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 3 1 0 7 6 1 0 8 7 1 0 9 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 19 1 0 21 19 2 0 24 4 1 0 25 23 1 0 25 2 1 0 25 1 2 0 26 2 2 0 27 26 1 0 27 6 1 0 27 1 1 0 28 14 1 0 28 10 1 0 28 2 1 0 29 20 2 0 30 29 1 0 30 22 1 0 30 21 1 0 31 24 1 0 31 23 1 0 31 3 1 0 32 9 1 0 32 8 1 0 33 3 2 0 34 4 1 0 35 4 1 0 36 5 1 0 37 5 1 0 38 5 1 0 6 39 1 6 40 7 1 0 41 7 1 0 42 8 1 0 43 8 1 0 44 9 1 0 45 9 1 0 46 10 1 0 47 10 1 0 48 11 1 0 49 11 1 0 50 12 1 0 51 12 1 0 52 15 1 0 53 16 1 0 54 18 1 0 55 20 1 0 56 21 1 0 57 22 1 0 58 22 1 0 59 22 1 0 60 23 1 0 61 23 1 0 62 24 1 0 63 24 1 0 M END > (983) 9U7_5W0F_A_1201 > (983) -910311.6765926961 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.0770 -1.7537 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -0.9635 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -0.8914 0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 0.1372 -0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5845 1.1774 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.7053 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -0.4719 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 0.7105 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 0.0708 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.3103 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.4929 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 0.7089 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 2.0060 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 0.9068 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 2.1389 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 2.4751 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 0.3072 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -1.1918 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -0.9880 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.7960 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 0.4427 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 4 5 1 1 6 5 1 0 7 4 1 0 8 4 1 0 9 8 1 0 9 3 1 0 10 9 2 0 11 3 1 0 12 5 1 0 13 5 1 0 14 6 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 8 1 0 M END > (984) 9V2_5OH3_B_202 > (984) -300542.3389186491 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 3.4778 0.7674 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 0.0779 0.1049 S 0 0 0 0 0 6 0 0 0 0 0 0 1.7744 -0.4213 1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -1.1290 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 1.1230 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 0.8499 0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4351 1.9425 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 1.7428 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 0.4516 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -0.7112 0.3272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9393 -1.9186 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -0.5153 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1453 -1.6146 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 0.9162 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 2.1426 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 0.8588 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 1.9490 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 2.9214 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.6534 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 1.8399 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 0.4167 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 0.3307 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.7224 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -2.5940 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 -0.5717 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -1.4402 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 1 0 12 6 1 0 13 12 1 0 14 5 1 0 15 5 1 0 6 16 1 1 17 7 1 0 18 7 1 0 19 4 1 0 20 8 1 0 21 9 1 0 22 9 1 0 10 23 1 1 24 11 1 0 12 25 1 6 26 13 1 0 M END > (985) 9VH_5OHT_A_702 > (985) -668947.9475772972 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.7660 -0.0383 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.0755 0.1399 S 0 0 0 0 0 6 0 0 0 0 0 0 3.5229 -0.8750 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 1.2707 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -0.8964 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -0.2106 -0.2979 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2992 1.2268 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 1.9851 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.4545 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -0.0459 0.4322 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9262 -0.4754 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -0.8531 -0.4682 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6877 -2.2073 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -1.9577 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.7150 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -0.1822 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.2981 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 1.6021 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 2.9827 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 1.8613 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 1.5920 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 1.9863 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -0.1905 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -1.4243 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -0.8081 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -2.3655 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 1 0 12 6 1 0 13 12 1 0 14 5 1 0 15 5 1 0 6 16 1 1 17 7 1 0 18 7 1 0 19 8 1 0 20 8 1 0 21 9 1 0 22 9 1 0 10 23 1 1 24 11 1 0 12 25 1 6 26 13 1 0 M CHG 2 4 -1 8 1 M END > (986) 9VH_5OHY_B_707 > (986) -668925.9527455888 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -3.6899 -0.5896 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 -0.3645 -0.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 -0.6301 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.0275 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9742 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.3874 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 0.9375 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 1.4756 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 0.6984 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 1.2582 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 0.4497 -0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 0.3431 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 -0.9981 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -1.1672 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -0.9259 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -1.2389 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 0.4163 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -1.4120 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -1.7800 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 1.5439 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 2.5087 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 1.2501 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 2.2853 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 0.9239 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -1.7148 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 -2.2003 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 3 2 0 10 9 1 0 11 10 1 0 11 2 1 0 12 11 1 0 12 1 2 0 13 2 2 0 13 1 1 0 14 6 2 0 14 3 1 0 15 1 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 10 1 0 23 10 1 0 24 12 1 0 25 13 1 0 26 14 1 0 M END > (987) 9VQ_5OIC_A_302 > (987) -383733.219921211 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.0021 -1.0448 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3066 0.6499 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -0.2652 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 0.0473 0.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -0.4755 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -1.2181 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 0.0210 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7854 1.3047 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 1.9390 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 0.9050 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 1.2368 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 0.2110 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 0.2495 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -1.3261 0.0358 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -0.4296 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -1.4692 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -1.8625 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 0.4271 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 1.6907 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 0.4941 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7907 -1.3103 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -0.1318 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.2634 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 2.0119 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 1.0494 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 2.3752 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 2.7421 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 1.2850 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -0.2500 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -0.2605 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 1 0 15 10 2 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 3 1 0 7 23 1 1 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 13 1 0 29 13 1 0 30 13 1 0 M END > (988) 9VZ_5OIM_A_301 > (988) -647667.9625847684 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 3.2760 -0.2220 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 0.8326 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 0.8354 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -2.5178 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 1.5090 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.9747 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 1.7350 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 1.1634 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 1.8698 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 -0.9774 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -0.5972 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -1.3009 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -0.9813 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -1.2973 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.5935 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.1109 1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 1.2433 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 0.1139 -1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -1.0179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -0.3826 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.0891 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 1.0945 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 -2.9277 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -2.8520 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -2.9276 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 2.5940 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4792 1.1660 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4803 1.1664 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 2.8109 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -2.0640 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -0.8806 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 0.4818 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -2.3891 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.9888 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -2.3854 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -0.9828 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.4855 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -0.8742 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4190 1.8372 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 -0.9416 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 1 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 2 2 0 17 1 1 0 18 3 2 0 18 2 1 0 19 3 1 0 19 1 2 0 20 10 2 0 20 4 1 0 21 20 1 0 21 6 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 5 1 0 30 7 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 18 1 0 41 21 1 0 M END > (989) 9W8_5OIR_A_302 > (989) -575197.3822728214 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 2.5505 -0.8279 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -0.3865 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 0.4343 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 0.0848 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -0.7246 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 -0.6153 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8269 -1.0875 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 -0.2770 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 0.2882 -1.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 1.2910 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 2.4243 -0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 0.8989 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.4001 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -2.1721 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -2.6596 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 -1.8214 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -0.4951 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 0.0235 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 1.4469 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 2.2312 0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 1.8025 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -1.4389 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 1.4976 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 0.1252 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 1.1416 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 -0.0098 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -0.3643 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -1.7738 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9971 0.4249 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -1.2133 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8665 -0.9863 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 -2.1448 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0336 -0.6312 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 0.7720 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -0.6328 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -2.8091 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -3.7001 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0748 -2.2145 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 0.1820 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 2.8186 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 3 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 13 1 1 0 14 1 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 18 1 0 20 19 2 0 21 19 1 0 21 12 2 0 22 2 1 0 23 3 1 0 24 3 1 0 25 4 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 14 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 21 1 0 M END > (990) 9X0_6AGT_D_601 > (990) -590083.5267035831 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -5.6464 -1.9797 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 -1.5754 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -0.2383 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 0.0952 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 -0.8972 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -2.2385 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -2.5572 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.4118 -1.6875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 0.8701 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 1.5895 -1.7668 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 2.7928 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 3.5368 -0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 3.0852 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 1.5754 -0.0330 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 0.8850 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 1.7196 1.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 1.2065 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.1373 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -0.5663 2.3138 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.2068 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 2.0816 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -1.0981 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -2.3029 1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.4607 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -1.2878 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -1.3244 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 -2.1278 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -2.8896 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -2.8469 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -2.0437 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 1.6826 -1.3274 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3240 -1.1305 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -2.7522 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -2.3865 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 0.5350 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.9992 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -3.5946 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.0213 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 3.8499 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 3.4188 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 1.3804 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 1.3353 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 2.9158 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 2.4935 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -0.7348 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 -2.1619 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -3.5201 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -3.4403 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.9858 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 17 1 0 22 18 2 0 23 22 1 0 24 22 1 0 24 15 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 25 1 0 31 9 1 0 31 4 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 3 1 0 36 6 1 0 37 7 1 0 38 10 1 0 39 13 1 0 40 13 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 45 26 1 0 46 27 1 0 47 28 1 0 48 29 1 0 49 30 1 0 M CHG 2 14 1 23 -1 M END > (991) 9XK_5OKT_A_301 > (991) -1515002.4091979337 $$$$ RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 0.0391 -1.4416 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.9895 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 0.3514 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -1.5705 -0.3550 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.0266 -2.8217 0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -1.5401 -1.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -0.3312 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 -0.6917 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 0.2985 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 1.6351 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 1.9923 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 1.0037 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 1.2963 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 2.4880 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 2.3331 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 1.0596 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 0.6292 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 1.5237 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 1.0949 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -0.2360 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 -0.6571 0.1240 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -1.1451 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -0.7079 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -2.4503 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.4562 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -0.8049 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 -1.7398 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2194 0.0303 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 2.4038 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 3.0259 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 3.1082 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 2.5571 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 1.7740 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -2.1733 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -1.3910 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 2 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 13 3 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 3 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 2 0 23 17 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 15 1 0 32 18 1 0 33 19 1 0 34 22 1 0 35 23 1 0 M END > (992) 9Y8_5OMG_A_402 > (992) -897602.5353165749 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -1.3628 3.2564 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -1.0178 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 0.3063 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -2.1500 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -1.6103 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -0.4444 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 0.7237 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 -1.1778 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -2.2745 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -2.8009 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -3.3527 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 2.8913 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -0.7942 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 -0.8781 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 -0.4373 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -1.3844 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9915 1.5642 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 0.5405 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 0.8935 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 2.2606 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 0.1784 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 1.0702 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 2.4388 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -1.0898 0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 3.4912 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 1.8697 -0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -0.7797 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 4.2865 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.5895 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -2.9362 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -2.4074 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -1.2719 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -0.7670 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 -0.0833 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 -2.2696 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 -0.7874 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 -1.9321 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -3.6060 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -3.1824 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -2.0050 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -4.0803 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -2.9092 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -3.8798 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 3.6454 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -0.4231 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 0.3241 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 -1.2783 -2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -0.0299 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -2.1186 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -1.8354 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -0.5588 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 1.3119 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 10 9 1 0 11 9 1 0 12 1 2 0 13 8 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 12 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 1 1 0 21 19 1 0 22 21 2 0 22 3 1 0 23 22 1 0 23 20 1 0 24 21 1 0 24 9 1 0 24 2 1 0 25 23 2 0 26 7 2 0 27 18 1 0 27 8 1 0 28 1 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 11 1 0 42 11 1 0 43 11 1 0 44 12 1 0 45 13 1 0 46 15 1 0 47 15 1 0 48 15 1 0 49 16 1 0 50 16 1 0 51 16 1 0 52 17 1 0 M END > (993) 9YE_5ONI_A_401 > (993) -735889.0295144594 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -1.3542 -3.2648 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.0208 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 -0.3019 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 2.1561 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 1.6203 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 0.4568 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.7147 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 1.1610 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 2.2703 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 3.3493 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 2.7974 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -2.9041 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 0.7859 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 0.8874 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 0.4553 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 1.4074 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -1.5784 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -0.5518 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -0.9004 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -2.2662 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -0.1813 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -1.0696 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -2.4395 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 1.0883 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 -3.4900 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -1.8594 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 0.7668 0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -4.2937 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 2.9401 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 2.5975 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 1.2804 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 2.4199 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 0.0990 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 0.7807 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 0.7617 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 2.2521 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 1.9244 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 4.0754 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.8780 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.9061 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 3.5995 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 2.0008 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 3.1833 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -3.6605 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 0.4056 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -0.2939 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 0.0358 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5425 1.3038 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 1.8652 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 2.1395 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 0.5880 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 -1.3295 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 10 9 1 0 11 9 1 0 12 1 2 0 13 8 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 12 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 1 1 0 21 19 1 0 22 21 2 0 22 3 1 0 23 22 1 0 23 20 1 0 24 21 1 0 24 9 1 0 24 2 1 0 25 23 2 0 26 7 2 0 27 18 1 0 27 8 1 0 28 1 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 11 1 0 42 11 1 0 43 11 1 0 44 12 1 0 45 13 1 0 46 15 1 0 47 15 1 0 48 15 1 0 49 16 1 0 50 16 1 0 51 16 1 0 52 17 1 0 M END > (994) 9YE_5OOI_A_401 > (994) -735889.8315951272 $$$$ RDKit 3D 50 51 0 0 0 0 0 0 0 0999 V2000 1.9854 1.2511 1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 2.2206 -0.0572 P 0 0 2 0 0 5 0 0 0 0 0 0 3.1302 3.0380 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 3.2154 0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 1.4956 -1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 0.5324 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -0.5980 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -1.5288 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -1.7394 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -2.3305 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -3.1626 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 -2.2369 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -3.0371 2.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -1.3788 0.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -0.5462 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 2.0829 1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 0.9062 0.9105 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9893 0.0141 -0.1489 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2771 -0.3847 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.2646 -0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7152 -2.0950 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 1.3139 0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3255 2.2843 1.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 0.0893 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -0.7916 -0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9465 -1.9912 -1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 0.9830 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.2143 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -2.6237 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -0.8817 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -2.3805 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -3.6805 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -3.6545 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -1.2737 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 0.1733 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 1.8344 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.3352 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 0.5777 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -1.2365 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -1.7368 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 3.8421 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 1.8327 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 1.8263 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 2.7495 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 2.9986 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -0.4687 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.4050 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.1982 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -2.8995 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -2.5829 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 2 4 1 1 5 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 7 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 17 1 0 23 22 1 0 24 22 1 0 25 24 1 0 25 20 1 0 26 25 1 0 26 9 1 0 27 6 1 0 28 6 1 0 29 9 1 0 30 9 1 0 31 13 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 17 37 1 1 18 38 1 6 39 19 1 0 20 40 1 1 41 3 1 0 22 42 1 6 43 23 1 0 44 23 1 0 45 23 1 0 46 24 1 0 47 24 1 0 25 48 1 6 49 11 1 0 50 26 1 0 M CHG 4 4 -1 14 1 21 -1 23 1 M END > (995) 9YM_5W70_B_501 > (995) -1039358.6260776712 $$$$ RDKit 3D 50 51 0 0 0 0 0 0 0 0999 V2000 -1.0933 -0.8437 1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -2.1788 0.3776 P 0 0 2 0 0 5 0 0 0 0 0 0 -2.5305 -2.9468 0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -3.0901 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -2.0732 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 -1.3718 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -0.0484 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.8809 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 0.6860 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 2.0220 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 2.8723 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 2.2594 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 3.4445 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 1.3563 0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 0.2128 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.1837 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 -0.2701 0.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2943 1.1048 0.9281 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1462 1.0232 1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 1.5979 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1042 1.6771 -1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 -1.2939 0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9147 -1.5913 1.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -0.8175 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 0.6445 -1.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 0.8920 -0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -1.9713 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -1.2270 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 1.4527 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -0.2965 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 3.1430 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 4.1384 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 3.9467 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 1.5182 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -0.4784 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 0.5619 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -0.6273 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 1.8024 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 1.8692 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 2.5915 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -3.8832 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -2.2214 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -2.0504 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -0.6888 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -2.2422 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -1.4820 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.9185 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 0.9529 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 2.3720 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 0.2918 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 2 4 1 6 5 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 7 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 17 1 0 23 22 1 0 24 22 1 0 25 24 1 0 25 20 1 0 26 25 1 0 26 9 1 0 27 6 1 0 28 6 1 0 29 9 1 0 30 9 1 0 31 13 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 17 37 1 1 18 38 1 1 39 19 1 0 20 40 1 1 41 3 1 0 22 42 1 6 43 23 1 0 44 23 1 0 45 23 1 0 46 24 1 0 47 24 1 0 25 48 1 6 49 11 1 0 50 26 1 0 M CHG 4 4 -1 14 1 21 -1 23 1 M END > (996) 9YM_5W71_B_501 > (996) -1039358.162171171 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.4910 -1.6260 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -0.9729 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 0.9498 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 3.6689 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 3.2092 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 1.8704 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 5.5215 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -0.8657 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -1.8029 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -2.8835 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -2.8654 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -1.7105 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -0.6531 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -0.6667 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -3.9627 0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -1.8356 0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 0.5013 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 0.7138 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 1.7750 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -2.7215 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -2.3162 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -0.4663 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 1.4170 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 2.7576 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 5.0069 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 -0.2843 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 0.1358 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -2.0688 -0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 3.9244 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 1.5271 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 6.5872 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 5.3803 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 5.0644 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -3.7738 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 0.2071 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -3.8328 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -2.6840 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 0.2623 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 0.9751 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 1.5182 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -0.1932 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 2.5898 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.0691 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 1.6143 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -2.9555 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 0.7166 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 3.0787 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 0.7227 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 -0.3940 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 0.7606 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0867 0.7736 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 6 3 2 0 10 9 2 0 11 10 1 0 12 11 2 0 12 1 1 0 13 12 1 0 14 13 2 0 14 9 1 0 15 11 1 0 16 9 1 0 17 14 1 0 18 17 1 0 19 17 1 0 20 1 2 0 21 20 1 0 21 2 1 0 22 3 1 0 22 2 2 0 22 1 1 0 23 3 1 0 24 23 2 0 24 4 1 0 25 4 1 0 25 7 1 0 26 8 1 0 26 2 1 0 27 8 1 0 28 8 2 0 29 5 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 7 1 0 34 10 1 0 35 13 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 18 1 0 41 18 1 0 42 19 1 0 43 19 1 0 44 19 1 0 45 21 1 0 46 23 1 0 47 24 1 0 48 26 1 0 49 27 1 0 50 27 1 0 51 27 1 0 M END > (997) 9ZC_5XRD_A_301 > (997) -803295.0377066431 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 1.0988 -1.4623 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -1.7967 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -0.1260 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -0.8014 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 0.8706 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 0.5427 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.1742 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -0.1280 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 1.5657 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 1.1500 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 0.1583 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 1.6042 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 -0.7314 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -2.2265 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -2.8243 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 1.9179 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 -0.4642 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 0.0560 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 0.9603 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 1.9703 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 2.0389 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 2.1696 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 1.6616 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 6 4 2 0 7 4 1 0 8 7 1 0 9 6 1 0 10 9 1 0 10 8 1 0 11 3 1 0 12 11 1 0 13 11 2 0 14 1 1 0 15 2 1 0 16 5 1 0 17 8 1 0 18 8 1 0 19 10 1 0 20 10 1 0 21 12 1 0 22 12 1 0 23 12 1 0 M END > (998) 9ZE_4LM3_A_801 > (998) -384766.40460360114 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -3.2610 1.1624 -2.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 0.9681 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 1.6139 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -0.0111 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -0.8776 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 -0.1691 1.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.1108 1.4281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -1.5381 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -2.5728 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -2.2459 -0.6117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 -0.6038 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -0.0655 0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 1.1969 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 1.8081 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.8982 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -0.0282 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 1.2295 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 1.8846 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 1.3990 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 2.2952 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -0.9689 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -3.5549 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -2.6075 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 2.6730 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 1.0813 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 2.1429 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 2.9235 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 1.1667 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 2.7265 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 2.2620 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 2 0 16 11 1 0 17 16 2 0 17 15 1 0 18 17 1 0 19 3 1 0 20 3 1 0 21 5 1 0 22 9 1 0 23 9 1 0 24 14 1 0 25 14 1 0 26 14 1 0 27 15 1 0 28 18 1 0 29 18 1 0 30 18 1 0 M END > (999) A0C_4UVG_A_1273 > (999) -749652.1640239849 $$$$ RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -3.4871 0.6415 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 -2.3646 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -0.9896 0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2374 0.0703 0.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6872 1.4110 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4323 1.7745 0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5819 0.6190 0.4780 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3087 -0.0165 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -1.5506 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -0.6046 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 0.6046 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 0.3559 0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -1.9987 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 2.9756 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 2.3877 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -0.3174 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -2.9733 -0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 0.3251 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 1.7296 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -3.0268 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.2472 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -1.0731 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.1744 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 1.3169 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.9367 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 0.7876 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 0.1844 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -1.9536 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -1.9495 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -0.6098 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -1.7470 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 2.7746 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 3.2501 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 0.4649 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -2.3330 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 1 0 9 8 1 0 10 7 1 0 10 3 1 0 11 8 1 0 11 7 1 0 12 1 1 0 13 9 1 0 14 6 1 0 15 5 1 0 16 4 1 0 17 2 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 6 4 23 1 1 5 24 1 6 6 25 1 1 7 26 1 1 27 8 1 0 28 9 1 0 29 9 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 16 1 0 35 17 1 0 M END > (1000) A0K_5ONT_A_505 > (1000) -600022.6766736751 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 3.5613 0.9506 1.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 0.9634 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 1.7101 0.5931 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 1.6321 -0.3934 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -0.4409 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7956 -0.2892 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 0.1209 -2.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.6648 -1.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -1.2278 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.2167 1.1103 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -1.1292 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -1.5726 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -1.4345 -0.6864 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0935 -2.6180 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -0.1148 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 0.2575 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -0.5808 1.8675 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 0.7772 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 1.9825 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 2.3230 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 1.4559 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -0.7836 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -1.2085 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -2.2599 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -1.8426 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -1.4330 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -2.5302 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 -3.5499 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -2.6438 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 0.5206 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 2.6606 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 3.2640 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 1.6943 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 1 6 5 1 0 7 6 2 0 8 6 1 0 9 5 1 0 10 5 1 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 9 1 0 23 9 1 0 24 9 1 0 25 12 1 0 13 26 1 6 27 14 1 0 28 14 1 0 29 14 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 M END > (1001) A21_3BZU_B_293 > (1001) -932311.9730771421 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -4.5097 -0.3680 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -0.6657 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.6671 0.4048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 2.9672 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 0.3568 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -0.0745 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 0.5589 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -2.4639 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.9466 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -3.1952 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -2.9717 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -2.5020 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -2.2464 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -3.2326 0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -3.1735 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -1.7875 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -1.6340 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 0.7574 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 0.6083 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 3.4966 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 3.7372 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 3.2802 -0.8258 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 1.9238 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 1.3609 1.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.5594 -0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 0.1656 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -0.2757 2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 -0.2534 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -0.7696 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.3994 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.8765 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -2.2641 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -3.1402 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -3.5757 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -2.3199 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -1.8717 -3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -3.5985 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -3.8237 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -2.5060 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 1.7408 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 3.5593 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 4.7992 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.4176 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -0.9074 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 0.6978 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -0.3708 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.3163 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -1.2768 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 2 0 7 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 14 1 0 16 15 1 0 16 2 2 0 17 16 1 0 17 1 2 0 18 1 1 0 19 18 2 0 19 3 1 0 19 2 1 0 20 4 2 0 21 4 1 0 22 21 1 0 23 22 1 0 24 23 2 0 24 5 1 0 25 23 1 0 25 7 2 0 26 7 1 0 27 5 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 6 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 15 1 0 39 17 1 0 40 18 1 0 41 21 1 0 42 21 1 0 43 26 1 0 44 26 1 0 45 26 1 0 46 27 1 0 47 27 1 0 48 27 1 0 M END > (1002) A2I_5YQL_A_1001 > (1002) -957993.6132676865 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 3.5485 1.9299 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 2.2141 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 1.1855 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -0.1176 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 -0.3969 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.6288 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -2.0957 -0.0369 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.9439 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.1658 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 -1.0397 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.7049 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.5271 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -2.6368 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -1.4718 -0.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -1.4572 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 -2.1224 1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -0.5860 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 0.9701 -1.0696 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 1.4032 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 2.3989 -0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.6671 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.9217 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.8984 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 0.6549 0.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 0.0284 2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 3.7749 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 2.7277 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 3.2325 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 1.3986 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -0.9259 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 0.4107 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 -0.6438 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -0.4110 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -3.0489 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -3.2577 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -0.8803 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 -0.3571 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2617 -1.1082 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 2.1305 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -0.2874 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.5805 3.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -0.8395 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 4.3276 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 4.4437 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 3.3604 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 23 1 0 26 21 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 6 1 0 32 9 1 0 33 10 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 17 1 0 38 17 1 0 39 22 1 0 40 25 1 0 41 25 1 0 42 25 1 0 43 26 1 0 44 26 1 0 45 26 1 0 M END > (1003) A2X_5YQM_A_402 > (1003) -1135988.4797471438 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -1.9179 3.4669 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 -2.5864 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 2.4995 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -3.1392 -1.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 3.1020 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -0.3044 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 1.0607 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -0.9776 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -2.2614 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 1.0840 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 0.8134 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -1.2265 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -0.4196 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -2.9220 -1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 2.6904 -0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -1.2609 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 1.1280 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 1.7582 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 -2.3757 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -0.2871 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -0.9919 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -0.4990 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 1.4116 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 -0.6396 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 -1.0997 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 0.6893 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 4.4418 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 3.5856 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 3.0434 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 -2.8704 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 -3.2615 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -2.6689 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 2.9282 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 3.0707 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 2.5485 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -2.6571 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -3.9208 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 3.4435 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 -0.8438 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 1.5855 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -2.0390 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 -2.7654 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 1.6468 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 1.3551 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -2.2323 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 0.5499 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 8 6 1 0 14 9 2 0 15 1 1 0 16 2 1 0 17 3 1 0 18 10 2 0 18 5 1 0 18 7 1 0 19 14 1 0 19 4 1 0 20 10 1 0 20 8 2 0 21 20 1 0 21 13 2 0 21 9 1 0 22 12 1 0 22 11 2 0 23 15 1 0 23 11 1 0 24 16 1 0 24 12 2 0 25 22 1 0 25 19 2 0 25 13 1 0 26 24 1 0 26 23 2 0 26 17 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 3 1 0 36 4 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 8 1 0 42 9 1 0 43 10 1 0 44 11 1 0 45 12 1 0 46 13 1 0 M END > (1004) A3F_3MTF_B_501 > (1004) -743831.8329470801 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -0.8323 2.6496 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 0.2382 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 1.4602 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 3.7036 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 0.2091 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 0.5863 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 3.2931 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.5305 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 1.9185 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.3968 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 1.4525 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -0.7694 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 2.6109 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 1.1674 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -1.0612 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -2.0606 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 -3.2405 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -3.4354 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -2.4570 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -1.2782 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 0.5249 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1292 0.7310 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -0.5311 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 -2.8247 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 -2.6325 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -0.6720 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 4.6567 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 3.9937 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 2.4708 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 -1.8960 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -4.0124 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -4.3568 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -0.5227 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6439 1.6646 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6860 -0.8629 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -3.1258 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -3.1954 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -3.2546 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -1.9047 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -2.4591 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -3.6314 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 2 2 0 7 4 1 0 8 3 1 0 9 7 2 0 11 9 1 0 11 5 1 0 12 10 1 0 13 11 2 0 13 4 1 0 13 1 1 0 14 9 1 0 14 6 3 0 15 5 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 12 2 0 21 8 1 0 22 21 1 0 23 22 2 0 23 10 1 0 24 10 1 0 25 19 1 0 26 2 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 20 1 0 34 22 1 0 35 23 1 0 36 24 1 0 37 24 1 0 38 24 1 0 39 25 1 0 40 25 1 0 41 25 1 0 M END > (1005) A3H_5OPV_A_301 > (1005) -666992.6897171028 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 4.1006 0.5990 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -0.2750 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -0.1361 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.2069 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -1.9854 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -1.8348 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.8958 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -0.7025 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 0.5737 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 -1.7689 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -1.5684 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -2.6376 0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -0.3669 0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 0.6507 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.9614 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 2.7263 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 1.9232 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 2.3773 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 2.7832 -0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 0.3023 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 1.6315 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 0.5569 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 0.5695 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -1.3238 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -2.7085 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -2.4231 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -2.7757 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 -2.4250 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -3.5153 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 2.2935 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 3.7930 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 1 0 10 8 2 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 14 9 2 0 15 14 1 0 16 15 1 0 17 16 2 0 17 9 1 0 18 17 1 0 19 18 3 0 20 1 1 0 21 1 1 0 22 1 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 10 1 0 28 12 1 0 29 12 1 0 30 15 1 0 31 16 1 0 M END > (1006) A3K_5OPU_A_301 > (1006) -501016.2827462734 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 0.3044 -1.5739 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -2.0565 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -2.6133 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.8538 -1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 -1.2156 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 0.0364 0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8332 -0.3121 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.1883 -0.2897 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3524 2.3778 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 1.2558 -0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8578 2.5650 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 0.6680 1.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4230 0.0628 0.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -1.0891 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.4139 1.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -0.4298 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 0.5049 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 1.5927 -0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 1.7039 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 0.8964 -0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -0.1901 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -1.0069 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -1.1630 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -2.6824 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -3.6311 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -1.2152 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -1.9583 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -0.9217 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 0.4193 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 0.9810 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 3.0911 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 0.5781 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 2.5374 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.4764 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 -1.6464 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 2.5660 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 -0.7715 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -1.8130 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 13 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 5 1 0 6 29 1 1 8 30 1 6 31 9 1 0 10 32 1 6 33 11 1 0 12 34 1 1 35 14 1 0 36 19 1 0 37 22 1 0 38 22 1 0 M END > (1007) A3N_3V7Y_A_302 > (1007) -665079.5971344594 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -3.4516 0.0756 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.0896 1.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.7618 -0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 2.1261 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 2.4231 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 1.5965 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.3111 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -0.1459 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 0.8433 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 0.5571 -0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -1.5176 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -1.8669 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 0.1858 0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -0.8093 0.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 1.0557 0.8165 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4689 1.5704 -0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3378 0.5283 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -0.8211 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2279 0.1310 -0.2203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1153 1.4150 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -0.5861 -0.2896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8799 -1.9593 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5293 -2.0989 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -3.1623 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -3.2949 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 2.2467 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 2.7345 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 2.6234 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 3.4770 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 -0.4022 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 1.3079 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -2.8761 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 0.9236 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 0.4743 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0841 2.2984 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 -0.1871 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -0.4930 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 0.1462 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 1.7876 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -0.7435 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -1.9371 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -4.0692 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -3.0836 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 -2.4819 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 2.5798 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 3.1101 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 1.5422 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 1 1 0 14 12 1 0 14 7 1 0 15 2 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 14 1 0 19 18 1 0 20 19 1 0 21 19 1 0 21 13 1 0 22 21 1 0 23 22 1 0 23 18 1 0 24 22 1 0 25 24 1 0 26 16 1 0 27 2 1 0 28 2 1 0 29 5 1 0 30 10 1 0 31 10 1 0 32 12 1 0 33 13 1 0 15 34 1 1 16 35 1 1 36 17 1 0 18 37 1 1 19 38 1 6 39 20 1 0 21 40 1 6 22 41 1 1 42 24 1 0 43 24 1 0 44 25 1 0 45 26 1 0 46 26 1 0 47 26 1 0 M END > (1008) A3T_4RRR_A_201 > (1008) -819812.4348736644 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.9707 0.9010 -0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 1.7273 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 1.5178 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 0.2972 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -0.6799 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -0.3230 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -1.1518 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -1.8111 0.8943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -1.5285 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -0.2683 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 2.1867 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 2.4501 -0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -1.8495 -1.5241 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.3538 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -0.6101 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 1.0705 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2662 1.1303 -0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0473 -0.1982 0.6637 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8196 0.3666 0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1213 2.7006 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -2.0750 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -0.8415 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -2.1951 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 2.9243 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 2.4304 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -2.2086 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -2.2210 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 -1.0626 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 0.9866 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 0.5627 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 0.0630 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 1.0781 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 14 13 1 0 16 11 1 0 17 16 1 0 17 12 1 0 18 16 1 0 18 15 1 0 18 14 1 0 19 17 1 0 19 15 1 0 19 10 1 0 20 2 1 0 21 7 1 0 22 7 1 0 23 9 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 14 1 0 16 29 1 6 17 30 1 6 18 31 1 1 19 32 1 1 M END > (1009) A4D_3IOB_B_302 > (1009) -807734.6548477774 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.9845 -2.2763 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -1.0015 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -1.4862 -0.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -2.4338 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -0.1948 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 1.9026 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 -1.0320 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 1.9649 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 2.6512 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.2451 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 0.7698 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6362 -0.5765 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 0.1206 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 0.7191 -0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 1.4880 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 0.1767 -0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9831 0.3167 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -2.2365 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -3.4508 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.1911 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 2.8845 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -0.8657 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -1.1426 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 2.7706 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 2.1685 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 3.0614 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 3.2947 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 2.6845 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 1.3045 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 -1.1769 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 1.3829 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 2.2720 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 0.0004 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.0952 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -0.6193 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -2.2339 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 1 1 0 5 3 1 0 8 6 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 2 1 0 13 10 1 0 13 5 2 0 13 2 1 0 14 8 1 0 14 5 1 0 15 6 1 0 16 15 1 0 16 7 1 0 17 16 1 0 17 14 1 0 18 7 1 0 19 4 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 9 1 0 29 11 1 0 30 12 1 0 31 15 1 0 32 15 1 0 16 33 1 6 34 17 1 0 35 17 1 0 36 18 1 0 M END > (1010) A4G_5WBM_B_302 > (1010) -502649.9150142088 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 3.0994 -2.7740 0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -3.1533 0.8336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8342 -2.6564 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -2.6431 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -3.1023 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -1.8349 -0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -1.2203 -1.6944 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.3517 -1.5944 -3.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 -1.4788 -1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 0.3386 -1.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 0.7956 -2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 1.6284 -1.2458 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2523 2.8988 -0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 0.9447 0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3783 0.4783 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 2.0604 1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8540 2.8158 1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 2.8876 0.3299 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6210 2.3352 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 2.8099 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 2.1065 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 1.0791 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -0.0434 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 -0.2902 0.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -0.8663 1.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 -0.6196 2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 0.3583 1.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 1.2011 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -1.7684 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -2.6510 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -3.0083 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -4.2497 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -1.5702 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -3.0596 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 -2.9838 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 1.4147 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -0.0733 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 1.8165 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.1006 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 1.1378 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 1.6688 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 3.3521 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 3.9355 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 3.6937 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -1.2035 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 0.2076 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -1.3154 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 22 1 0 28 19 1 0 29 1 1 0 30 5 1 0 31 1 1 0 2 32 1 1 33 3 1 0 34 3 1 0 35 3 1 0 36 11 1 0 37 11 1 0 12 38 1 6 14 39 1 1 40 15 1 0 16 41 1 1 42 17 1 0 18 43 1 1 44 20 1 0 45 24 1 0 46 24 1 0 47 26 1 0 M END > (1011) A5A_2ZTG_A_801 > (1011) -1139498.0026437007 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 3.1030 -2.7700 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -3.1515 0.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8373 -2.6557 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -2.6425 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -3.1036 0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.8331 -0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -1.2204 -1.6943 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7405 -1.4803 -1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -1.5947 -3.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 0.3389 -1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 0.7977 -2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 1.6312 -1.2454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2488 2.9008 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 0.9474 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3778 0.4828 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 2.0624 1.1366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8500 2.8191 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 2.8885 0.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6241 2.3342 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 2.8074 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 2.1026 -0.3689 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 1.0758 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -0.0475 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 -0.2957 0.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -0.8697 1.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.6215 2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 0.3575 1.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.1995 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -3.0034 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -2.6529 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -1.7643 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -4.2480 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -2.9823 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -1.5696 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -3.0603 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 1.4168 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -0.0704 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.8206 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.1023 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 1.1429 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 1.6699 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 3.3559 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 3.9361 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 3.6912 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 -1.2093 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 0.2017 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -1.3168 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 22 1 0 28 19 1 0 29 1 1 0 30 5 1 0 31 1 1 0 2 32 1 1 33 3 1 0 34 3 1 0 35 3 1 0 36 11 1 0 37 11 1 0 12 38 1 6 14 39 1 1 40 15 1 0 16 41 1 1 42 17 1 0 18 43 1 1 44 20 1 0 45 24 1 0 46 24 1 0 47 26 1 0 M END > (1012) A5A_3HXZ_D_442 > (1012) -1139498.156026525 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 3.0872 -2.7880 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -3.1627 0.8325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8220 -2.6670 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -2.6464 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -3.1022 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -1.8367 -0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 -1.2173 -1.6941 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.3575 -1.5920 -3.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -1.4709 -1.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 0.3406 -1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 0.7939 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 1.6222 -1.2457 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2639 2.8950 -0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 0.9366 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3802 0.4646 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 2.0533 1.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8664 2.8037 1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 2.8852 0.3314 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6111 2.3381 0.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 2.8171 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 2.1179 -0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 1.0890 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -0.0311 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -0.2730 0.5733 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.8567 1.8064 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -0.6149 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.3602 1.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 1.2056 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -1.7830 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -2.6471 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -3.0220 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -4.2588 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -2.9995 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -1.5807 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -3.0663 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 1.4151 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -0.0768 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 1.8067 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 0.0954 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 1.1218 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 1.6628 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 3.3396 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 3.9329 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 3.7007 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 -1.1852 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 0.2264 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -1.3127 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 22 1 0 28 19 1 0 29 1 1 0 30 5 1 0 31 1 1 0 2 32 1 1 33 3 1 0 34 3 1 0 35 3 1 0 36 11 1 0 37 11 1 0 12 38 1 6 14 39 1 1 40 15 1 0 16 41 1 1 42 17 1 0 18 43 1 1 44 20 1 0 45 24 1 0 46 24 1 0 47 26 1 0 M END > (1013) A5A_4XEO_A_501 > (1013) -1139498.3392234968 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 3.6046 -0.1493 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 0.2552 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 1.4072 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 1.1727 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 0.1307 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -1.2218 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -1.2275 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 0.0403 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -0.0014 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 1.1106 -0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 1.2073 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -1.1379 -0.0763 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -0.6084 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.3758 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 1.9501 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -2.0120 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -1.4014 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 -1.1972 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -2.1214 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 1.9989 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 4 1 2 0 5 2 1 0 6 5 1 0 7 6 1 0 9 8 2 0 9 7 1 0 10 9 1 0 11 10 1 0 11 5 2 0 12 2 1 0 12 1 1 0 13 1 1 0 14 3 1 0 15 4 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 10 1 0 M END > (1014) A5E_5ORN_A_404 > (1014) -560347.3990212838 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 6.2778 0.3004 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -0.6804 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 -0.3558 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 0.8901 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 1.1108 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -1.3736 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -1.1482 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 0.1036 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.3243 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -0.8228 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -0.7679 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -1.9788 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -1.9823 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -0.7887 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 0.4064 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.4355 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.7095 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 2.7949 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 1.5389 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 0.6384 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 1.1608 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 -0.1823 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 1.6945 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 2.0777 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -2.3348 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -1.9414 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 -2.8941 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8627 -2.9200 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -0.8046 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 1.3501 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 2.4300 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 9 2 0 20 1 1 0 21 1 1 0 22 1 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 12 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 19 1 0 M END > (1015) A63_4L10_B_1204 > (1015) -529102.4264077154 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -5.8062 -0.4606 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -0.2989 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 0.9039 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.1192 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -1.2857 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -1.0818 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 0.1290 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 0.3343 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -0.8222 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -0.7796 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -1.9995 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.0152 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -0.8252 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 0.3786 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 0.4203 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 1.7043 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 2.7866 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.5466 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 -0.5345 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9001 0.4670 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8674 -0.6974 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 0.5357 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -1.1704 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 1.6861 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 2.0537 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -2.2295 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -1.8588 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -2.9116 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -2.9597 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -0.8509 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 1.3196 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 2.4454 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -1.5422 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9636 0.2486 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 0.4113 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 1.4829 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 8 2 0 19 1 1 0 19 2 1 0 20 19 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 18 1 0 33 19 1 0 34 20 1 0 35 20 1 0 36 20 1 0 M END > (1016) A64_4BS4_A_2165 > (1016) -531250.5234992437 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -1.2931 3.7742 1.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 3.8329 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 3.1162 0.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 2.2302 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 2.0449 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 2.8893 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 2.8320 0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 1.0493 -0.9952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 0.6658 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.3387 -0.8504 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 0.8205 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 0.6292 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 2.2731 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.4692 -2.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.5351 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -2.5439 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -0.7282 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -1.9674 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -3.8341 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 -2.1144 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -0.0018 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -3.6586 1.0902 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -1.7885 0.6718 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -2.7675 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -0.9539 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 0.0265 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9899 1.0670 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4684 -0.8275 -1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2687 1.1684 -1.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5482 -0.1321 -1.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 4.5660 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 2.2581 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 3.5391 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -0.0962 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 1.5074 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 2.8744 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 -1.3741 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -3.1627 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 0.0640 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -2.1078 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -4.8241 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -3.8250 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -2.5940 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -2.7862 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 -0.5798 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 0.6638 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -1.0893 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 2.0403 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 16 15 2 0 17 15 1 0 22 19 1 0 23 22 1 0 23 20 1 0 24 19 1 0 24 18 2 0 24 16 1 0 25 18 1 0 25 17 2 0 26 12 1 0 27 26 1 0 27 13 1 0 28 26 1 0 28 21 1 0 28 20 1 0 29 27 1 0 29 21 1 0 29 10 1 0 30 25 1 0 30 14 1 0 30 11 2 0 31 2 1 0 32 7 1 0 33 7 1 0 34 9 1 0 35 12 1 0 36 13 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 20 1 0 44 20 1 0 26 45 1 1 27 46 1 1 28 47 1 6 29 48 1 6 M CHG 2 14 -1 30 1 M END > (1017) A6D_3IOD_B_301 > (1017) -1355836.8429486586 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0545 -2.2632 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -1.0040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 0.1428 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 0.0274 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -1.2253 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -2.3638 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -0.8105 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 1.6376 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 1.3833 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 1.2168 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 2.7823 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.0031 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 1.1819 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -3.1565 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -1.3425 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -3.3350 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 0.6136 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 2.1817 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -1.6909 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -2.6153 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -2.6166 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 0.6827 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 2.2227 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 0.6844 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 1 0 10 3 1 0 11 4 1 0 12 9 2 0 13 7 1 0 14 11 1 0 15 1 1 0 16 5 1 0 17 6 1 0 18 8 1 0 19 10 1 0 20 13 1 0 21 13 1 0 22 13 1 0 23 14 1 0 24 14 1 0 25 14 1 0 M END > (1018) A7B_3NHY_A_233 > (1018) -396242.73511521606 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -1.6612 3.5987 0.9421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 3.6421 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 2.8219 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 1.8805 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 1.7540 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 2.6488 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 2.6235 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 0.7082 -1.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 0.2340 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.8809 -1.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.3091 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -3.8460 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 0.1335 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 2.0291 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -1.6997 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -2.6119 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -2.0434 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -2.6014 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -0.8589 -1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -2.1178 1.3874 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -2.4546 -0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6575 -0.3204 0.3249 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5692 0.7625 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0437 -1.4463 -0.5212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9041 0.5135 -1.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0773 4.4365 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 1.7735 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 3.2365 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -0.5836 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -0.1154 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -4.1116 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 1.0780 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 2.6539 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 -2.0953 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -1.8786 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -2.2409 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -3.7024 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -0.9551 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -2.4142 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -3.3940 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -2.9930 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.2261 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -0.6594 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 0.5505 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -1.8377 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 1.0982 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 15 11 1 0 17 16 1 0 20 18 1 0 20 16 1 0 21 17 1 0 21 15 1 0 21 12 1 0 22 13 1 0 23 22 1 0 23 14 1 0 24 22 1 0 24 19 1 0 24 18 1 0 25 23 1 0 25 19 1 0 25 10 1 0 26 2 1 0 27 7 1 0 28 7 1 0 29 9 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 21 42 1 6 22 43 1 1 23 44 1 1 24 45 1 6 25 46 1 6 M END > (1019) A7D_3IOE_B_902 > (1019) -1000942.33472017 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.2413 0.9021 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 0.8273 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 0.0873 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -0.7993 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -0.8707 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.0594 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -0.9702 -0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6462 -0.1204 0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1377 -1.5356 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.4946 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 0.3844 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 0.3055 -1.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1886 1.4126 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 2.5512 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 0.8658 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 -0.4971 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 -1.1452 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 1.5983 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 1.4686 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 0.1429 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 -1.4382 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -1.5680 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.7666 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 0.5336 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -2.1917 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -1.9386 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -0.8385 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 -2.4856 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 1.4246 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -0.2101 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 0.4388 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.4170 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 2 1 0 8 6 1 0 9 8 1 0 10 9 1 0 10 7 1 0 11 8 1 0 12 11 1 0 12 7 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 16 7 1 0 17 16 2 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 5 1 0 7 23 1 6 8 24 1 1 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 12 31 1 6 32 15 1 0 M END > (1020) A8H_5OS4_A_404 > (1020) -469563.3507096035 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 3.6322 0.3138 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.1366 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 1.1406 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 0.3176 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -0.8595 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 0.7969 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 -0.3681 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -1.1967 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.7982 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -0.3610 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -1.1894 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -1.7046 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9143 -0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -0.8576 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -1.7023 -0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 0.5798 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.0447 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 2.0531 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 0.5878 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -0.6290 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -2.1082 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -0.6176 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -2.0966 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -1.3537 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -1.3552 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 2 1 0 10 9 2 0 11 10 1 0 12 5 1 0 13 9 1 0 13 6 1 0 14 11 2 0 14 1 1 0 15 14 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 7 1 0 21 8 1 0 22 10 1 0 23 11 1 0 24 12 1 0 25 15 1 0 M END > (1021) A8K_5OS5_A_404 > (1021) -635308.8903070245 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 3.6343 -0.3159 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -1.1376 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 -1.1399 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -0.3179 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 0.8582 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.7962 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.3679 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.1956 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.7968 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 0.3642 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 1.1915 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 1.7022 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.9128 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 0.8571 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 1.7008 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -0.5838 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -2.0470 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -2.0517 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -0.5883 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 0.6289 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 2.1064 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.6227 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 2.0999 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 1.3509 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 1.3522 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 2 1 0 10 9 2 0 11 10 1 0 12 5 1 0 13 9 1 0 13 6 1 0 14 11 2 0 14 1 1 0 15 14 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 7 1 0 21 8 1 0 22 10 1 0 23 11 1 0 24 12 1 0 25 15 1 0 M END > (1022) A8K_5Z4H_B_303 > (1022) -635309.4804967748 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 2.2846 -1.7525 1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -1.1968 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7303 -2.1149 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -2.1796 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -2.6959 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 0.2013 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.6548 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.8985 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 2.7025 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 2.2601 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 1.0092 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 2.4175 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.6079 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 0.4974 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -0.4284 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -1.5483 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 -0.9709 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.0277 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 1.0875 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -1.9529 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9753 -1.1530 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -3.1181 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -1.7447 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -2.7799 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -1.1739 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -3.6084 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 0.0295 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 3.6694 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 2.8933 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 0.6629 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 2.3024 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 1.1839 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -0.0985 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 0.1453 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -0.8554 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -2.2062 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -2.1419 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 -0.4220 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -1.7798 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 0.4003 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -0.5911 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 1.7506 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 1.6831 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 14 1 0 20 1 1 0 2 21 1 1 22 3 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 7 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 19 1 0 43 19 1 0 M END > (1023) A8V_4ZHK_B_605 > (1023) -533638.011298337 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.5421 2.8929 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 1.6016 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 1.4665 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 0.1833 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 0.3590 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -0.4915 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 -1.9264 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -2.7882 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 0.0736 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -1.0680 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 -1.3336 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.4644 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 0.6736 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 0.9431 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 2.7180 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4846 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 3.4562 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -2.0263 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -2.2539 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -2.7145 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -3.8295 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -2.4580 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -1.7382 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -2.2211 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -0.6727 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 1.3540 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 1.8229 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 5 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 M END > (1024) A9O_4A9O_B_1185 > (1024) -373655.5814853374 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.2257 2.5300 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 1.1109 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 0.7151 -0.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -0.6217 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -0.0001 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -1.0614 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -2.5033 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -0.0059 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -0.9952 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -1.0005 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -0.0210 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.9658 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 0.9760 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 2.5922 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 3.0207 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 3.0495 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -2.8724 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -3.0766 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -2.6502 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -1.7495 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -1.7709 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -0.0263 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 1.7309 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 1.7377 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 6 4 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 7 1 0 18 7 1 0 19 7 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 13 1 0 M END > (1025) A9P_4ALH_B_1184 > (1025) -348970.2724581256 $$$$ RDKit 3D 58 62 0 0 0 0 0 0 0 0999 V2000 0.9304 -0.7516 -1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -2.0058 -0.9014 S 0 0 0 0 0 6 0 0 0 0 0 0 0.7056 -3.2018 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -2.1142 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -3.4409 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 -4.2573 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -5.2471 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -3.9753 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -1.8835 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -2.9895 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 -2.8248 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.6182 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -0.4296 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -1.5645 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 -1.3001 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 -2.3714 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 0.8070 0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 2.0178 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 2.1131 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 3.4573 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 4.0888 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 3.1649 0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 3.8300 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.8078 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 3.0678 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 4.3858 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 5.4089 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 5.1454 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 1.9144 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 0.7467 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -0.3752 0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -0.3937 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 0.7183 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 1.8896 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -1.6124 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -3.9342 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -3.3242 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -4.4999 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -6.1735 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -5.3490 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -3.2097 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -4.0310 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -3.9627 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -3.6925 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 0.2020 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1704 -1.9245 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2325 -2.8742 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 -3.0984 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 0.8141 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 5.1311 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 1.7902 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 4.6087 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 6.4294 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 5.9496 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 0.7190 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -1.3397 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 0.6629 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 2.7651 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 6 1 0 9 2 1 0 10 9 2 0 11 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 11 2 0 15 14 1 0 16 15 1 0 17 13 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 18 2 0 23 20 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 25 1 0 30 29 2 0 31 30 1 0 32 31 2 0 33 32 1 0 34 33 2 0 34 29 1 0 35 4 1 0 36 5 1 0 37 5 1 0 38 6 1 0 39 7 1 0 40 7 1 0 41 8 1 0 42 8 1 0 43 10 1 0 44 11 1 0 45 12 1 0 46 16 1 0 47 16 1 0 48 16 1 0 49 17 1 0 50 21 1 0 51 24 1 0 52 26 1 0 53 27 1 0 54 28 1 0 55 30 1 0 56 32 1 0 57 33 1 0 58 34 1 0 M END > (1026) AAX_1Y6B_A_201 > (1026) -1183642.8628964666 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -3.4751 1.8719 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 1.9459 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 3.2944 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 1.6927 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 0.8990 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 1.1642 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 -0.4285 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -1.0695 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -2.3706 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -3.0799 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -2.4521 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -3.2095 0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -1.0577 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.0246 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 -0.0018 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 1.0093 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -1.0061 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -1.0048 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -0.0144 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.0064 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 1.9762 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 0.8949 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 2.0289 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2471 2.6361 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 4.0890 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 3.4604 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 3.3240 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 0.7153 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 2.4517 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 1.7242 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -2.9391 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -2.7740 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -4.1707 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 1.7971 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -1.7586 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.7830 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -0.0034 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 2.6290 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 7 1 0 14 13 1 0 14 6 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 3 1 0 26 3 1 0 27 3 1 0 28 4 1 0 29 4 1 0 30 4 1 0 31 9 1 0 32 12 1 0 33 12 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 21 1 0 M END > (1027) AB3_3BHJ_A_307 > (1027) -584523.5148835542 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 1.4709 -1.1517 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -1.8570 1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 0.0003 1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0141 0.2289 2.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 1.3010 0.5919 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3507 2.0093 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 1.0841 -0.8521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2839 1.4912 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -0.3360 -1.3895 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -1.3475 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -0.5151 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.2615 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 0.8478 -0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9968 1.6915 -0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8400 2.9775 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 0.9948 0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3738 1.6305 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -0.4675 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2000 -1.1566 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -1.1489 -0.0687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9492 -0.4364 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -2.5987 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 -3.2285 -0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -0.3202 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -0.5390 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 1.9219 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 2.1524 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 1.7998 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -0.4627 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -2.0925 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 0.1225 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -1.5584 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.6655 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 0.7761 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.7460 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 3.3685 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 1.0126 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 2.5748 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -0.4715 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -0.6103 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -1.1383 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -2.6212 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 -3.1263 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -3.0993 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 13 1 0 22 20 1 0 23 22 1 0 3 24 1 1 25 4 1 0 5 26 1 1 27 6 1 0 7 28 1 6 9 29 1 6 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 13 34 1 1 14 35 1 6 36 15 1 0 16 37 1 1 38 17 1 0 18 39 1 6 40 19 1 0 20 41 1 1 42 22 1 0 43 22 1 0 44 23 1 0 M END > (1028) ABL_1NAA_A_901 > (1028) -801817.9719633324 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 1.4704 -1.1503 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -1.8540 1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 0.0023 1.4033 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0145 0.2332 2.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 1.3017 0.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3519 2.0091 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 1.0828 -0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2842 1.4904 -1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -0.3382 -1.3888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4992 -1.3481 -0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.5188 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -0.2643 -0.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 0.8474 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9963 1.6915 -0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8390 2.9772 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 0.9951 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3734 1.6309 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.4673 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2002 -1.1560 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -1.1489 -0.0687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9494 -0.4368 -0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 -2.5989 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -3.2291 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -0.3189 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -0.5338 3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 1.9240 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 2.1536 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 1.7973 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -0.4660 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -2.0936 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 0.1174 -2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.5626 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.6631 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 0.7760 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.7464 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 3.3682 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 1.0131 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 2.5752 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.4715 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 -0.6098 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -1.1379 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -2.6218 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -3.1260 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -3.1003 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 13 1 0 22 20 1 0 23 22 1 0 3 24 1 1 25 4 1 0 5 26 1 1 27 6 1 0 7 28 1 6 9 29 1 6 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 13 34 1 1 14 35 1 6 36 15 1 0 16 37 1 1 38 17 1 0 18 39 1 6 40 19 1 0 20 41 1 1 42 22 1 0 43 22 1 0 44 23 1 0 M END > (1029) ABL_2AXR_A_505 > (1029) -801815.3539694084 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -1.4703 1.1509 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 1.8557 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 -0.0019 1.4038 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0103 -0.2321 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -1.3017 0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3517 -2.0087 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 -1.0835 -0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2844 -1.4905 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 0.3370 -1.3892 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5003 1.3477 -0.4384 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 0.5167 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 0.2638 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 -0.8474 -0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9961 -1.6915 -0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8389 -2.9771 0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -0.9951 0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3733 -1.6308 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.4674 -0.1901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2004 1.1560 0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 1.1489 -0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9489 0.4369 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.5991 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 3.2288 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 0.3189 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 0.5358 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -1.9241 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -2.1532 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -1.7988 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 0.4643 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 2.0932 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -0.1212 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 1.5599 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.6632 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.7762 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -1.7465 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -3.3683 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.0131 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -2.5751 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 0.4715 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 0.6097 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 1.1375 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.6225 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 3.1263 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 3.0990 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 13 1 0 22 20 1 0 23 22 1 0 3 24 1 1 25 4 1 0 5 26 1 1 27 6 1 0 7 28 1 6 9 29 1 6 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 13 34 1 1 14 35 1 6 36 15 1 0 16 37 1 1 38 17 1 0 18 39 1 6 40 19 1 0 20 41 1 1 42 22 1 0 43 22 1 0 44 23 1 0 M END > (1030) ABL_4QI5_A_902 > (1030) -801818.1878089992 $$$$ RDKit 3D 58 62 0 0 0 0 0 0 0 0999 V2000 2.8220 -0.7127 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1905 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.0619 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -1.5333 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -2.3289 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -1.0264 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 0.8110 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 0.2383 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -0.5239 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -0.5148 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 0.2382 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -2.4545 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.3676 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0909 0.8137 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -0.0352 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -1.4775 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.6501 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 2.2864 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 3.3424 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 1.7003 1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3356 2.0865 -0.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1085 3.6817 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 3.4381 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 3.0440 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -2.1412 -2.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 1.2257 0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -1.0546 1.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -0.2154 -1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 1.6032 -0.7888 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -2.7839 0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 1.1283 -0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -2.8104 -1.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.0023 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -3.7674 1.8107 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -0.4090 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 0.5343 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.8059 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -1.8705 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -3.2593 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -0.9047 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.2246 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 0.5224 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 1.5221 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.9638 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 4.1988 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 3.6000 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 2.2550 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 2.2582 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 4.7645 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 3.3490 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 3.3935 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 4.5168 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 2.9726 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 3.1094 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 3.3511 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 -3.4181 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -3.1178 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 1.1553 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 10 9 1 0 10 7 2 0 11 2 2 0 11 1 1 0 12 4 2 0 12 3 1 0 13 5 2 0 14 9 2 0 15 6 1 0 16 9 1 0 17 13 1 0 17 10 1 0 20 18 1 0 20 11 1 0 21 20 1 0 21 19 1 0 24 23 1 0 24 22 1 0 25 6 2 0 25 5 1 0 26 14 1 0 26 8 2 0 27 16 2 0 27 8 1 0 28 15 2 0 28 13 1 0 29 24 1 0 29 14 1 0 29 7 1 0 30 16 1 0 31 21 1 0 31 15 1 0 32 17 2 0 33 19 1 0 33 18 1 0 34 12 1 0 35 1 1 0 36 2 1 0 37 3 1 0 38 4 1 0 39 5 1 0 40 6 1 0 41 7 1 0 42 8 1 0 43 18 1 0 44 18 1 0 45 19 1 0 46 19 1 0 20 47 1 1 21 48 1 6 49 22 1 0 50 22 1 0 51 22 1 0 52 23 1 0 53 23 1 0 54 23 1 0 55 24 1 0 56 30 1 0 57 30 1 0 58 31 1 0 M END > (1031) ABQ_3RWP_A_360 > (1031) -981222.6508603428 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 3.3475 1.0526 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 2.0480 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.1984 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -1.3573 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -1.3370 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -1.4335 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -2.5609 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -2.3110 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -0.9489 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -0.0866 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -0.3201 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 1.2703 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 1.7179 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 3.0491 -0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 0.9165 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -0.3951 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 1.5229 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.7378 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 1.6289 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 0.0229 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -0.4895 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -2.2144 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -0.4244 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 -3.5394 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 1.9404 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 3.3609 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 3.6913 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 15 1 0 16 9 2 0 16 6 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 3 1 0 22 5 1 0 23 5 1 0 24 7 1 0 25 12 1 0 26 14 1 0 27 14 1 0 M END > (1032) AC2_3MJR_B_401 > (1032) -509218.87995601835 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1131 -0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 1.1903 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 1.1980 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 0.0074 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -1.2014 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -1.2169 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -0.0858 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 1.1751 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 -1.1943 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 2.1210 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 2.1300 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -2.1417 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -2.1453 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 0.8033 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -1.7776 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -0.9737 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -1.7778 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 2 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 10 1 0 17 10 1 0 18 10 1 0 M END > (1033) AC6_2GQ8_A_3097 > (1033) -288929.3614965233 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 0.9852 0.0688 1.7113 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 0.1689 0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1006 -0.9059 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5546 -2.1685 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -0.0072 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 0.2729 -1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 1.4459 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 1.8071 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 0.7776 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 1.0371 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -0.6520 0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2290 -1.5642 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -0.7933 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -2.8042 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.0489 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 0.6459 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 1.1822 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 2.7617 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 1.9406 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -0.7866 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -1.0506 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 11 3 1 0 12 11 1 0 3 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 8 1 0 19 8 1 0 11 20 1 1 21 12 1 0 M END > (1034) AFR_4AMX_D_1041 > (1034) -445827.27746578644 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.0963 1.1251 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 0.8552 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 -0.3986 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -0.7042 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 -1.3827 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -1.1105 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 0.1490 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 0.4121 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -0.7112 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.6488 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 1.8423 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 2.9592 0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 0.6097 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.6265 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -1.8154 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -1.7744 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -2.9495 -0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -0.5589 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 0.6364 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.7906 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 2.0964 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1528 1.6195 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7597 0.0564 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -2.3506 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -1.8749 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 2.5285 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -2.7598 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -2.7900 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -0.5237 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 2.5179 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 8 2 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 13 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 10 1 0 27 15 1 0 28 17 1 0 29 18 1 0 30 20 1 0 M END > (1035) AGI_4DGM_A_406 > (1035) -598897.844521383 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 2.1480 -0.4561 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 0.1445 -0.9525 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6819 1.2978 0.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0904 0.9135 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 1.8014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 0.6747 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -0.8941 -0.9312 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2269 -1.8698 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.2847 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -0.2375 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -0.3150 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 0.5709 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 2.1270 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.1349 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 2.3748 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 2.4595 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 0.9927 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -1.5113 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -2.3283 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -2.6529 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7596 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 0.2468 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 7 1 0 10 6 1 0 11 1 1 0 2 12 1 6 3 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 7 18 1 6 19 8 1 0 20 8 1 0 21 9 1 0 22 10 1 0 M END > (1036) AGK_4UFI_A_1001 > (1036) -334617.9983135565 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.4668 0.9496 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 0.1945 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -1.1537 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 2.4250 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.8776 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -1.3372 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -1.9895 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -2.8439 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 3.1869 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 0.4940 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 0.0353 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 0.3835 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -1.7354 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.9952 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 -1.4821 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 1.0240 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 1.6185 0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.9964 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 2.7328 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 2.6324 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 1.7840 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 1.1714 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 -1.3622 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -1.8614 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -2.9968 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -2.0733 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -3.1015 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -3.0050 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -3.4854 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 4.2551 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 2.8903 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 2.9745 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.2803 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -2.7874 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 2 1 0 7 6 1 0 7 3 1 0 9 4 1 0 11 10 1 0 11 6 1 0 11 5 1 0 12 1 1 0 13 3 2 0 14 13 1 0 14 12 2 0 15 14 1 0 15 8 1 0 16 12 1 0 16 4 1 0 17 10 2 0 18 1 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 13 1 0 M END > (1037) AH3_6IM6_A_505 > (1037) -493582.1688712754 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 0.1242 -1.4749 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -0.4828 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 0.8452 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 2.3240 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -0.8989 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 1.3845 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 1.9386 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 1.7282 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -3.4259 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 0.2124 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 0.2267 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.1591 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 1.1718 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 0.1992 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.4114 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -2.0600 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -0.7153 1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 -2.5030 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 3.3118 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 2.4053 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 1.6852 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -1.5728 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -1.4386 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 1.0870 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 2.1336 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 2.7531 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 2.3438 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 1.6285 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 2.3758 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -3.9493 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -3.6563 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -3.7591 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 1.1606 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 2.2153 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 2 1 0 7 6 1 0 7 3 1 0 8 4 1 0 11 10 1 0 11 6 1 0 11 5 1 0 12 1 1 0 13 3 2 0 14 13 1 0 14 12 2 0 15 14 1 0 15 8 1 0 16 12 1 0 16 9 1 0 17 10 2 0 18 1 1 0 19 4 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 13 1 0 M END > (1038) AH6_6IMI_B_503 > (1038) -493582.68475226325 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6024 -0.2836 -0.7152 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8653 0.2222 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 0.9199 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8564 -0.4081 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 0.6408 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 1.1689 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8703 -0.8152 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 2.0429 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.2541 1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0254 -1.0666 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -0.9080 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -1.2316 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -0.9060 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 1.7773 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.0364 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 1.6193 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 1.7602 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -0.2234 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -1.8087 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -0.2155 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -1.9101 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 3 1 0 7 4 2 0 8 6 1 0 9 6 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 1 13 1 6 3 14 1 6 15 5 1 0 6 16 1 6 17 8 1 0 9 18 1 1 19 11 1 0 20 11 1 0 21 12 1 0 M CHG 2 4 1 7 -1 M END > (1039) AH8_3AKI_A_561 > (1039) -415066.7638050755 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.6954 -1.3361 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -0.5720 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 0.8082 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -2.8108 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -1.2836 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 0.8809 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 1.6581 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 2.5708 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 -0.6492 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -0.3966 -0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -0.7432 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 1.4134 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 0.6676 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 1.1756 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -1.4067 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 0.0924 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -2.4102 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -3.1189 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -3.1784 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -3.2370 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.7190 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -2.1056 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 1.4118 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 0.7103 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 1.9508 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 2.5700 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 2.9891 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 3.0639 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 2.7443 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -1.6460 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 2.4905 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 2 1 0 7 6 1 0 7 3 1 0 10 9 1 0 10 6 1 0 10 5 1 0 11 1 1 0 12 3 2 0 13 12 1 0 13 11 2 0 14 13 1 0 14 8 1 0 15 11 1 0 15 4 1 0 16 9 2 0 17 1 1 0 18 4 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 12 1 0 M END > (1040) AH9_6IMB_A_503 > (1040) -468894.0125922005 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 2.0214 -0.1274 -0.9904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2151 -1.3929 -0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 0.4995 -1.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3307 -0.3046 -1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 0.7596 0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1481 1.4479 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.6302 1.1227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8592 2.9181 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 0.9799 1.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1463 0.7111 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.8858 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.3326 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -2.2222 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -3.5245 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -4.4154 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -4.0184 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -2.7142 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -1.8221 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -2.2376 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -2.8415 -0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -1.0657 0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -0.2911 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 1.0436 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 1.0903 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.3040 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 3.4870 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 3.4485 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 2.2330 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -0.2379 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 1.4521 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -1.2135 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -0.2066 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 1.0745 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 1.6842 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 3.1869 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 0.0318 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 2.8703 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 1.9837 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 1.3713 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -3.8191 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -5.4266 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -4.7047 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -0.8242 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.6102 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 -0.1536 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -0.8760 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 0.1656 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 2.3282 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 4.4352 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 4.3685 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 2.2081 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 2 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 1 29 1 6 3 30 1 6 31 4 1 0 5 32 1 1 33 6 1 0 7 34 1 1 35 8 1 0 9 36 1 1 37 11 1 0 38 11 1 0 39 12 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 18 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 24 1 0 48 25 1 0 49 26 1 0 50 27 1 0 51 28 1 0 M END > (1041) AI1_1FD7_G_104 > (1041) -852309.3735790092 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 5.8400 -1.1602 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.3711 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 1.3447 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -0.5868 1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -0.7700 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -0.8593 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 0.6924 0.6740 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3015 2.2106 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -0.4631 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -0.8563 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 -0.2387 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 0.9898 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.2964 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -0.1049 -0.8358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9012 -0.5539 1.1823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5924 -1.3715 1.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0253 -1.5335 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 1.9739 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 1.8162 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 -1.2105 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 -0.6750 -1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -1.1315 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -2.0369 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 1.2644 1.1421 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 -2.1178 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 0.0167 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 0.9424 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 3.1941 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 1.7481 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 2.3346 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -1.5765 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 -0.4778 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 1.7145 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 2.2570 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.1667 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -0.8972 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -2.2793 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 1.4142 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 3.0030 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 1.9583 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 1.6477 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 2.0712 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -1.6904 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 8 3 1 0 9 7 1 0 9 4 1 0 10 2 1 0 10 1 2 0 11 1 1 0 12 11 2 0 13 2 2 0 13 12 1 0 14 6 1 0 14 5 1 0 14 3 1 0 15 6 1 0 16 15 1 0 16 4 1 0 17 16 1 0 17 6 1 0 18 3 1 0 19 7 1 0 20 5 2 0 21 5 1 0 22 9 2 0 23 17 2 0 24 15 1 0 24 3 1 0 25 1 1 0 26 4 1 0 7 27 1 1 28 8 1 0 29 8 1 0 30 8 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 14 35 1 6 15 36 1 1 16 37 1 1 38 18 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 22 1 0 M CHG 2 21 -1 22 1 M END > (1042) AIC_3NDV_D_374 > (1042) -932007.6448637357 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -5.3694 0.4465 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 0.6941 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 1.8009 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -0.4701 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.6616 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.9805 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -2.2665 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -1.2208 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 0.1044 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 0.3993 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 1.2219 0.0275 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -0.1953 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -1.3405 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.0259 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 1.2417 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -0.1241 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 1.4012 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 -0.1086 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 -1.3279 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -2.7923 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -3.2835 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 1.4165 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -0.8625 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 1.5061 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 2.0202 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 1.1974 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 9 1 0 12 11 1 0 13 12 2 0 13 8 1 0 14 12 1 0 15 14 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 10 1 0 23 14 1 0 24 15 1 0 25 15 1 0 26 15 1 0 M END > (1043) AJ1_4AJ1_B_1333 > (1043) -643758.5946384016 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -3.8928 -2.3903 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -1.0485 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 0.0213 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 1.3450 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 2.3349 0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 1.4237 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.3846 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 0.5877 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -0.8939 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -1.9396 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -1.7314 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.4595 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -0.2582 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -1.1759 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.9971 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 0.1052 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 1.0302 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 0.8399 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 1.7506 -1.1388 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 -2.3369 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 -2.7392 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -3.1201 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 -0.0635 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 2.3393 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 1.5746 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 -2.9264 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 -2.5476 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.0295 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -1.7201 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 0.2459 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 1.8953 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 3 1 0 24 6 1 0 25 8 1 0 26 10 1 0 27 11 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 17 1 0 M END > (1044) AJ4_4IUE_A_1204 > (1044) -531733.1042621181 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 0.0394 0.5314 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -0.3040 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -1.6027 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -2.0908 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -1.2870 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 0.0897 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -0.8327 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 2.1649 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -3.6879 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 1.3333 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 1.6465 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -3.4645 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.5667 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.1602 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 1.6948 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 2.3946 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 0.8945 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 3.0428 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -2.2596 0.1376 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -0.0414 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.2732 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 1.0045 0.7015 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7547 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 3.2303 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 -4.6159 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 1.7240 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 2.2904 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -4.2185 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -1.6301 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 2.7658 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 4.2270 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 1.6984 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 1.2384 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 2.8124 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 2.4390 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -0.1410 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 1.3257 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 8 2 0 11 8 1 0 12 9 2 0 12 4 1 0 16 14 1 0 17 15 1 0 18 15 1 0 18 14 1 0 19 9 1 0 19 5 1 0 20 13 2 0 20 10 1 0 20 7 1 0 21 13 1 0 21 11 2 0 21 2 1 0 22 17 1 0 22 16 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 M END > (1045) AJZ_3LS8_B_1004 > (1045) -836061.462183327 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 -2.2730 1.0520 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -0.0959 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 1.9263 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 3.3447 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -4.3542 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 1.8070 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.6203 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 2.2477 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -2.7684 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -1.3926 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -3.6138 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -3.1648 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -1.8668 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -1.0292 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -1.4656 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 0.6282 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 2.6482 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 1.1371 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.0985 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -0.1394 0.3235 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 2.6124 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 1.0700 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.2550 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -3.0921 0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -0.6694 1.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.3183 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 3.1592 -0.0043 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 2.0737 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -0.0792 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -1.3199 -2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -2.0081 -2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -1.2719 -2.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 0.8724 -1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 1.1375 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 2.7046 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 3.8407 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 4.0232 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 -5.1643 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -4.3780 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -4.4820 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 2.0841 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 2.8783 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -4.6219 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -3.8200 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -0.0363 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 3.1229 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 3.0491 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 0.8779 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 0.6419 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 0.2909 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 3.5294 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 0.7798 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -0.6620 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -1.1497 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -1.6434 -2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -2.9798 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -1.5669 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 11 9 2 0 12 11 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 2 0 15 9 1 0 18 17 1 0 18 16 1 0 19 10 2 0 20 10 1 0 20 7 1 0 21 6 1 0 21 8 2 0 22 8 1 0 23 7 1 0 23 22 2 0 24 9 1 0 24 5 1 0 25 16 1 0 25 15 1 0 26 16 2 0 27 17 1 0 27 4 1 0 28 4 1 0 28 3 1 0 28 1 2 0 29 2 2 0 29 1 1 0 30 29 1 0 31 30 2 0 32 31 1 0 32 2 1 0 33 3 2 0 33 2 1 0 34 1 1 0 35 3 1 0 36 4 1 0 37 4 1 0 38 5 1 0 39 5 1 0 40 5 1 0 41 6 1 0 42 8 1 0 43 11 1 0 44 12 1 0 45 14 1 0 46 17 1 0 47 17 1 0 48 18 1 0 49 18 1 0 50 20 1 0 51 21 1 0 52 22 1 0 53 23 1 0 54 25 1 0 55 30 1 0 56 31 1 0 57 32 1 0 M END > (1046) AK6_3DJ6_A_1 > (1046) -1136468.1077861558 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 -4.2655 0.0439 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -1.9542 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -0.6438 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -0.0335 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 1.3274 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 2.0726 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 1.4821 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -2.9180 0.1699 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1304 -3.1703 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -3.0945 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 1.3126 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 0.3709 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 0.6006 -0.7116 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.0653 1.3583 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -0.5683 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 0.1367 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -2.4083 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -2.6803 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 2.0218 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 3.0767 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 1.3703 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 2.7135 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -0.6939 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.6107 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 3.1220 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 2.0839 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -3.8286 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 -2.7413 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -4.2118 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -2.2297 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -3.9890 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 0.9231 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -0.6396 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 0.7045 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 0.3479 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -3.5842 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -1.8354 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 0.3596 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 1.9504 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 3.3849 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 2.6906 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 3.1161 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 2 1 0 10 9 1 0 10 8 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 15 1 0 16 7 2 0 16 3 1 0 17 9 1 0 18 17 1 0 18 8 1 0 19 5 1 0 20 19 2 0 21 19 1 0 21 11 1 0 22 11 1 0 23 1 1 0 24 4 1 0 25 6 1 0 26 7 1 0 8 27 1 1 28 9 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 12 1 0 36 18 1 0 37 18 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 22 1 0 M END > (1047) AKJ_5WH6_A_601 > (1047) -704737.1976032825 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.3124 -0.9717 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6579 0.2813 -0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5650 1.3369 -0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8190 0.7314 -0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9950 -0.5623 0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3187 -1.2624 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -1.9661 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 0.8313 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 1.8104 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 1.6666 -0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -1.4693 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -0.5395 0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -0.7014 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.0063 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 2.1768 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 0.4899 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -0.2972 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -2.2309 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -1.4338 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 -2.5401 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 0.1030 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 2.0159 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 2.0890 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 0.3679 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 6 1 0 1 13 1 1 2 14 1 6 3 15 1 6 4 16 1 6 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 M END > (1048) ALL_1RPJ_A_291 > (1048) -431508.9678848101 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 -2.1220 0.8379 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 0.2972 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 0.9871 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 -0.9489 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.7728 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -2.5277 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -1.6046 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.9807 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.5281 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0305 0.7598 0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.1879 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 1.2791 -1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 1.5157 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 0.2881 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 1.4959 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.7354 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -1.3436 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -1.1144 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -2.4948 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -3.2003 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -3.1439 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 -2.1732 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -0.8196 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -1.1051 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -1.4751 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.9046 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 1.7414 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.5389 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 1.4306 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 2 0 14 3 1 0 15 3 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 8 1 0 9 26 1 6 27 10 1 0 28 10 1 0 29 12 1 0 M END > (1049) ALY_4NR9_A_2005 > (1049) -407975.61526160355 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 2.1221 -0.8378 -0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -0.2968 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -0.9859 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 0.9491 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 1.7725 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 2.5275 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 1.6046 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 0.9802 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -0.5288 -0.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0305 -0.7610 0.9735 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -1.1878 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -1.2793 -1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -1.5149 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -0.2862 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -1.4963 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.7328 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.3443 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 1.1138 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 2.4945 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 3.1998 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 3.1439 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 2.1735 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 0.8198 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.1051 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 1.4740 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -0.9055 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.7434 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -0.5370 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -1.4303 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 2 0 14 3 1 0 15 3 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 8 1 0 9 26 1 6 27 10 1 0 28 10 1 0 29 12 1 0 M END > (1050) ALY_5FE0_A_901 > (1050) -407976.25608736987 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.9070 -0.8782 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2370 0.6294 -0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6573 1.2854 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8562 0.9945 0.6363 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0823 -0.5257 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5692 -0.8973 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -2.8425 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -1.4297 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 0.8288 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 2.6565 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 1.6579 -0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -1.1196 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -0.4730 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -1.3528 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 1.0769 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.8465 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 1.3936 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -0.9492 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 -0.4045 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -1.9845 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -3.2098 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -3.1324 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -3.2671 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 0.4740 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 3.0743 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.2495 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -0.8539 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 1 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1051) AMG_1TOQ_A_501 > (1051) -456187.6556186635 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -0.9071 0.8781 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2369 -0.6296 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6572 -1.2855 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8563 -0.9942 0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0822 0.5260 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5691 0.8978 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 2.8421 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 1.4293 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -0.8291 -0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -2.6567 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 -1.6578 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 1.1198 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.4733 -0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 1.3526 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.0771 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -0.8468 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -1.3930 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 0.9496 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 0.4051 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 1.9850 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 3.1316 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 3.2668 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 3.2097 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -0.4736 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -3.0742 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -1.2490 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 0.8541 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 1 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1052) AMG_2Z49_A_1403 > (1052) -456184.6416243252 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.9073 0.8780 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2367 -0.6298 0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6569 -1.2855 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8565 -0.9940 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0822 0.5263 -0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5690 0.8982 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 2.8418 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.4291 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -0.8296 0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -2.6567 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -1.6575 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 1.1199 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 0.4736 0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.3525 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -1.0771 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.8468 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 -1.3928 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 0.9497 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 0.4058 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 1.9855 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 3.2672 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 3.2087 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 3.1313 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -0.4748 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -3.0742 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -1.2489 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 0.8543 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 1 2 15 1 1 3 16 1 6 4 17 1 6 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1053) AMG_3CA5_A_267 > (1053) -456187.01871998503 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.9071 -0.8781 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2376 0.6294 -0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6574 1.2857 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8561 0.9947 0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0821 -0.5256 0.6121 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5690 -0.8974 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -2.8430 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -1.4302 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 0.8282 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 2.6569 0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 1.6578 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 -1.1193 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -0.4725 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -1.3525 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.0771 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 0.8472 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 1.3939 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -0.9490 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -0.4051 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -1.9847 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -3.2671 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -3.2103 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -3.1334 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 0.4725 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.0742 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 1.2499 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -0.8532 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 1 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1054) AMG_4DDN_B_200 > (1054) -456192.16207748273 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.9069 0.8781 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2373 -0.6295 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6572 -1.2858 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8563 -0.9948 -0.6359 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0823 0.5254 -0.6125 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5692 0.8973 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 2.8426 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 1.4299 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -0.8284 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -2.6569 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -1.6575 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 1.1195 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 0.4734 0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 1.3525 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 -1.0771 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.8473 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -1.3943 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 0.9486 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 0.4041 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 1.9844 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 3.2096 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 3.1328 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 3.2673 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.4727 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -3.0743 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -1.2491 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 0.8547 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 1 2 15 1 1 3 16 1 6 4 17 1 6 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1055) AMG_4NDU_A_101 > (1055) -456191.01540175977 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 0.7576 0.0004 0.9434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0226 1.2901 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 1.2598 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -0.0004 -1.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5924 -1.2608 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -1.2896 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 0.0007 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -0.0002 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 0.0004 1.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 1.1212 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 -1.1217 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 0.0009 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 2.0660 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 1.5987 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 1.2938 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 2.1522 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -0.0011 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.2968 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -2.1529 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -1.5973 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 -2.0656 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -0.8865 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 0.8891 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -0.8248 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 0.8250 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 0.0008 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 4 1 0 8 1 1 0 9 7 1 0 10 8 2 0 11 8 1 0 1 12 1 1 13 2 1 0 14 2 1 0 15 3 1 0 16 3 1 0 4 17 1 6 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 9 1 0 26 9 1 0 M CHG 2 9 1 11 -1 M END > (1056) AMH_5V3C_A_402 > (1056) -325905.5110523757 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.4710 0.9862 -0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 0.2732 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1177 1.2984 -0.5933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0366 0.9288 -1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 0.5477 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 0.0545 -1.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -0.3151 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -0.8083 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -0.0795 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 0.4352 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 0.7700 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 1.2283 0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3889 0.3175 1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -0.5444 0.6579 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2845 -1.8420 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -2.6765 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 0.3663 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -0.3690 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 2.2799 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -0.3518 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 0.6115 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 2.1719 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -0.8027 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -2.2960 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -1.6322 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 -3.4975 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 11 5 1 0 12 11 1 0 12 3 1 0 13 12 1 0 14 13 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 1 1 0 2 18 1 6 3 19 1 6 20 9 1 0 21 10 1 0 12 22 1 1 14 23 1 1 24 15 1 0 25 15 1 0 26 16 1 0 M END > (1057) ANU_1ZL2_B_7016 > (1057) -524071.65807764116 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.2800 -1.9732 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -2.5601 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1933 -3.0399 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2091 -1.5558 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -0.3047 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -0.3449 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -1.4135 -0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 -1.0153 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -1.7615 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 -1.1154 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 0.2428 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 0.9906 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 0.3673 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 0.7915 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 2.0029 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 3.1749 0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 2.0549 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2524 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 0.9228 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.0989 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -1.7688 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -1.0477 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -2.6818 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -3.4501 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -2.3510 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -2.0662 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -1.3046 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -2.3629 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -2.8144 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3267 -1.6697 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 0.7190 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 2.0427 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 3.0031 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 3.9014 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 2.1320 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 0.4583 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 0.8605 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 14 6 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 2 0 19 5 1 0 20 19 1 0 21 1 1 0 22 1 1 0 23 1 1 0 2 24 1 6 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 16 1 0 34 18 1 0 35 20 1 0 36 20 1 0 37 20 1 0 M END > (1058) AO6_6IPW_B_300 > (1058) -565400.0284849255 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -0.7166 -1.5227 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -1.2073 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -0.6508 2.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -1.5249 1.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -2.2005 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -2.5175 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -2.6367 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -2.2711 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -1.1728 0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2993 0.2573 1.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5688 0.2690 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 0.8030 0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7057 0.5805 1.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.4185 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.4255 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 1.0030 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 1.3672 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 0.7728 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 0.0826 -1.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.2165 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 1.0739 0.8026 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 2.0016 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 2.0587 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 -0.0192 -0.9400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8436 -1.2519 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 0.6776 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 0.5682 -2.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -2.7918 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -2.0727 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -3.2305 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -2.5484 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -1.8999 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 0.8576 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -0.0064 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 1.8744 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 0.5621 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.2388 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 2.4457 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 2.5687 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 -0.2600 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 1.7374 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 0.2242 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -0.3131 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 16 2 0 21 18 1 0 22 21 1 0 23 22 2 0 23 17 1 0 24 12 1 0 25 24 1 0 25 9 1 0 26 24 1 0 27 26 1 0 27 14 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 8 1 0 9 32 1 1 10 33 1 1 34 11 1 0 12 35 1 6 36 13 1 0 37 20 1 0 38 22 1 0 39 23 1 0 24 40 1 6 41 26 1 0 42 26 1 0 43 27 1 0 M END > (1059) AO9_3Q8H_A_165 > (1059) -1057370.24396578 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 0.1548 3.0692 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 2.0047 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 0.7093 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 0.3864 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 1.1695 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 2.3683 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 0.3248 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 -1.0378 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 -1.6822 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 -1.7426 0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -1.0093 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -1.5167 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -0.4977 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 -0.7882 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 0.1360 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 -0.1148 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 0.9834 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 0.8094 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 -0.4672 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 -1.5662 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.3956 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 0.8125 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -2.6768 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 -1.1987 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -2.4992 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -1.8437 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 1.1799 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 1.9799 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 1.6707 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5452 -0.6060 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -2.5637 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -2.2667 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 8 2 0 11 10 1 0 11 4 2 0 12 11 1 0 13 12 1 0 13 3 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 22 7 1 0 23 9 1 0 24 9 1 0 25 12 1 0 26 14 1 0 27 15 1 0 28 17 1 0 29 18 1 0 30 19 1 0 31 20 1 0 32 21 1 0 M END > (1060) AOB_4CM6_A_1270 > (1060) -582258.286985796 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 2.6620 -0.5744 -0.7642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 0.6515 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 2.5838 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.0666 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 0.3957 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -0.9681 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -0.9930 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -2.9685 -0.3593 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 -1.6285 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 0.3906 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 2.3943 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 1.3891 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.1772 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9543 1.1789 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -0.9788 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -2.0112 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 0.1164 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -1.1382 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 3.5646 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 0.9261 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -1.5441 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -1.5602 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 3.1197 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 2.1440 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -0.2987 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 0.4993 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 6 5 1 0 9 8 1 0 9 7 1 0 9 6 2 0 10 7 2 0 10 4 1 0 11 4 1 0 11 3 1 0 12 10 1 0 12 3 2 0 13 12 1 0 13 2 1 0 14 2 2 0 15 1 1 0 16 15 2 0 17 15 1 0 17 13 1 0 18 1 1 0 19 3 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 11 1 0 13 24 1 1 25 17 1 0 26 17 1 0 M END > (1061) AOJ_5WHR_A_502 > (1061) -516507.4912658752 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -0.1224 0.0658 0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6858 -1.1120 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -2.0191 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -1.4136 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 1.1287 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 1.8982 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.9759 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.0346 -1.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 0.7525 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 0.2390 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.0462 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 1.1692 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -0.3852 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 1.8282 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 0.6453 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 2.3848 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 2.6652 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 1.5575 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 0.4581 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 0.3853 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -1.6123 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.6692 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -2.3008 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 2.1970 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 0.9310 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 1.0232 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 10 1 0 1 13 1 1 14 5 1 0 15 5 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 11 1 0 22 8 1 0 23 4 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (1062) AOR_3KZN_A_345 > (1062) -383277.03783618467 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.7988 0.5599 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 0.5875 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 1.5885 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 1.5129 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 0.2479 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 -1.0593 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -0.2409 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.0749 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -0.2902 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -1.0215 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.7404 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -2.1815 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 -1.2925 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.0601 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 1.3041 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 1.5488 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.8047 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 0.6081 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 1.3220 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 2.5921 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 2.0919 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 1.9563 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.8957 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -0.4327 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -1.3470 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -2.3100 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 1.8896 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 2.3215 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 1 1 0 6 5 2 0 8 4 1 0 9 8 2 0 9 1 1 0 10 8 1 0 11 10 1 0 11 2 1 0 12 10 2 0 13 7 2 0 13 6 1 0 14 7 1 0 15 14 2 0 15 5 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 6 1 0 24 7 1 0 25 9 1 0 26 13 1 0 27 14 1 0 28 15 1 0 M END > (1063) AOY_5WI1_A_901 > (1063) -420915.99025338184 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -1.4881 0.8516 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -0.3933 0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5472 -1.6312 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 -1.6566 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.2619 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -0.5508 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6945 0.8179 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 1.4186 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 1.2299 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 0.9105 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 1.7159 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -0.6121 -1.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -1.3763 -0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -0.2632 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.4950 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -1.6765 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.9838 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -2.6574 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -2.1552 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -0.5891 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -0.3764 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -0.7004 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 1.9093 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.1864 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -1.5224 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -0.9261 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 1.7213 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 2 0 9 1 1 0 10 7 1 0 11 7 2 0 12 2 1 0 13 6 1 0 2 14 1 1 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 6 21 1 1 22 12 1 0 23 9 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 10 1 0 M END > (1064) API_2DAP_A_902 > (1064) -430528.95808242273 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.6952 0.8175 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -0.5515 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9357 -1.2622 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.6563 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -1.6312 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.3925 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4876 0.8518 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 1.7156 -0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 0.9104 1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 1.4176 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 1.2308 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -1.3772 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -0.6105 1.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -0.3775 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -2.1557 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -0.5893 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -0.9831 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -2.6570 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -2.4943 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -1.6780 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -0.2619 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.9268 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 1.7215 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.5238 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 1.9096 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 0.1884 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -0.6990 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 2 0 9 1 1 0 10 7 2 0 11 7 1 0 12 2 1 0 13 6 1 0 2 14 1 6 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 6 21 1 6 22 12 1 0 23 9 1 0 24 12 1 0 25 11 1 0 26 13 1 0 27 13 1 0 M END > (1065) API_3WBF_C_301 > (1065) -430529.20771533245 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -1.4882 -0.8518 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 0.3929 -0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5474 1.6309 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.6562 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 1.2621 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 0.5512 -0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6950 -0.8177 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -1.2305 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -1.4177 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.7155 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.9109 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.6119 1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 1.3767 0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 0.2627 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 2.4946 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 1.6763 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 0.9830 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 2.6568 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 2.1557 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 0.5894 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 0.3772 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.6960 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 -1.9093 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -0.1845 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.7218 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 1.5220 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 0.9267 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 1 0 9 1 2 0 10 7 2 0 11 7 1 0 12 2 1 0 13 6 1 0 2 14 1 6 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 6 21 1 6 22 12 1 0 23 8 1 0 24 12 1 0 25 11 1 0 26 13 1 0 27 13 1 0 M END > (1066) API_4G4V_A_201 > (1066) -430529.40287068713 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.6949 -0.8177 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 0.5510 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9361 1.2620 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 1.6562 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 1.6314 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 0.3929 0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4879 -0.8515 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -0.9101 -1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -1.7160 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -1.2304 1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -1.4177 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 1.3766 -0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 0.6109 -1.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 0.3767 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.1556 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 0.5894 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 0.9829 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 2.6568 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 2.4947 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 1.6785 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 0.2629 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.5228 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 0.9265 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -1.7210 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -1.9093 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.1866 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 0.6962 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 1 0 9 1 2 0 10 7 1 0 11 7 2 0 12 2 1 0 13 6 1 0 2 14 1 1 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 6 21 1 1 22 12 1 0 23 12 1 0 24 8 1 0 25 10 1 0 26 13 1 0 27 13 1 0 M END > (1067) API_4G88_G_401 > (1067) -430530.96095520345 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.6952 -0.8175 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 0.5514 0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9361 1.2621 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.6561 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 1.6310 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 0.3927 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4877 -0.8519 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -0.9104 -1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -1.7155 0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -1.2309 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -1.4178 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 1.3770 -0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 0.6113 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 0.3778 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 2.1557 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 0.5893 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 0.9829 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 2.6567 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 2.4944 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 1.6777 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 0.2619 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 0.9279 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 1.5207 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -1.7212 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 -1.9096 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 0.7000 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -0.1873 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 1 0 9 1 2 0 10 7 1 0 11 7 2 0 12 2 1 0 13 6 1 0 2 14 1 1 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 6 21 1 1 22 12 1 0 23 12 1 0 24 8 1 0 25 10 1 0 26 13 1 0 27 13 1 0 M END > (1068) API_4Q6O_A_504 > (1068) -430530.8136996987 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.4876 0.8518 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -0.3925 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5480 -1.6312 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -1.6561 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.2621 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -0.5516 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6953 0.8174 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.2305 -1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 1.4177 0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 0.9105 1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 1.7155 -0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -0.6103 1.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -1.3774 0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -0.2620 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -2.4943 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -1.6782 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -0.9827 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -2.6566 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -2.1557 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -0.5892 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -0.3777 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -0.6986 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 0.1885 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 1.9092 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.7217 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 -1.5227 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -0.9278 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 1 1 0 9 1 2 0 10 7 1 0 11 7 2 0 12 2 1 0 13 6 1 0 2 14 1 6 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 6 21 1 6 22 12 1 0 23 12 1 0 24 8 1 0 25 10 1 0 26 13 1 0 27 13 1 0 M END > (1069) API_4WCK_A_533 > (1069) -430530.8510559748 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.9051 -0.3402 -0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 0.5788 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 1.8903 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 0.8298 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 0.1304 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -1.2200 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -1.5407 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.9288 0.5092 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.6088 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -0.1989 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 -2.0396 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.0379 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 1.9255 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 2.9117 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 -0.4676 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -1.8619 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -2.7635 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.3605 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 0.4629 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -1.5999 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -2.1876 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 0.2258 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -3.0843 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.9829 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 2.8327 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -2.2601 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -1.8502 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -2.7037 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -3.7961 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.3373 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -2.4277 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -3.0147 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 1 2 0 6 5 2 0 9 8 1 0 9 5 1 0 10 9 2 0 10 7 1 0 11 7 2 0 11 6 1 0 12 5 1 0 12 4 1 0 13 4 1 0 13 3 1 0 14 3 2 0 15 2 2 0 15 1 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 2 1 0 20 6 1 0 21 7 1 0 22 10 1 0 23 11 1 0 24 12 1 0 25 13 1 0 26 16 1 0 27 16 1 0 28 17 1 0 29 17 1 0 30 18 1 0 31 18 1 0 32 18 1 0 M END > (1070) AQ1_5WI0_A_901 > (1070) -529458.5621593144 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 2.5846 -1.0832 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.6021 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 0.4403 -0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.4444 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -1.7579 0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -0.7036 0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8995 -0.6379 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 -1.6681 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 0.5249 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.8935 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 2.6903 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 1.9297 -1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 0.3691 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -2.3654 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -0.9227 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.8545 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -2.6245 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -1.1579 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 0.5465 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 0.3936 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 2.4849 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 1.7658 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 2.9048 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 3.6373 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 1.2590 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 2.5346 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 1.3319 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 7 1 0 14 4 1 0 15 4 1 0 16 5 1 0 17 5 1 0 6 18 1 1 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 12 1 0 27 12 1 0 M CHG 4 3 -1 5 1 12 1 13 -1 M END > (1071) AQK_5OTC_A_301 > (1071) -430468.1970467553 $$$$ RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -3.1084 0.7951 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.5811 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.4444 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4264 2.8600 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.8164 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.4777 -0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6300 -1.6005 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -2.6650 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -1.5526 1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -0.8026 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 0.2177 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -0.0346 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 0.9040 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 -0.2692 -1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 1.4652 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 3.4114 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 3.3677 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 2.8331 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 0.1329 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 0.7334 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -0.4539 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -1.8028 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -0.7988 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.2167 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.1719 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -1.0373 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 0.0156 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 1.8497 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -3.3597 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 0.8755 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 2 2 0 3 15 1 6 16 4 1 0 17 4 1 0 18 4 1 0 19 1 1 0 20 5 1 0 6 21 1 6 22 10 1 0 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 8 1 0 30 13 1 0 M END > (1072) AQQ_5OTA_A_301 > (1072) -455211.68093957147 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.6809 1.6875 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 2.0688 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 1.0442 0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4378 0.6551 1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -0.4735 0.9233 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6502 -0.1445 0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 1.0908 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.3626 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.2786 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -0.9359 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.2133 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 -2.3131 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 0.4470 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -1.1335 -0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9218 -1.0817 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -0.2834 -0.2881 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8982 -0.8679 0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 0.7840 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 2.9932 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 2.2843 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 1.5117 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -1.1687 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 1.8340 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 2.3494 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 -0.3405 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 1.3599 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -2.1698 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -1.7187 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -0.1688 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -0.9348 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1073) AR3_1P5Z_B_304 > (1073) -559598.1671697906 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.2982 1.9467 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -0.2650 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 -0.4482 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 0.7337 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.9232 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -0.5924 -1.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4533 0.7322 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 1.7897 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.3044 1.1124 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1627 0.7880 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 0.5453 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -1.2264 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -1.6375 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5269 -1.4907 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -2.3663 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -1.7932 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 0.9070 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 1.9053 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 0.7459 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 2.9167 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 -0.6588 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -0.5204 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 0.7847 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 0.2485 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 1.8578 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 1.1901 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.5758 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -1.6779 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -2.6592 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -3.4271 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 1.6231 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -0.1226 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 9 1 0 13 12 1 0 13 6 1 0 14 13 1 0 14 2 1 0 15 14 1 0 16 15 2 0 16 3 1 0 17 2 1 0 17 1 2 0 18 4 2 0 18 1 1 0 19 4 1 0 20 1 1 0 21 5 1 0 6 22 1 6 9 23 1 1 24 10 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 12 1 0 13 29 1 6 30 15 1 0 31 19 1 0 32 19 1 0 M END > (1074) ARJ_2ZJ1_B_500 > (1074) -581758.060537957 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.9720 -1.9938 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 0.0324 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 0.5902 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 -0.2957 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 2.0808 1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 0.8737 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1297 0.2007 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 0.4392 0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -0.7338 -0.9362 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5548 -2.1536 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.1958 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.1356 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 1.0378 -0.6952 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3511 1.0704 -0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 2.1798 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 1.9419 -0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -1.2694 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -1.5922 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 0.1012 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -3.0523 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 2.0897 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.1560 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -0.8091 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -2.5186 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -2.8129 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -1.9577 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.8806 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 0.2161 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 2.0033 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 3.1536 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -0.5720 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 1.0786 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 9 1 0 13 12 1 0 13 6 1 0 14 13 1 0 14 2 1 0 15 14 1 0 16 15 2 0 16 3 1 0 17 2 1 0 17 1 2 0 18 4 2 0 18 1 1 0 19 4 1 0 20 1 1 0 21 5 1 0 6 22 1 1 9 23 1 6 24 10 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 12 1 0 13 29 1 6 30 15 1 0 31 19 1 0 32 19 1 0 M END > (1075) ARJ_5AXC_C_503 > (1075) -581759.8183829224 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0507 -1.7184 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -0.4731 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0523 0.7776 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4047 0.7032 0.2642 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0284 -0.6217 -0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4564 -0.7897 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -0.5100 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 1.9094 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 1.8273 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -1.7279 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 0.1954 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -1.7574 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 -2.6167 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -0.4600 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 0.8173 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 0.7202 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -0.6076 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -1.7995 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -0.6800 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 0.3572 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 2.6625 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 1.7055 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 0.0540 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 12 1 1 0 13 1 1 0 2 14 1 1 3 15 1 6 4 16 1 1 5 17 1 6 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 M END > (1076) ASO_2ASV_A_1998 > (1076) -384276.42618784274 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0504 1.7184 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 0.4733 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0525 -0.7776 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4045 -0.7034 -0.2642 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0285 0.6215 0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4563 0.7891 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 0.5103 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.9093 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.8273 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 1.7279 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -0.1951 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 1.7570 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 2.6169 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 0.4605 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 -0.8176 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -0.7207 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 0.6076 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 1.7993 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 0.6777 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.3570 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 -2.6623 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.7051 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.0514 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 12 1 1 0 13 1 1 0 2 14 1 6 3 15 1 1 4 16 1 6 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 M END > (1077) ASO_4GN8_B_316 > (1077) -384272.64674834016 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.0505 1.7184 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 0.4733 0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0525 -0.7776 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4046 -0.7033 0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0285 0.6216 -0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4563 0.7893 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 0.5101 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -1.9093 0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.8272 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.7280 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 -0.1953 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 1.7568 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 2.6169 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 0.4605 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.8176 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -0.7207 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 0.6076 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 1.7993 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 0.6785 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -0.3573 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -2.6625 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -1.7056 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -0.0527 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 12 1 1 0 13 1 1 0 2 14 1 1 3 15 1 6 4 16 1 1 5 17 1 6 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 M END > (1078) ASO_6L0Z_A_412 > (1078) -384268.56727334595 $$$$ RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 2.6663 -1.6791 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -2.3287 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -1.6681 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -3.3686 0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 0.6942 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -0.4725 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.4075 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 0.7685 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 1.9193 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 1.8769 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 1.7616 0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 -0.3592 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 0.6803 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 0.0864 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 1.4294 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 2.1790 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 1.5837 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 0.2624 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -0.4995 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 -0.3141 -0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 0.3570 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.4410 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -2.2431 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -2.3228 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -1.5232 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -1.3013 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 0.7911 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 2.8427 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 2.7697 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 2.6333 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 3.1940 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 2.1140 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.5137 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 12 3 1 0 13 12 2 0 13 11 1 0 13 5 1 0 14 12 1 0 15 14 2 0 15 11 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 18 1 0 21 20 2 0 22 20 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 16 1 0 32 17 1 0 33 19 1 0 M CHG 2 20 1 22 -1 M END > (1079) ATU_1Q3W_B_501 > (1079) -631846.4788321939 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -2.2336 2.0845 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 0.7885 -0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 0.8404 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 0.1391 -0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1475 -1.3775 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -1.7404 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -2.1685 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 0.6185 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.4435 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -0.7859 0.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.5723 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 0.6983 -0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 1.3459 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 2.8421 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 1.9864 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 2.4300 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -0.9239 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 1.0991 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -0.1374 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 1.5830 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 0.3139 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 0.0677 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 1.6808 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.6598 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -1.3626 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 2.4161 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 9 2 0 14 1 1 0 15 1 1 0 16 1 1 0 17 6 1 0 18 3 1 0 19 3 1 0 20 3 1 0 4 21 1 6 22 8 1 0 23 8 1 0 24 10 1 0 25 11 1 0 26 13 1 0 M END > (1080) AVI_4PIN_A_401 > (1080) -393958.199651008 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 0.8393 0.8782 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 0.9352 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 2.3413 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -2.3697 0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 -1.6952 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 1.1916 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 0.0941 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -0.9247 -0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 0.7362 -0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -1.5870 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 0.1738 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -0.5316 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -0.0946 0.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4984 1.0160 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 0.9109 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 1.6893 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.0750 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.0803 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 1.6579 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 1.1396 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 3.1161 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 2.4777 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 2.4358 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 2.2139 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -0.8029 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 0.9572 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -1.8219 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -1.1878 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -0.1332 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 9 6 1 0 10 5 1 0 10 4 2 0 11 8 1 0 11 7 1 0 11 6 2 0 12 9 2 0 12 8 1 0 13 10 1 0 13 7 1 0 14 13 1 0 14 3 1 0 14 2 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 3 1 0 23 3 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 12 1 0 13 29 1 1 M CHG 2 5 -1 14 1 M END > (1081) AVJ_6FNQ_B_401 > (1081) -418616.33089587354 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.7600 1.7528 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.8599 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 2.2478 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 0.7341 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 0.5569 0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -0.6870 0.8886 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2692 -1.8455 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -2.5218 0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -2.0434 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -0.9198 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -0.3677 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 0.4269 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 0.6655 -0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.0220 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -0.6050 -0.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 1.8407 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 1.7521 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 3.7853 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 3.0561 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 2.6076 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 2.4994 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 0.3561 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.1746 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 -1.4444 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -0.6970 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -0.4516 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 -1.9961 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 0.8249 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 1.2182 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 0.0302 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 6 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 15 11 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 9 1 0 6 25 1 1 26 10 1 0 27 10 1 0 28 12 1 0 29 13 1 0 30 14 1 0 M END > (1082) AVO_6FNT_B_401 > (1082) -442578.45770499407 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 1.0376 2.4608 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 2.0332 2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -1.2908 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 0.6966 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 3.0153 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 3.3520 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 -3.5012 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 -2.2144 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 1.1183 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 2.0179 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -1.6663 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 1.1531 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -1.7592 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -2.4279 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -3.0171 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 -0.4091 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -3.8746 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 1.2156 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 1.9267 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 0.9185 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 0.5330 -1.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5236 0.6441 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -3.8871 -0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 2.4784 -2.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 3.0135 -0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -1.6467 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 2.4915 -0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -3.4317 -0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 0.1825 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -0.8533 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 0.7281 3.5483 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.0632 0.2261 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 3.1387 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 2.3678 3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -0.2896 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -0.0103 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 3.1335 -3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 3.8014 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -4.2607 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -4.2400 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -4.4621 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -4.0059 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 2.2636 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 1.1320 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 0.7437 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.3163 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 1.7173 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 2.6653 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 1.6463 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 0.0003 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 1.3053 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 0.6711 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.4253 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -2.8647 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 -0.7810 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 1 0 8 7 1 0 8 3 2 0 9 4 1 0 10 9 2 0 10 1 1 0 11 3 1 0 12 4 2 0 12 2 1 0 13 8 1 0 14 13 2 0 15 11 2 0 17 14 1 0 21 18 1 0 21 9 1 0 22 20 1 0 22 19 1 0 22 16 1 0 23 15 1 0 23 7 2 0 24 5 2 0 25 6 2 0 26 16 2 0 26 14 1 0 27 25 1 0 27 24 1 0 27 10 1 0 28 15 1 0 29 22 1 0 30 21 1 0 30 11 1 0 31 12 1 0 32 16 1 0 32 13 1 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 6 1 0 39 7 1 0 40 17 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 19 1 0 49 20 1 0 50 20 1 0 51 20 1 0 21 52 1 6 53 28 1 0 54 28 1 0 55 29 1 0 M END > (1083) AWF_4CCU_A_1500 > (1083) -1148487.7769138163 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.8057 0.0913 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 0.0908 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -0.2393 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 0.6775 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 0.3195 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -0.9787 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 1.3215 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 0.9363 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 1.9049 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -0.3267 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.2374 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -2.5366 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 1.0449 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -0.7027 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -0.7032 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 1.0441 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.2555 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.6669 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 1.6349 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 2.8471 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -2.7485 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -3.2284 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 9 1 0 20 9 1 0 21 12 1 0 22 12 1 0 M END > (1084) AX3_3BMN_A_270 > (1084) -353663.6134261661 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 2.1574 -0.1962 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 1.0767 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 2.1002 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 3.3642 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 4.2479 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 3.6461 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 2.5711 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.3312 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 0.2929 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -0.9781 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -1.2349 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -2.6385 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -3.4145 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -3.3565 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -3.8462 -2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -2.6490 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -2.5314 0.5283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -2.1503 -1.7642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -1.3523 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.9707 -2.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -1.1034 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -0.2563 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -1.7894 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -1.4990 2.1344 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -0.3921 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 0.2992 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 0.8614 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 1.6501 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 0.7407 -0.7968 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8209 1.6079 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 2.1637 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 1.4916 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 3.4329 -1.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -0.3604 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.8561 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 3.9384 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 4.4841 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 0.4970 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -1.7770 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -2.6191 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -3.1508 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.8315 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.3837 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 1.1126 2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -0.3966 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 1.5039 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 0.0424 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 2.3951 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 2.1769 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 0.1860 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 2.4179 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 0.9864 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 3.8302 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 3.9724 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 21 2 0 23 17 1 0 24 23 1 0 25 24 1 0 25 22 2 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 29 22 1 0 30 29 1 0 31 30 1 0 32 31 2 0 33 31 1 0 34 1 1 0 35 3 1 0 36 6 1 0 37 6 1 0 38 9 1 0 39 10 1 0 40 12 1 0 41 12 1 0 42 13 1 0 43 18 1 0 44 26 1 0 45 26 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 28 1 0 29 50 1 6 51 30 1 0 52 30 1 0 53 33 1 0 54 33 1 0 M END > (1085) AXA_3DNG_A_1 > (1085) -1192449.8987479804 $$$$ RDKit 3D 58 63 0 0 0 0 0 0 0 0999 V2000 -1.0432 -2.8542 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -1.9940 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -0.7159 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -0.0899 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -0.5432 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 0.3082 2.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.8553 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -2.6086 1.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 -3.6077 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -3.5289 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -2.0009 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -1.3081 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 0.0554 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -2.0959 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -1.5132 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -0.1458 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 0.6497 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 2.1494 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 2.4416 -0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 2.9077 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 3.5604 0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 2.5477 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 1.6753 -1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 1.3262 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 0.0934 -2.1380 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.2973 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.5318 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 -1.2203 -0.2392 S 0 0 0 0 0 6 0 0 0 0 0 0 -6.0840 -1.5997 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -2.2839 0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 0.1479 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 1.4554 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 1.2523 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 1.8616 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 2.8659 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 3.4658 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 3.1119 0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -3.7869 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -2.7013 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.4392 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -4.6088 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -4.0308 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -4.0552 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -2.7932 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -1.2991 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 0.6640 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -2.1163 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 0.3116 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 2.5222 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 2.6582 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 1.8735 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -1.3688 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 0.0361 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -0.1328 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 0.1832 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 2.2330 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 1.7690 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 3.7330 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 5 1 0 7 2 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 12 2 0 14 10 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 2 0 30 28 2 0 31 28 1 0 32 31 1 0 33 32 1 0 33 26 2 0 34 33 1 0 34 24 1 0 35 34 2 0 36 35 1 0 37 35 1 0 37 22 1 0 38 1 1 0 39 1 1 0 40 9 1 0 41 9 1 0 42 10 1 0 43 10 1 0 44 11 1 0 45 11 1 0 46 13 1 0 47 15 1 0 48 16 1 0 49 18 1 0 50 18 1 0 51 19 1 0 52 27 1 0 53 27 1 0 54 31 1 0 55 31 1 0 56 32 1 0 57 32 1 0 58 37 1 0 M CHG 2 25 1 36 -1 M END > (1086) AXB_3DPE_A_1 > (1086) -1537395.295650853 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.5889 0.9331 1.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.4182 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -0.8135 1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.6670 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 1.1510 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 2.4438 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 3.1912 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 2.6543 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 0.6366 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 1.3880 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -0.9797 -1.2307 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -1.0747 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.0709 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 0.0335 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.2867 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -2.3423 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -3.3979 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -2.9354 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -1.6174 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.1734 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -1.0003 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 0.3093 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 0.8403 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9675 -0.0216 0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1949 0.4425 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5237 1.7871 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 2.6901 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 2.2154 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -1.2044 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -2.5234 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -2.0213 3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -1.0733 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 2.8451 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 4.1884 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 3.2269 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 0.9677 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.9907 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 0.9224 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -3.1680 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -3.5628 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -1.6590 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 1.0257 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9595 -0.3038 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 2.1142 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7022 3.7471 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 2.8887 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 5 1 0 10 9 2 0 10 8 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 12 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 20 16 1 0 20 14 1 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 6 1 0 34 7 1 0 35 8 1 0 36 10 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 18 1 0 41 21 1 0 42 22 1 0 43 25 1 0 44 26 1 0 45 27 1 0 46 28 1 0 M END > (1087) AXI_4AG8_A_2000 > (1087) -967902.0925416589 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.5837 0.9469 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 0.4272 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -0.8041 1.8451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -1.6518 2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 1.1536 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 2.4481 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 3.1907 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 2.6471 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 0.6325 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 1.3790 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -0.9862 -1.2235 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -1.0799 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 0.0653 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 0.0291 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -2.2910 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.3455 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -3.4000 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -2.9367 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -1.6191 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.1765 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -1.0008 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 0.3097 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 0.8412 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 -0.0210 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 0.4432 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5212 1.7884 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 2.6919 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 2.2171 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -1.1999 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -2.5103 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -2.0027 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -1.0545 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 2.8545 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 4.1894 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1018 3.2158 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 0.9536 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 0.9840 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 0.9176 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 -3.1722 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -3.5630 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 -1.6594 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 1.0261 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9597 -0.3035 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5455 2.1156 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6970 3.7494 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 2.8908 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 5 1 0 10 9 2 0 10 8 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 12 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 20 16 1 0 20 14 1 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 6 1 0 34 7 1 0 35 8 1 0 36 10 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 18 1 0 41 21 1 0 42 22 1 0 43 25 1 0 44 26 1 0 45 27 1 0 46 28 1 0 M END > (1088) AXI_4WA9_A_9000 > (1088) -967907.2813609658 $$$$ RDKit 3D 46 47 0 0 0 0 0 0 0 0999 V2000 1.4357 -3.3660 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -3.9618 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -2.0467 -0.3278 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7021 -0.9832 0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5197 -0.7634 1.0874 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.9949 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.9474 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 1.2659 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 0.9840 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4539 2.4161 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 2.2982 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 3.3785 -0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 0.2443 0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -1.6357 -1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.7047 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -2.5178 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -0.7172 -1.6631 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8529 0.1212 -2.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 -0.0505 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -0.6358 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 -0.0677 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 1.1064 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 1.6898 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.1130 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 1.6401 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -3.7397 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -1.9891 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -1.3683 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.7188 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 1.8877 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 2.9592 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 2.2477 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 1.2643 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 0.5218 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.4641 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.7993 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -0.8619 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -1.3115 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 0.5056 -3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -3.1723 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 0.9282 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -1.5449 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8997 -0.5115 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 2.6046 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 1.5959 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 2.4574 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 9 1 0 13 4 1 0 14 3 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 22 1 0 26 1 1 0 3 27 1 6 4 28 1 1 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 8 1 0 9 35 1 6 36 13 1 0 37 14 1 0 17 38 1 6 39 18 1 0 40 16 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 23 1 0 45 24 1 0 46 25 1 0 M CHG 2 12 -1 16 1 M END > (1089) AXL_6I1F_A_701 > (1089) -980015.7455597693 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 1.9240 -2.6026 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -3.1982 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 3.3448 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 4.6241 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 4.8529 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 2.5167 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 1.3291 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -0.0945 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5155 -0.6828 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -0.8591 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 -1.8177 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -2.0370 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -1.2615 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -0.3415 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -0.2001 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -1.1680 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -1.0951 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -0.4247 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 2.2878 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 3.8005 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 0.2898 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -0.2934 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -3.3665 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -2.4589 -0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 0.8734 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 1.0008 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -1.2951 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4648 -0.5894 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 3.1451 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 5.4448 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 5.8521 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 1.7036 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 1.3464 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 2.3174 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 1.1214 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 0.6482 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1275 -0.4086 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 0.0922 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 -1.6138 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.4025 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -2.7756 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 3.9791 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -2.9780 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -4.3507 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -3.0190 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 5 4 1 0 10 9 1 0 10 8 2 0 11 10 1 0 12 11 2 0 13 12 1 0 15 14 1 0 16 15 2 0 16 1 1 0 18 17 1 0 18 16 1 0 19 6 2 0 19 3 1 0 20 6 1 0 20 5 2 0 21 14 2 0 21 7 1 0 22 21 1 0 22 13 2 0 22 8 1 0 23 1 1 0 24 17 1 0 24 2 1 0 25 18 2 0 26 25 1 0 26 19 1 0 26 15 1 0 27 14 1 0 27 13 1 0 28 17 2 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 9 1 0 40 11 1 0 41 12 1 0 42 20 1 0 43 23 1 0 44 23 1 0 45 24 1 0 M END > (1090) AXU_6ITJ_B_801 > (1090) -775313.0551696433 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.0377 1.1341 0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 0.3769 0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9820 -1.0323 0.2239 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1319 -1.9546 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -0.9559 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.1862 -1.6243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 1.2130 0.2634 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6833 0.8468 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -0.4443 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 1.1681 -1.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 0.6879 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.2519 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 -1.4064 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -1.6031 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -0.5037 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -1.9666 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.1796 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 2.2537 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 0.8933 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.5919 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -0.5326 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 1.6005 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 7 1 0 10 6 1 0 11 1 1 0 2 12 1 1 3 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 7 18 1 6 19 8 1 0 20 8 1 0 21 9 1 0 22 10 1 0 M END > (1091) AZF_2J7H_B_1445 > (1091) -334618.2821627208 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.0289 2.8780 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 2.1844 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.6512 -0.8254 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0698 0.1862 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 0.1751 0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5740 -0.9818 0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -2.0509 0.1451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -3.1172 -0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -0.0930 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -0.5131 -0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8910 -0.2636 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 1.0280 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 1.9869 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 1.1575 0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 0.1712 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 0.4541 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -1.1579 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 -2.2932 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -1.2979 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 2.7283 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 2.4680 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 2.4566 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 0.1972 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 0.9499 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -0.8670 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 0.8291 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 -1.5986 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 2.1053 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -2.0967 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -2.3760 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -3.2291 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -2.2662 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 2 0 9 5 1 0 10 9 1 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 17 2 0 19 11 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 5 24 1 1 25 9 1 0 26 9 1 0 10 27 1 6 28 14 1 0 29 18 1 0 30 18 1 0 31 18 1 0 32 19 1 0 M CHG 2 7 1 8 -1 M END > (1092) AZZ_4LHM_A_510 > (1092) -605027.205943953 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 0.7253 2.0160 -0.4520 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -1.3401 1.4084 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 1.2497 0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6844 0.0746 0.4891 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9974 0.5194 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.7719 -0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6448 -2.0876 -0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -0.7160 -0.8418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8139 0.1191 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -0.3409 0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5685 0.8788 1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -0.3574 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 0.5514 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 1.9269 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -0.5387 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 1.0621 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -0.3671 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -2.4896 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -1.7227 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.0252 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -0.0777 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -1.3916 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 0.4046 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 2 1 1 11 10 1 0 11 3 1 0 12 10 1 0 13 12 1 0 3 14 1 1 4 15 1 1 16 5 1 0 6 17 1 6 18 7 1 0 8 19 1 6 20 9 1 0 21 12 1 0 22 12 1 0 23 13 1 0 M END > (1093) B0D_3IJ8_A_503 > (1093) -508901.72131481464 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 4.8603 -3.7001 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 0.9295 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 -2.0842 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 -1.3045 -2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 2.9503 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 -1.7537 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 1.6143 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -0.1415 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 0.2264 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 0.6016 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -2.2645 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 1.8401 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -0.2562 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 1.0116 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.3723 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -1.6040 0.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7812 -1.2177 -1.4297 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6843 -1.4762 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 0.7695 0.6637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 0.1256 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 0.2944 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 1.7778 -0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -1.6646 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 2.6846 -0.1402 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -4.2969 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 -3.9982 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -3.8711 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 0.7240 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 1.7801 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 1.1507 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4438 -3.1269 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 -1.9919 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -1.4950 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.9380 -3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -2.3346 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -0.7072 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 3.9141 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -1.1936 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -2.8031 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.4256 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 1.6506 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 -0.0387 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.4813 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 0.8552 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 0.6117 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -2.2021 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -1.8134 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -0.1485 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 12 7 1 0 12 5 2 0 13 2 1 0 15 13 2 0 15 10 1 0 16 3 1 0 16 8 1 0 16 6 1 0 17 9 1 0 17 6 1 0 17 4 1 0 18 13 1 0 18 11 2 0 19 14 1 0 19 12 1 0 20 14 2 0 20 10 1 0 21 9 1 0 21 8 1 0 21 7 1 0 22 10 2 0 23 15 1 0 23 11 1 0 24 14 1 0 24 5 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 36 4 1 0 37 5 1 0 38 6 1 0 39 6 1 0 40 7 1 0 41 7 1 0 42 8 1 0 43 8 1 0 44 9 1 0 45 9 1 0 16 46 1 1 17 47 1 1 48 19 1 0 M END > (1094) B0H_6EKQ_B_801 > (1094) -897781.8925396993 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 0.4098 -1.2340 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -0.0228 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.5274 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -0.9688 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 2.4345 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -1.7904 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -1.2505 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 0.1104 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 0.9457 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 0.3977 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -0.2690 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 0.6498 0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -0.2469 1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -1.9283 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 0.8256 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 1.7874 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 3.0526 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -0.7232 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.6962 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -2.6053 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -1.0682 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 2.6364 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 2.9200 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -2.8565 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 -1.8978 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0107 0.5286 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 1.0513 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 0.2716 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -2.6685 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 2.5263 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 2.2832 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 1.2959 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 2.6294 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -2.2338 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 6 4 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 9 2 0 10 4 1 0 11 2 2 0 11 1 1 0 13 12 2 0 14 1 2 0 15 12 1 0 15 2 1 0 16 15 1 0 17 5 1 0 18 13 1 0 18 2 1 0 19 18 2 0 19 14 1 0 20 3 1 0 21 3 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 10 1 0 28 11 1 0 29 14 1 0 30 16 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 19 1 0 M END > (1095) B0N_5OWM_A_201 > (1095) -514963.76219384134 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -4.3066 -2.8016 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -2.4580 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.7051 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -2.4273 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 3.1702 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -0.9183 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -1.6440 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 1.8332 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 1.5560 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 2.2576 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -0.2692 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 0.0032 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 0.7032 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -0.8851 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 0.9407 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 1.5240 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 0.3401 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -0.5480 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 2.7071 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -0.2403 0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9248 -1.3642 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 1.3446 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 -1.5996 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.2178 -0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -0.3934 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -2.5698 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -3.3504 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 -3.4097 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -3.0700 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -1.7286 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -3.0162 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 4.1223 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -0.3338 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -1.6215 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 2.7632 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 2.2409 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 2.2720 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -0.9497 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -0.5009 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 0.2729 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 2.2489 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 6 3 1 0 7 4 2 0 9 8 2 0 10 5 2 0 14 12 1 0 14 7 1 0 14 6 2 0 15 11 2 0 15 8 1 0 16 13 1 0 17 9 1 0 18 17 2 0 18 11 1 0 19 16 2 0 19 5 1 0 20 17 1 0 21 20 2 0 22 15 1 0 22 13 1 0 23 21 1 0 23 18 1 0 23 1 1 0 24 16 1 0 24 12 1 0 24 10 1 0 25 13 2 0 26 1 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 22 1 0 M END > (1096) B0Q_5OWW_C_201 > (1096) -690294.3401992879 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -1.2425 0.6864 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.9134 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 0.5981 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 1.5624 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 0.7228 -0.1759 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 -0.3371 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -0.8045 1.2743 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 -1.2827 -0.8212 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 -0.0023 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -0.9708 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -0.6686 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 1.2634 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 0.0130 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 2.0920 0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.9407 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 0.1484 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7377 -1.2257 0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8659 -2.1717 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 1.0792 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 0.6727 -0.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7981 1.7916 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1089 1.6539 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 -0.6567 0.4418 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4824 -1.0509 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.7257 -0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4131 -2.9030 0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 2.5373 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 -1.9491 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -1.4049 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 2.0047 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 2.6830 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -0.0096 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.0915 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -1.7662 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 0.5314 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 2.7497 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 1.8061 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 0.7427 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -0.5162 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5556 -1.9725 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -1.9084 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6863 -3.5098 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 10 9 1 0 11 10 2 0 11 3 1 0 12 9 2 0 12 4 1 0 13 2 1 0 13 1 2 0 14 2 2 0 15 14 1 0 15 1 1 0 16 1 1 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 20 1 0 24 23 1 0 25 23 1 0 25 17 1 0 26 25 1 0 27 4 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 15 1 0 16 32 1 6 17 33 1 1 34 18 1 0 20 35 1 6 36 21 1 0 37 21 1 0 38 22 1 0 23 39 1 1 40 24 1 0 25 41 1 6 42 26 1 0 M END > (1097) B0Z_5OWZ_A_903 > (1097) -892385.3652015852 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.4463 -0.6314 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -0.7618 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -0.3750 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 0.9218 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -1.9701 -0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 -1.8789 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 -0.0478 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0086 0.8268 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 0.3637 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -0.9314 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -1.2920 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 1.2852 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 0.0979 0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -0.1475 0.5695 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7338 -1.1123 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -0.7530 0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9603 -1.9038 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -1.8081 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 0.5659 -0.4482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7465 0.9150 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 1.6680 0.0496 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7423 2.8391 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 1.2176 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1699 2.1953 0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 1.6321 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -2.6556 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.4004 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9633 0.5351 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 -0.9075 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 -1.6646 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -2.2930 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0634 2.2828 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 0.0078 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.6174 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -2.8475 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -1.9215 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 -0.9042 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 0.4304 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 1.8361 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 1.8436 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 3.4599 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 1.0835 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 1.8116 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 2 2 0 6 5 1 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 3 1 0 12 4 1 0 12 9 2 0 13 2 1 0 13 1 2 0 14 1 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 1 0 21 19 1 0 22 21 1 0 23 21 1 0 23 14 1 0 24 23 1 0 25 4 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 12 1 0 14 33 1 1 16 34 1 1 35 17 1 0 36 17 1 0 37 18 1 0 19 38 1 6 39 20 1 0 21 40 1 1 41 22 1 0 23 42 1 6 43 24 1 0 M END > (1098) B1K_5OX1_A_901 > (1098) -752657.2824081723 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -2.3801 -1.1109 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 -0.7518 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0550 0.5676 -0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3958 0.9161 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 1.6694 0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3967 2.8410 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 1.2195 -0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8134 2.1966 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 -0.1465 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1095 1.2827 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -0.3794 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -1.8778 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -1.9702 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.7632 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.3034 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -0.9387 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 0.3561 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 0.7561 -0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 0.9166 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 0.0971 0.3974 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -0.6307 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 -1.9022 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9246 -1.8073 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 -0.6170 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 0.4330 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 1.8373 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 1.8441 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 3.4627 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 1.0870 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 1.8135 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 0.0077 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 2.2805 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -2.6531 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 -2.3037 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4477 -1.6582 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 0.0252 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.6275 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -2.8463 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.9184 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -0.9038 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 1 1 0 13 12 1 0 14 13 2 0 14 11 1 0 15 11 1 0 16 15 2 0 17 10 2 0 17 16 1 0 18 17 1 0 19 11 2 0 19 10 1 0 20 14 1 0 21 20 2 0 21 12 1 0 21 9 1 0 22 2 1 0 23 22 1 0 2 24 1 1 3 25 1 6 26 4 1 0 5 27 1 1 28 6 1 0 7 29 1 6 30 8 1 0 9 31 1 1 32 10 1 0 33 12 1 0 34 15 1 0 35 16 1 0 36 18 1 0 37 19 1 0 38 22 1 0 39 22 1 0 40 23 1 0 M END > (1099) B1N_5OX3_A_901 > (1099) -727983.9339441415 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0723 -0.6388 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -0.7677 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -0.3805 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -0.9338 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -1.2999 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 0.9267 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 0.5719 -0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7149 -0.7489 0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5983 -1.8957 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9140 -1.7927 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 1.6696 0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3658 2.8439 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 1.2134 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7838 2.1866 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -0.1529 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3655 -1.1135 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 0.0910 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -1.9757 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -1.8850 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 0.9151 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 1.2821 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 0.3644 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 0.7485 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -1.6489 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -2.3009 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 1.8487 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 0.4366 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.6128 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -2.8410 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -1.9150 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 -0.8868 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 1.8440 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 3.4576 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 1.0793 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.7945 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 0.0014 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -2.6610 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 1.6243 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 2.2871 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 1.5848 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 0.0175 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 3 1 0 5 4 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 7 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 15 1 1 0 16 15 1 0 16 8 1 0 17 2 1 0 17 1 2 0 18 2 2 0 19 18 1 0 19 1 1 0 20 3 2 0 21 20 1 0 22 21 2 0 22 4 1 0 23 22 1 0 24 4 1 0 25 5 1 0 26 6 1 0 7 27 1 6 8 28 1 1 29 9 1 0 30 9 1 0 31 10 1 0 11 32 1 1 33 12 1 0 13 34 1 6 35 14 1 0 15 36 1 1 37 19 1 0 38 20 1 0 39 21 1 0 40 23 1 0 41 23 1 0 M END > (1100) B1W_5OX4_A_901 > (1100) -715509.5288383677 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 2.6461 0.4956 0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 0.7652 -0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.2939 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 1.8974 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 2.2885 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 2.4441 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 2.2220 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 1.6538 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -1.9089 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -1.7999 -2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 -1.6731 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -1.3541 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -0.5927 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -0.8427 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -1.1177 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -1.1772 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -1.6112 1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -1.4682 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -1.5214 -2.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -2.0017 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -2.0145 1.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -1.7316 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 -0.5364 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 0.7112 0.6284 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.3563 0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 2.4101 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 2.5956 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 1.7131 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 1.8238 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 2.4412 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 2.7449 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 2.3516 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.3377 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -1.8484 -3.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -1.3198 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -1.4626 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 -0.3879 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.2748 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -1.0158 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.1973 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -1.7858 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -2.5798 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -1.5832 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 3.0590 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 3.4246 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 1.6426 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 3 1 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 4 1 0 11 9 1 0 14 13 1 0 15 14 1 0 15 12 2 0 16 15 1 0 17 12 1 0 17 11 2 0 18 16 2 0 18 11 1 0 19 18 1 0 19 10 2 0 20 10 1 0 20 9 2 0 21 9 1 0 22 21 1 0 23 22 1 0 23 1 1 0 24 1 1 0 25 23 2 0 25 2 1 0 26 3 1 0 27 26 2 0 28 27 1 0 28 24 2 0 28 4 1 0 29 8 2 0 29 7 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 10 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 13 1 0 39 16 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 22 1 0 44 26 1 0 45 27 1 0 46 29 1 0 M END > (1101) B2D_3I5N_A_1 > (1101) -796816.7564785756 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 3.0884 -0.8979 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -0.2236 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 1.2453 0.2307 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 0.4934 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.3134 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -0.8293 0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.3335 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -2.8141 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -0.6155 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 0.7096 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 1.4828 -0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.2686 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -0.1989 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -1.7380 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 0.1571 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -0.8964 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -3.3000 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 -3.0995 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 -3.1242 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 1.0546 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 2.4783 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 8 1 0 18 8 1 0 19 8 1 0 20 11 1 0 21 11 1 0 M END > (1102) B2J_3B24_A_237 > (1102) -534808.7760580502 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.0343 -0.3381 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 0.4194 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 0.8150 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 1.6144 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 0.4343 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -0.3232 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -0.7024 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -1.6382 0.0266 S 0 0 0 0 0 6 0 0 0 0 0 0 0.1664 -2.4004 -1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.3514 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 -0.3567 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 0.8833 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -0.6996 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 0.3680 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.1417 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 1.6199 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 1.8366 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 3.1146 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -0.6630 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 0.7080 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 2.2832 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 0.9445 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 2.1986 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 0.7340 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -0.6366 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 -1.7304 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -0.4486 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -0.4116 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 1.0954 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 3.8465 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 3.3031 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 4 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 13 1 0 27 15 1 0 28 15 1 0 29 15 1 0 30 18 1 0 31 18 1 0 M END > (1103) B2K_3B25_A_1 > (1103) -739589.5741119202 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -3.9283 -1.6084 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -0.7986 0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 0.5713 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 0.9950 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 2.2730 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.6254 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 1.7052 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 0.3810 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 0.0251 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -1.2943 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.2330 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -1.8930 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -0.6180 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -0.3353 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 0.7862 -0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -1.2351 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -0.9197 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -1.8234 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 0.1936 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 1.0038 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 2.1731 -1.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -1.4840 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -2.6391 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 1.1054 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 0.8084 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 3.0126 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 3.6371 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.9853 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 -3.2427 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -2.6484 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 -2.1326 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 -1.9521 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -2.8040 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 -1.3955 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 2.2748 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 2.7041 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 8 2 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 11 1 0 30 12 1 0 31 16 1 0 32 18 1 0 33 18 1 0 34 18 1 0 35 21 1 0 36 21 1 0 M END > (1104) B2L_3B26_A_1 > (1104) -562865.7488368882 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -1.1578 -0.5459 -2.3709 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -1.2550 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.6515 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -2.3548 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -2.6327 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -2.2428 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -1.5534 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -1.1780 -0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9350 -2.4389 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -0.3514 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 0.7213 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 0.8181 2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 1.5746 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 2.6011 0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5834 3.8454 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 2.0187 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 1.2471 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 0.6539 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 -0.1602 1.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -0.5271 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -1.2479 0.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 0.0952 -0.6453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.8217 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 1.5834 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 2.1707 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.4090 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -2.6802 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -3.1683 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -2.4769 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.5859 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -3.0028 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 -3.0792 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -2.1693 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 -0.9969 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 0.1245 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.3813 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 2.8293 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 4.5918 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 3.6081 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 4.2642 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 1.1099 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.4780 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 0.0186 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 1.7138 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 2.7592 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 1 0 23 18 2 0 24 23 1 0 25 24 2 0 25 16 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 8 30 1 6 31 9 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 13 1 0 14 37 1 1 38 15 1 0 39 15 1 0 40 15 1 0 41 17 1 0 42 19 1 0 43 22 1 0 44 24 1 0 45 25 1 0 M END > (1105) B2Z_5AE1_C_888 > (1105) -722567.1012625113 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 1.1351 3.3188 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 2.4657 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 3.0101 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 2.2136 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 0.9001 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 0.3439 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.0685 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.9842 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -2.0668 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -2.0139 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 -2.4011 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -1.7314 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 -2.0271 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -1.1221 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 0.0995 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.3276 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.4353 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -0.2377 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 0.7280 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 1.4949 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 1.2942 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 1.0274 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 0.0391 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 -1.2628 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 -2.1886 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5177 -1.8287 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7125 -0.5272 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 0.4058 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 2.9617 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 4.2755 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 2.7089 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -2.9901 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 -0.9882 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -2.6631 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 -2.0603 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -3.4853 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -0.6552 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -2.1061 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -2.9952 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -1.2683 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -2.0980 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -1.1805 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -0.8222 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 2.2405 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.8717 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -1.5417 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1514 -3.1981 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3080 -2.5573 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6572 -0.2366 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8363 1.4241 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 9 1 0 13 12 1 0 14 8 1 0 15 14 2 0 15 7 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 1 1 0 30 1 1 0 31 4 1 0 32 9 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 17 1 0 43 18 1 0 44 20 1 0 45 21 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 27 1 0 50 28 1 0 M END > (1106) B43_3GEN_A_1 > (1106) -743466.1800131808 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 -1.0646 0.8516 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -0.8309 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 0.0932 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 1.4607 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 2.3968 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1360 -0.4683 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 1.4445 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 1.3978 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7972 0.3777 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -1.0466 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 -1.8186 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -1.3341 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -0.3671 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 1.0645 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -1.0273 -0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -2.3211 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -2.5007 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -0.5851 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.4654 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 0.2329 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -1.2443 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -1.4763 1.5311 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 0.6681 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -0.2789 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 2.0202 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7502 -0.8504 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 -2.2459 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 1.8608 -1.6978 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 2.6816 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 1.4567 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 1.7980 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 3.4422 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5346 -0.1059 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2625 0.3135 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7234 -1.3292 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 0.5516 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 2.3899 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8443 0.6476 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 0.3668 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 1.2523 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 1.6919 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 0.9693 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -2.0717 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 -1.3135 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 2.7594 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3511 -2.7730 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -2.7140 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -2.3679 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 2.7009 2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 3.5869 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 2.6963 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 2.2616 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 1.6166 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 0.5122 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 2 0 14 13 1 0 14 8 1 0 15 13 1 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 18 1 0 19 1 2 0 20 2 2 0 20 1 1 0 21 18 2 0 21 2 1 0 22 2 1 0 23 20 1 0 24 3 1 0 24 23 2 0 25 23 1 0 25 5 2 0 26 6 1 0 26 3 1 0 27 26 1 0 28 1 1 0 29 7 1 0 30 7 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 6 1 0 36 7 1 0 8 37 1 6 38 9 1 0 39 9 1 0 40 14 1 0 41 14 1 0 42 19 1 0 43 21 1 0 44 24 1 0 45 25 1 0 46 27 1 0 47 27 1 0 48 27 1 0 49 29 1 0 50 29 1 0 51 29 1 0 52 30 1 0 53 30 1 0 54 30 1 0 M END > (1107) B5X_6J3C_A_407 > (1107) -869562.3272127163 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 5.3494 -0.7573 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 -0.5325 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 1.8481 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.0782 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 0.5917 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -0.3814 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -0.5667 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.8778 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 1.9872 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 0.4581 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -0.5257 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 -1.3919 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -1.8724 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -2.4396 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 -2.0654 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -1.3549 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 1.4433 -0.6613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 1.1356 -0.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 0.7700 0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -0.8893 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 3.2091 0.4503 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -1.5001 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 2.7267 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -2.6338 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 -2.2077 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -1.7854 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -3.0909 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -1.9586 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -3.0381 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -1.3191 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -2.7160 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -2.6564 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 2.3226 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 1.5479 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 3 1 0 5 2 2 0 6 2 1 0 7 4 1 0 8 6 2 0 9 8 1 0 9 3 2 0 10 7 2 0 10 5 1 0 12 11 1 0 12 6 1 0 13 7 1 0 14 12 1 0 15 12 1 0 16 1 3 0 17 10 1 0 18 17 1 0 18 4 2 0 19 11 1 0 19 8 1 0 20 11 2 0 21 9 1 0 22 2 1 0 23 3 1 0 24 13 1 0 25 13 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 15 1 0 32 15 1 0 33 17 1 0 34 19 1 0 M END > (1108) B7H_5ALY_A_1555 > (1108) -611310.9916362265 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.1251 0.6070 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 1.3891 -0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 0.9576 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -0.4438 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -1.2633 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 -0.7874 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 1.1283 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 -1.6069 0.3486 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 1.6870 -0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -0.9746 0.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4020 -0.3836 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.1504 0.8459 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0386 -0.7018 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6842 -1.9480 -0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.7527 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 1.3446 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 2.0981 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 -2.3076 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 0.5520 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 2.1165 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -2.0575 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.7113 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -0.0351 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -2.5660 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 0.2017 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -1.5550 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 1.4265 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 1.7328 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.1117 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 6 1 0 9 3 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 15 10 1 0 16 12 1 0 17 16 1 0 18 5 1 0 19 7 1 0 20 7 1 0 10 21 1 1 12 22 1 1 13 23 1 6 24 14 1 0 25 15 1 0 26 15 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (1109) B86_3IPX_A_262 > (1109) -574675.2362790008 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 7.6652 2.0682 1.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4562 1.6295 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 0.2864 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 -0.0430 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 1.0717 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 -0.6777 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -1.9522 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -2.2392 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3141 -1.3088 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -3.0313 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 -0.3747 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 0.8106 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 1.0731 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 2.2732 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 2.2700 -0.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.9928 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.2279 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 0.3478 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -0.9371 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -1.5472 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -1.0580 0.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 1.0477 -0.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 0.6639 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 1.6224 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 1.2944 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 0.0114 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 -0.9423 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.6260 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1499 -0.3335 0.2192 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.3876 -0.9683 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4680 -1.7762 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0036 0.8202 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 2.2661 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5024 1.2019 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6745 -3.2363 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 -1.5488 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -3.9398 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -3.2629 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -2.7177 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -1.1731 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 1.6490 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 3.1322 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 -2.5879 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 2.0103 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 2.6224 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 2.0222 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 -1.9431 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 -1.3589 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7539 -1.8210 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1670 -0.1559 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4355 -1.2431 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8352 -2.6254 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5163 -2.0487 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 -1.4604 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 7 1 0 11 6 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 13 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 18 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 26 1 0 30 29 1 0 31 29 1 0 32 29 2 0 33 2 1 0 34 5 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 12 1 0 42 14 1 0 43 20 1 0 44 22 1 0 45 24 1 0 46 25 1 0 47 27 1 0 48 28 1 0 49 30 1 0 50 30 1 0 51 30 1 0 52 31 1 0 53 31 1 0 54 31 1 0 M END > (1110) B90_3KF4_A_1 > (1110) -1060866.0108664215 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -1.8067 0.4359 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -0.4298 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -0.6451 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 0.0093 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 0.8824 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.1010 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 2.3284 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 2.0312 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 2.5026 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 1.6146 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0335 2.0461 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -0.8306 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -2.1593 0.3768 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7610 -2.7663 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -4.1768 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -1.8710 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 1.6457 -1.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.2402 0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -0.7951 -0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -1.9437 1.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 1.7177 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 0.5981 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -0.9559 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -1.3341 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -0.1498 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 2.9898 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 2.4750 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 3.5290 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 1.6754 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 1.5868 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 3.1336 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -2.8310 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 -2.8226 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 -4.1539 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -4.6404 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -4.7993 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 -0.9077 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -2.3408 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -1.6999 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 1.6995 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 0.0664 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.7713 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 0.7926 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 7 1 0 17 5 1 0 18 12 1 0 18 10 1 0 19 12 2 0 20 13 1 0 21 11 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 7 1 0 27 9 1 0 28 9 1 0 10 29 1 6 30 11 1 0 31 11 1 0 13 32 1 1 33 14 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 20 1 0 43 21 1 0 M END > (1111) B9U_6J84_A_402 > (1111) -601670.3917061124 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.7604 -0.7629 -1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -1.9975 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -2.7592 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -2.3679 0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -1.2782 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 -0.0088 0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 0.7298 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 0.4263 -0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 1.8594 -0.5606 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 2.2338 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 3.2192 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 0.2924 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.3479 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 1.5722 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.5972 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 0.8379 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -0.0850 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -1.2606 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -1.5063 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -0.5829 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -0.9091 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.7689 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -2.6471 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -3.8147 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -2.6641 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -1.2844 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -1.3485 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 2.4186 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -0.4112 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 1.4111 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 2.5977 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 1.7514 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 0.1113 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -1.9826 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -2.4203 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 -0.7811 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 6 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 5 1 0 28 9 1 0 29 12 1 0 30 14 1 0 31 14 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 20 1 0 M END > (1112) BAU_1U1C_A_5400 > (1112) -598779.4943425931 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.7668 -0.7614 -1.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -1.9985 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -2.7533 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -2.3623 0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -1.2673 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 -0.0019 0.7883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 0.7390 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 0.4412 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 1.8642 -0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 2.2318 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 3.2139 -0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.2929 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 1.3438 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 1.5617 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 0.5878 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 -0.5965 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -1.5178 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -1.2658 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.0862 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 0.8348 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.9031 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 -1.7750 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -2.6504 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -3.8109 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -2.6508 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -1.2724 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -1.3313 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 2.4249 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -0.4120 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 1.3956 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 2.5873 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -0.7998 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -2.4351 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.9860 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 0.1154 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.7517 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 6 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 5 1 0 28 9 1 0 29 12 1 0 30 14 1 0 31 14 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 20 1 0 M END > (1113) BAU_3EUF_C_400 > (1113) -598778.9313764467 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.7563 0.7624 -1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 1.9999 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 2.7534 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 2.3605 0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 1.2645 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -0.0000 0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -0.7426 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -0.4471 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -1.8665 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -2.2315 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -3.2132 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.2918 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.3411 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -1.5548 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -0.5837 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -0.8398 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 0.0779 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.2633 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 1.5248 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 0.6067 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 0.9034 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 2.6525 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 1.7774 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 2.6519 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 3.8108 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 1.3281 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 1.2687 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 -2.4289 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.4144 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -2.5812 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -1.3825 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -1.7612 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -0.1306 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 1.9812 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 2.4467 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 0.8169 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 6 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 5 1 0 28 9 1 0 29 12 1 0 30 14 1 0 31 14 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 20 1 0 M END > (1114) BAU_3P0F_A_400 > (1114) -598780.8267081031 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 3.6104 -0.0448 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.2728 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 1.8328 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -2.2615 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 -3.2118 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 1.5674 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.8429 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 0.8634 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -0.5671 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -3.2986 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -2.6022 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -1.2542 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 1.0349 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -0.2727 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -0.8321 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -0.5898 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 3.1283 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 2.8742 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 3.0225 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 -1.2925 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -2.6413 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -0.6689 1.4771 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 1.7514 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 1.8980 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -2.4023 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -2.4908 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -4.2450 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -3.0871 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -3.0026 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -4.3521 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -3.1131 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -0.7129 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -0.8726 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 0.0785 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 3.3965 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 3.9435 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -3.1568 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 2.6712 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 0.9177 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 1.5790 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 8 7 2 0 8 6 1 0 9 8 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 6 1 0 13 3 2 0 14 13 1 0 15 14 2 0 15 4 1 0 15 1 1 0 16 1 1 0 17 3 1 0 18 6 2 0 19 18 1 0 19 7 1 0 20 9 1 0 21 20 2 0 21 10 1 0 22 20 1 0 23 7 1 0 24 2 1 0 25 4 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 5 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 16 1 0 35 17 1 0 36 19 1 0 37 21 1 0 38 23 1 0 39 23 1 0 40 23 1 0 M END > (1115) BAW_6ELO_A_301 > (1115) -663077.7780354483 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 2.8151 -0.7490 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -0.3471 2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 0.6931 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 1.3247 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.9305 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -0.1075 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.5315 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -0.6060 -1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 0.5295 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.7258 -1.4606 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -1.8651 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -2.8752 -1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -1.8793 -1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -0.8073 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -1.0246 -1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 0.4557 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 1.6409 -1.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 1.9222 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 1.8784 0.4610 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.0867 2.0325 0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 2.9616 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 0.3344 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 0.1006 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -1.1629 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -2.1641 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -1.9249 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -0.6495 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -3.0078 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -1.5713 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -0.8465 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 1.0084 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 2.1316 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 1.4265 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -1.5422 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 0.1530 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 2.4823 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 1.7568 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -2.7923 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 2.2127 -2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 1.0638 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 2.7561 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 0.8987 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 -1.3743 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 -3.1521 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -0.4024 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -3.3181 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -2.6506 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -3.8776 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 16 9 2 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 26 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 7 1 0 35 7 1 0 36 10 1 0 37 10 1 0 38 13 1 0 39 18 1 0 40 18 1 0 41 18 1 0 42 23 1 0 43 24 1 0 44 25 1 0 45 27 1 0 46 28 1 0 47 28 1 0 48 28 1 0 M END > (1116) BBE_4B5B_C_400 > (1116) -1038622.9480253953 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1683 0.2669 -0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 0.3095 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 0.1408 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -0.1826 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 0.3991 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.9337 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -2.0622 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -1.6254 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 1.4863 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 1.6155 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 0.7277 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 0.2864 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -0.4937 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 1.2587 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -0.6941 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -1.3056 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -2.8714 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 -2.4631 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -1.0457 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 2.3375 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 1.5434 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 1.4796 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 2.6212 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -0.1752 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 5 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1117) BCN_1QUS_A_401 > (1117) -371800.91104735486 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.0003 -0.8740 -0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.2578 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.6155 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 1.9959 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 1.9953 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -1.6749 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -0.8118 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -0.1106 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -1.6753 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.8123 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -0.1118 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.4519 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 0.2209 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 0.2202 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.5247 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -2.0385 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -1.4804 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 -0.1275 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.8143 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -2.0392 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -2.5248 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -0.1275 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -1.4810 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 0.8134 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M CHG 2 1 1 5 -1 M END > (1118) BCN_2OV5_A_501 > (1118) -371787.2977959145 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1693 -0.2678 0.9847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -0.3122 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -0.1412 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 0.1858 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 -0.4016 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -1.4877 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -1.6160 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -0.7241 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 0.9308 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 2.0627 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 1.6287 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -0.2869 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 0.4896 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -1.2624 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.3391 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -1.5447 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -1.4837 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -2.6202 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 0.1774 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.6915 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 1.2982 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 2.8710 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 2.4636 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.0488 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 5 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1119) BCN_3KE7_B_1 > (1119) -371805.28520429775 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1682 -0.2645 0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -0.3032 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 -0.1387 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 0.1844 -1.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -0.4002 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -1.4862 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -1.6189 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.7338 -0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 0.9348 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 2.0624 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 1.6235 -0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -0.2896 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 0.5041 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.2494 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -2.3354 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.5447 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -1.4824 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -2.6258 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 0.1698 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.6928 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 1.3088 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 2.8707 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 2.4650 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 1.0452 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 5 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1120) BCN_3THE_A_500 > (1120) -371800.7993750332 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.1693 -0.2656 0.9865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -0.3083 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -0.1402 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -0.4024 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 0.1862 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.4866 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -1.6188 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -0.7290 -0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 0.9332 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 2.0633 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 1.6270 -0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -0.2896 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -1.2571 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 0.4956 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -1.5427 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -2.3371 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -2.6239 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -1.4866 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 0.1731 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 1.3029 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 0.6931 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 2.4652 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 2.8715 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 1.0478 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 4 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1121) BCN_3VRH_A_403 > (1121) -371797.9443915353 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1688 0.2661 0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 0.3087 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.1412 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 0.3997 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.1815 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 1.4855 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 1.6165 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 0.7288 -0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.9351 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -2.0628 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -1.6258 -0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 0.2876 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 1.2576 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -0.4950 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 1.5412 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 2.3367 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 2.6223 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.4818 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -0.1740 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -1.3075 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 -0.6962 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.4622 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -2.8731 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -1.0456 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 4 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1122) BCN_4HN4_B_406 > (1122) -371806.40737951815 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1682 0.2669 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 0.3081 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 0.1390 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 0.4012 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -0.1880 1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -0.9311 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -2.0618 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -1.6261 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 1.4881 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 1.6169 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 0.7286 0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 0.2878 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -0.4961 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 1.2565 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.6896 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -1.3011 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -2.8694 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -2.4644 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -1.0477 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 2.3381 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.5475 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.4809 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 2.6225 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -0.1742 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 4 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1123) BCN_4OQQ_B_401 > (1123) -371799.60774154536 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1687 -0.2667 0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -0.3098 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.1404 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 0.1856 -1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2462 -0.4011 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 0.9328 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 2.0626 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.6265 -0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -1.4867 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -1.6169 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -0.7278 -0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.2876 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 0.4932 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -1.2592 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 0.6930 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 1.3030 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 2.8711 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 2.4641 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 1.0474 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -2.3378 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -1.5435 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -1.4828 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -2.6222 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.1747 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 5 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1124) BCN_5DOH_A_302 > (1124) -371796.96795595327 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -0.1688 0.2650 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 0.3066 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 0.1400 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 0.4014 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -0.1846 1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 1.4862 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.6185 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.7306 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.9340 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -2.0632 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -1.6257 0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 0.2897 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 1.2545 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -0.4985 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 1.5431 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 2.3363 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 2.6243 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 1.4844 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -0.1721 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 -1.3051 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -0.6934 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -2.4651 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -2.8716 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -1.0463 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 4 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1125) BCN_6DXU_C_901 > (1125) -371805.8205597233 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1686 -0.2667 -0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -0.3087 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -0.1401 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 0.1849 1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -0.4004 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 0.9327 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 2.0623 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 1.6261 0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -1.4870 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.6166 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -0.7281 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -0.2875 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -1.2575 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 0.4951 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 1.3036 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 0.6925 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 2.4637 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 2.8709 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 1.0468 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -1.5447 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -2.3377 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -2.6221 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.4818 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 0.1745 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 5 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1126) BCN_6HQ6_A_1203 > (1126) -371802.67912919057 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 0.1689 -0.2658 0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -0.3079 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -0.1397 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.1866 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -0.4018 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 0.9331 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 2.0628 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 1.6262 -0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -1.4867 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -1.6184 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -0.7297 -0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.2889 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 0.4963 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -1.2564 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 0.6925 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 1.3036 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 2.8708 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 2.4651 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 1.0476 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -2.3371 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -1.5435 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -1.4850 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -2.6239 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 0.1729 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 5 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 11 1 0 M END > (1127) BCN_6HQ8_A_1203 > (1127) -371803.4399943554 $$$$ RDKit 3D 51 51 0 0 0 0 0 0 0 0999 V2000 -1.1467 -0.2059 0.8166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0348 -0.7646 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -1.9675 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -2.9477 0.7464 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -2.3335 -1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.5386 0.0765 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3449 -0.2018 0.1865 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5708 0.6321 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 1.0475 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 2.3217 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -0.1294 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -0.2920 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -1.4173 -0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -2.6184 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -3.7077 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -2.8185 1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 1.9806 0.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8019 2.1686 1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 2.2074 0.9513 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2796 2.5698 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 1.5867 -1.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 3.7219 -0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 0.8841 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -0.9542 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 0.6499 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 -3.8871 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 -2.8892 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -3.0708 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -1.5553 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 0.5845 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.5213 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 1.5368 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 1.2272 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 0.2436 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 3.1458 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 2.1952 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 2.5890 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 0.4187 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -1.1151 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 0.6688 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -0.9774 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -0.6924 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -1.3040 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -3.7208 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -4.6718 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -3.5227 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 2.7025 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 1.5782 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 3.0592 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 0.8772 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 0.7124 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 7 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 6 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 1 0 22 20 2 0 23 19 1 0 23 1 1 0 1 24 1 1 25 21 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 6 30 1 6 7 31 1 1 32 8 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 13 1 0 44 15 1 0 45 15 1 0 46 15 1 0 17 47 1 6 48 18 1 0 19 49 1 1 50 23 1 0 51 23 1 0 M END > (1128) BCZ_1L7F_A_801 > (1128) -696035.239247815 $$$$ RDKit 3D 51 51 0 0 0 0 0 0 0 0999 V2000 -1.1465 -0.2083 0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0335 -0.7687 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -1.9725 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 -2.9522 0.7459 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 -2.3400 -1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.5388 0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3451 -0.1986 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5693 0.6381 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.0540 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 2.3305 -1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -0.1209 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 -0.2880 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -1.4142 -0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -2.6165 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -3.7061 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.8173 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 1.9806 0.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7969 2.1701 1.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 2.2041 0.9514 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2854 2.5650 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 1.5810 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 3.7169 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.8798 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -0.9559 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 0.6446 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -3.8921 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -2.8917 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -3.0791 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -1.5625 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.5842 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -0.5177 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 1.5424 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.2312 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 0.2515 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 2.5978 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 3.1534 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 2.2066 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 0.4312 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -1.1050 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 0.6706 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.9780 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -0.6848 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -1.3007 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -3.5200 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 -3.7212 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -4.6698 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 2.7034 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 1.5794 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 3.0555 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.8733 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 0.7059 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 7 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 6 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 1 0 22 20 2 0 23 19 1 0 23 1 1 0 1 24 1 1 25 21 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 6 30 1 6 7 31 1 1 32 8 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 13 1 0 44 15 1 0 45 15 1 0 46 15 1 0 17 47 1 6 48 18 1 0 19 49 1 1 50 23 1 0 51 23 1 0 M END > (1129) BCZ_4MX0_A_513 > (1129) -696033.42591172 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.1809 0.3007 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 0.0527 -0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2539 0.8973 0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4696 0.4825 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7127 -1.0246 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4300 -1.7833 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -0.3554 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.4113 -1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 2.2690 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 1.1652 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 -1.3282 1.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.3267 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -0.0478 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 1.3668 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 0.7229 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 0.7120 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -1.3298 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -1.6977 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -2.8308 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -1.3022 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 0.1648 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 2.3916 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 2.0742 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -0.6759 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 6 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 12 2 1 0 13 1 1 0 14 1 1 0 3 15 1 1 4 16 1 6 5 17 1 6 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 M END > (1130) BDF_2FA1_B_1 > (1130) -431508.3596374902 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.1808 -0.3007 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -0.0529 0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2540 -0.8972 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4698 -0.4824 0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7126 1.0247 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4298 1.7832 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 0.3554 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.4118 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.2690 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -1.1649 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 1.3283 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 1.3267 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.0479 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -1.3668 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -0.7227 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -0.7119 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 1.3300 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 1.6976 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 2.8309 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 1.3022 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -0.1652 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -2.3916 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 -2.0741 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 0.6761 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 1 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 12 2 1 0 13 1 1 0 14 1 1 0 3 15 1 6 4 16 1 1 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 M END > (1131) BDF_3OAY_H_229 > (1131) -431515.1579627877 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.1807 0.3008 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 0.0531 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2542 0.8973 0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4700 0.4824 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7124 -1.0248 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4296 -1.7830 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -0.3557 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 0.4123 -1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 2.2691 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 1.1645 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -1.3288 1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -1.3265 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.0477 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 1.3669 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 0.7230 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 0.7121 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -1.3302 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -1.6966 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -2.8308 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -1.3023 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 0.1665 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 2.3915 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 2.0739 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -0.6768 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 6 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 12 2 1 0 13 1 1 0 14 1 1 0 3 15 1 1 4 16 1 6 5 17 1 6 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 M END > (1132) BDF_5IKM_A_312 > (1132) -431510.8456888236 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.1805 0.3007 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 0.0531 0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2542 0.8973 -0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4701 0.4823 0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7124 -1.0249 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4297 -1.7829 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -0.3556 -0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 0.4125 1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 2.2691 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 1.1644 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -1.3289 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.3265 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -0.0479 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 1.3668 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 0.7230 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 0.7120 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.3303 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -1.6963 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -2.8308 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -1.3023 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.1660 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 2.3916 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 2.0738 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.6769 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 1 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 12 2 1 0 13 1 1 0 14 1 1 0 3 15 1 6 4 16 1 1 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 M END > (1133) BDF_5U9C_C_301 > (1133) -431519.89802579384 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.1806 -0.3004 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.0529 -0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2541 -0.8972 0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4699 -0.4824 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7126 1.0247 -0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4299 1.7831 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 0.3554 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.4120 -1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -2.2690 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -1.1649 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 1.3284 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.3267 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 0.0488 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -1.3665 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -0.7229 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -0.7120 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.3300 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 1.6971 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 2.8308 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.3022 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.1658 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -2.3914 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -2.0742 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 0.6763 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 6 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 12 2 1 0 13 1 1 0 14 1 1 0 3 15 1 1 4 16 1 6 5 17 1 6 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 M END > (1134) BDF_5VDN_B_503 > (1134) -431508.2722363052 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.4958 -1.0078 0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3538 0.1956 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 1.2179 0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9788 1.9438 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 0.5493 -0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2125 0.9084 -0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -0.9704 -0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8373 -1.5447 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -1.1350 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -0.3731 -1.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -1.8284 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 1.8731 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 2.3559 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 0.8574 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 0.0902 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -1.5094 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 -1.2517 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 -2.1757 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -0.8743 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 0.5627 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 7 1 1 0 8 7 1 0 9 1 1 0 10 9 1 0 1 11 1 1 3 12 1 1 13 4 1 0 5 14 1 6 15 6 1 0 7 16 1 6 17 8 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (1135) BDR_3KSM_A_1 > (1135) -359588.4638267111 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 -0.6657 -1.8909 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -1.9541 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.4838 -2.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 -0.7200 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -0.5727 1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 0.2798 0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7161 -2.8254 1.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 0.9086 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 0.9537 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 2.1869 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 1.7855 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 0.9556 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9742 -0.2750 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 0.1324 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 1.3914 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -0.1370 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 0.4632 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 -0.6556 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 -0.0891 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 0.7855 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 1.9079 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 1.3406 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -3.1723 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.2817 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -3.7571 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.5574 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 1.5235 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 0.3423 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 2.8165 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 2.7726 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 2.6795 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 1.1988 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 1.5611 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 0.6528 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -0.8556 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 -0.9101 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -0.7628 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 0.7244 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 1.7920 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 2.1896 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -0.6788 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -0.8601 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 1.0800 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -1.2945 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -1.2732 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -0.9059 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 0.5084 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 0.1752 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 1.2045 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 2.5199 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 2.5520 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 2.1633 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 0.7420 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -3.6898 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.8983 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -3.8329 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 1 1 0 6 5 1 0 6 4 1 0 7 1 2 0 6 8 1 1 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 9 1 0 15 6 1 0 16 8 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 17 1 0 23 2 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 23 1 0 55 23 1 0 56 23 1 0 M END > (1136) BDX_3L5F_A_1 > (1136) -617545.5163335762 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.8041 1.8287 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 0.4412 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 1.2039 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3959 0.5083 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 -1.5893 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 -1.7028 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -2.1022 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -1.2799 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.0279 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 0.5389 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -0.3307 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 0.2137 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 1.5394 -0.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 1.7387 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 0.6042 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -0.3883 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7823 -1.7618 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.9153 0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.7086 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 1.6984 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 -0.6732 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -0.5472 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1671 0.3544 0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 -0.7384 -1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -0.9319 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.8171 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 2.1550 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 1.3889 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 1.1026 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 0.3685 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -2.5084 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -1.8161 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -2.4292 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 -3.1513 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 1.6005 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0889 2.6752 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2898 0.4952 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7901 -2.4265 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 -2.1709 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7856 -1.7446 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 1.8855 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 2.5893 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -1.6701 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -1.4213 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 -0.7502 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.5813 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 2 0 17 16 1 0 18 9 1 0 19 18 1 0 19 1 2 0 20 2 2 0 20 1 1 0 21 2 1 0 22 21 2 0 22 19 1 0 23 2 1 0 23 3 1 0 24 5 1 0 24 4 1 0 25 23 1 0 25 5 1 0 26 1 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 10 1 0 36 14 1 0 37 15 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 22 1 0 45 25 1 0 46 25 1 0 M END > (1137) BGE_6EMH_A_504 > (1137) -681723.4787061079 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.1889 0.8753 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 1.9886 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -0.6078 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 0.7753 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 1.3201 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 0.5050 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.8836 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -1.4383 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 1.0870 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 1.9246 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.7270 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -0.4710 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 -0.3931 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 0.5340 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.7056 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 -1.8524 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -1.2825 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 0.4605 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 0.9986 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 2.9890 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 1.4057 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 2.3940 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -1.5053 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -2.5072 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 2.1953 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -1.2822 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 6 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 1 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 15 1 0 17 3 1 0 18 9 2 0 19 1 1 0 20 2 1 0 21 4 1 0 22 5 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 13 1 0 M END > (1138) BGK_6END_A_707 > (1138) -727238.5701223789 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -8.0585 -1.6544 -0.3572 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7588 -1.4917 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5484 0.3816 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5240 -0.5204 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 0.3476 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -0.4729 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 0.0542 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 1.4293 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 2.2832 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 1.7498 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -0.5385 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 0.4986 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 -0.2117 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.6980 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 0.4545 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -0.6820 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -0.4441 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 0.6901 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 0.8312 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 -0.1381 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -1.2731 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -1.4274 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 0.0761 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 -1.0771 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6870 1.3645 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 0.2020 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -1.7962 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 -2.2754 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7557 1.3432 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5108 -0.4179 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -1.5477 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 3.3444 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 2.3967 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -1.5932 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 1.3599 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 1.4564 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 1.7199 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -2.0586 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -2.3164 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8346 -1.1969 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 -2.0116 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -0.8667 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7626 1.5256 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 2.2317 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3284 1.2908 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9222 0.3347 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 -0.6976 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 1.0511 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 4 1 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 10 5 1 0 11 7 1 0 12 11 2 0 13 3 2 0 13 2 1 0 13 5 1 0 14 12 1 0 14 8 2 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 1 0 25 23 1 0 26 23 1 0 27 16 2 0 28 2 1 0 29 3 1 0 30 4 1 0 31 6 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 15 1 0 36 18 1 0 37 19 1 0 38 21 1 0 39 22 1 0 40 24 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 25 1 0 45 25 1 0 46 26 1 0 47 26 1 0 48 26 1 0 M END > (1139) BH9_4BHN_B_1 > (1139) -729603.9013136311 $$$$ RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 1.2646 -1.9250 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -2.5724 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -3.7829 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -1.6187 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -2.0861 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 -1.2175 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 0.1804 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 1.1029 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 2.4494 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 2.9343 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 2.0654 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 0.6766 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -0.2583 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 0.2558 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -0.5804 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 0.1243 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -0.4783 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 0.2013 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 1.4875 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 2.0962 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.4225 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -2.5610 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -3.1552 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 -1.5772 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 0.7255 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 3.1472 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 3.9989 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 2.4305 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.4713 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -0.2729 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 2.0144 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 3.0989 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 1.8932 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 7 1 0 13 12 2 0 13 4 1 0 14 13 1 0 15 14 1 0 15 1 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 5 1 0 24 6 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 17 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 M END > (1140) BHF_2HI4_A_800 > (1140) -553671.5220698403 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.2578 -0.0833 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 1.1727 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 1.3152 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 0.2145 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -1.0387 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -1.1886 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -0.3131 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -1.3768 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 0.7624 0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 0.5382 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 2.0327 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 2.2894 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 0.3341 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -1.8991 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -2.1574 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 1.5801 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -0.4014 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 2 1 0 12 3 1 0 13 4 1 0 14 5 1 0 15 6 1 0 16 9 1 0 17 10 1 0 M END > (1141) BHO_2ATJ_B_353 > (1141) -298976.12031427625 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.8452 -1.1250 -0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.0674 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 -0.2076 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.1845 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 1.4552 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 2.6092 0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.2789 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -0.9529 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 0.4074 0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -0.6755 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6453 -1.9963 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -2.0687 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -0.5354 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6617 -0.3380 1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 0.6058 -0.3944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4668 0.4195 -1.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 0.7079 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 0.5757 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -1.1161 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.9871 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 1.3349 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.6676 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -2.0371 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -2.8393 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 -2.9485 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -1.4737 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 0.2559 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.5529 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -0.3192 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 1.5529 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 0.8356 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 -0.2035 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 8 1 0 13 10 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 10 22 1 6 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 1 27 14 1 0 15 28 1 6 29 16 1 0 30 17 1 0 31 17 1 0 32 17 1 0 M END > (1142) BHS_1DMI_B_2610 > (1142) -534671.6113478238 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -4.3808 -1.0122 0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 0.2248 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 0.5038 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 -0.5476 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -1.8399 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 -2.0130 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 1.3254 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 0.8501 0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.4818 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 0.7436 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -0.6453 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 -1.2718 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -0.5210 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 0.8680 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 1.4865 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 -1.2151 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -0.6777 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 -1.0024 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 -0.5503 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0533 0.2264 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 0.5383 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 0.0878 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 2.5905 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 1.5236 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9236 -0.3646 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 -2.6869 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -2.9974 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.7139 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 2.1549 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -0.1094 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -1.2468 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.3468 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.4541 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 2.5629 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 -1.6097 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -0.8029 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0132 0.5826 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 1.1330 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 0.3186 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 9 2 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 22 1 0 M END > (1143) BI5_1ZYJ_A_362 > (1143) -623938.8951913492 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 2.3920 2.5058 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 1.5432 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.1964 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -0.0309 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -1.2877 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -1.5329 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -2.3398 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.8781 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -2.1462 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 1.6961 -0.2160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4582 0.4092 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.7661 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 1.9780 -1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 2.7074 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 2.1624 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 0.7211 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.1591 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -1.5323 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -2.3854 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -1.8954 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -0.5352 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 0.3301 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 0.8150 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -1.8962 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -0.6211 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -2.2899 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -3.3277 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -2.9665 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 2.7234 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 3.7210 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 2.6851 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 2.5699 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 2.3823 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -1.9116 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -3.4454 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 -2.5660 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 -0.1384 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 1.3827 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 3 2 0 9 8 1 0 9 7 2 0 10 2 1 0 11 10 1 0 12 11 2 0 12 8 1 0 10 13 1 6 14 10 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 4 1 0 24 6 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 9 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 15 1 0 33 15 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 22 1 0 M END > (1144) BIT_1YV3_A_800 > (1144) -600010.5162206702 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 -4.5913 2.0226 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -1.9408 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -0.7261 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -0.3685 0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.5324 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 2.5487 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 -0.9740 -1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -2.4182 0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -2.4651 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 1.4615 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -1.1349 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 0.6570 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 1.7183 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -0.5296 1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 0.2357 -0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8103 0.7786 0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1398 1.6723 -0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2980 1.1817 -0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0739 0.3173 -1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0608 0.6122 0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1332 0.1408 0.5697 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -1.7107 -0.0521 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.9954 1.3008 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -2.2732 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -1.5789 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.1296 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 0.5752 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 2.8730 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 2.2362 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 1.1336 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -1.5079 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -1.1710 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.5993 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.1209 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 1.8817 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 2.5005 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -0.1473 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 1.5794 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 2.6528 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 0.9966 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 0.8001 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 1.0415 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 11 2 1 0 15 10 1 0 15 3 1 0 16 12 1 0 16 4 1 0 17 13 1 0 17 5 1 0 18 16 1 0 18 6 1 0 19 18 1 0 19 11 1 0 20 17 1 0 20 15 1 0 20 14 1 0 21 19 1 0 21 13 1 6 21 12 1 0 22 14 1 0 22 9 1 0 22 8 2 0 22 7 2 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 13 1 0 15 37 1 6 16 38 1 1 17 39 1 6 18 40 1 6 19 41 1 6 20 42 1 1 M CHG 2 9 -1 21 1 M END > (1145) BJ1_3L4T_A_1001 > (1145) -1218981.9036040443 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 2.8880 -1.6170 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -0.9597 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6543 0.5297 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -1.6079 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -0.9425 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -1.2504 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.0285 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -0.6005 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 0.6807 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.3690 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 1.0031 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 2.6143 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 1.2249 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -1.2668 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -1.4019 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -1.0749 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -1.5203 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -2.6662 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -2.0061 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 0.2788 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.8495 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 1.4346 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 0.8790 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 2.9646 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.1338 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 2.7703 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 2 0 10 9 1 0 10 8 2 0 11 3 2 0 13 12 1 0 13 3 1 0 14 1 1 0 15 1 1 0 2 16 1 6 17 4 1 0 18 4 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (1146) BJQ_5N3I_A_404 > (1146) -373059.25291357696 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.4177 2.5365 -1.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 1.8992 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 0.8433 -1.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 0.3982 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 0.9751 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 2.1019 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 -0.8042 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.3098 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 2.8110 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -2.6090 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -2.7776 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 1.5589 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 1.4185 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -1.5031 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.6185 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -1.8363 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.2550 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -0.7927 1.4757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 0.3394 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 0.1590 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -0.5144 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 -0.6709 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -1.5691 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 -0.6536 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 2.3028 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 -1.4917 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 -0.0761 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -0.2832 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -2.8447 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 -1.5945 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -3.0235 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 2.4105 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 3.5254 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -3.3614 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -3.6638 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 2.4201 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 2.1751 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -1.3676 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 0.7214 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -1.9876 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.6253 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 1.1401 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -2.2710 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 9 6 1 0 11 10 2 0 13 12 1 0 14 10 1 0 15 12 2 0 16 11 1 0 19 17 1 0 19 13 2 0 20 18 2 0 20 17 1 0 20 5 1 0 21 15 1 0 21 14 2 0 22 21 1 0 22 19 1 0 22 16 2 0 23 8 1 0 23 7 1 0 24 23 1 0 24 18 1 0 24 4 1 0 25 2 1 0 26 7 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 16 1 0 41 17 1 0 42 17 1 0 43 23 1 0 M END > (1147) BK1_3I7B_A_701 > (1147) -633765.4812127464 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.9770 3.1699 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 2.6659 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 1.4060 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 0.5686 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 0.9660 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 2.3454 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -1.3935 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -3.0855 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -1.2507 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 2.9018 0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 -0.3518 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5801 0.7710 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -1.6382 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 -1.2179 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 1.0109 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -1.8805 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 0.3632 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 -1.2687 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -0.4939 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -0.2629 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -1.0002 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 0.1376 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -0.7776 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.6334 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 3.3874 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -2.0116 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 -0.3484 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 -1.6438 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -3.7405 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.3441 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.2389 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.2055 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -1.8647 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -1.4004 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 2.3187 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 3.8719 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1152 -0.5256 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2888 1.4438 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.3099 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 -2.0849 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 1.8742 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.7552 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 1.2068 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 6 1 0 12 11 2 0 14 11 1 0 15 12 1 0 16 13 2 0 19 17 2 0 19 13 1 0 20 19 1 0 20 18 2 0 20 5 1 0 21 16 1 0 21 14 2 0 22 21 1 0 22 17 1 0 22 15 2 0 23 18 1 0 23 4 1 0 24 23 1 0 24 9 1 0 24 8 1 0 24 7 1 0 25 2 1 0 26 7 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 17 1 0 M END > (1148) BK2_3I7C_A_701 > (1148) -633767.2254529663 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 3.0804 -2.8488 0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -2.2453 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -0.9653 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -0.2286 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -0.7396 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -2.1227 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 0.9403 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 1.7700 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 2.0436 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -2.7776 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -1.2104 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 1.6239 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -1.3231 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.7382 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 0.8528 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -0.4430 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 1.4910 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -0.1205 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -0.1114 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 0.5138 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.4177 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 0.7558 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.3488 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 2.0724 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 1.1079 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -2.8917 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 0.9910 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 1.9006 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3328 0.7300 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 0.7836 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 1.7913 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 2.5089 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 2.2595 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 1.0584 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 2.7856 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -2.2595 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -3.7343 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 -1.9465 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 2.3754 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -2.1644 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 2.5894 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 1.7050 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2650 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 3.0434 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 6 1 0 13 11 2 0 14 12 2 0 18 7 1 0 19 18 1 0 19 15 2 0 19 11 1 0 20 16 2 0 20 12 1 0 21 20 1 0 21 17 2 0 21 5 1 0 22 15 1 0 22 14 1 0 23 22 2 0 23 16 1 0 23 13 1 0 24 9 1 0 24 8 1 0 25 24 1 0 25 17 1 0 25 4 1 0 26 2 1 0 27 7 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 24 1 0 M END > (1149) BK4_3T3V_A_701 > (1149) -680993.30301633 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 3.5176 -2.7891 -0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -2.1277 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -0.8346 0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -0.1502 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.7246 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -2.1155 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 1.7498 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 2.1874 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 1.9606 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -2.8284 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 -1.4736 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 1.4860 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -1.5247 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 1.5357 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 0.5638 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.5561 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0482 0.5210 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 1.5048 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 -0.5124 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 -0.4195 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.4217 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 0.3946 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 0.5304 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -0.5282 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 2.1991 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 1.1825 0.1402 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -2.7332 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 2.4926 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6095 1.4682 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 2.1869 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 2.3562 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 2.9684 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 1.2231 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 0.9943 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 2.7374 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 1.9704 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -2.3545 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -3.7873 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -2.2288 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 2.2552 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -2.3328 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 2.3522 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 1.3841 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 -1.3430 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6369 0.7914 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0359 0.0768 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 3.1469 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 6 1 0 13 11 2 0 14 12 2 0 17 7 1 0 19 17 1 0 20 19 1 0 20 15 2 0 20 11 1 0 21 16 2 0 21 12 1 0 22 21 1 0 22 18 2 0 22 5 1 0 23 15 1 0 23 14 1 0 24 23 2 0 24 16 1 0 24 13 1 0 25 9 1 0 25 8 1 0 26 25 1 0 26 18 1 0 26 4 1 0 27 2 1 0 28 7 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 17 1 0 47 25 1 0 M END > (1150) BK5_3SXF_A_701 > (1150) -705681.7671425106 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 3.5144 -2.7892 -0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -2.1292 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -0.8366 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -0.1511 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.7242 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -2.1147 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 1.7493 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 2.1879 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 1.9537 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -2.8262 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -1.4718 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 1.4878 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -1.5219 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 1.5372 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 0.5642 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -0.5536 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0469 0.5163 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 1.5050 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2868 -0.5130 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 -0.4190 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 0.4238 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 0.3957 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 0.5319 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -0.5258 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 2.1968 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 1.1814 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -2.7354 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 2.4883 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6179 1.4716 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 2.1896 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 1.2234 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 2.3599 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 2.9679 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 1.9615 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 0.9872 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 2.7295 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -2.3512 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -3.7849 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -2.2268 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 2.2570 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -2.3292 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 2.3533 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 1.3837 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -1.3400 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 0.7824 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0332 0.0696 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 3.1449 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 10 6 1 0 13 11 2 0 14 12 2 0 17 7 1 0 19 17 1 0 20 19 1 0 20 15 2 0 20 11 1 0 21 16 2 0 21 12 1 0 22 21 1 0 22 18 2 0 22 5 1 0 23 15 1 0 23 14 1 0 24 23 2 0 24 16 1 0 24 13 1 0 25 9 1 0 25 8 1 0 26 25 1 0 26 18 1 0 26 4 1 0 27 2 1 0 28 7 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 17 1 0 47 25 1 0 M END > (1151) BK5_3UQF_B_1 > (1151) -705682.1206655231 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 0.4376 -3.8770 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 0.8607 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -0.5908 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -0.5799 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5466 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 0.0710 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -3.0283 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -3.6325 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 3.1482 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -5.0336 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 0.8190 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 2.1606 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 2.8877 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 2.3065 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 2.2434 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 0.9620 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 0.2040 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -1.1108 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -1.1120 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.9038 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -1.2500 0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -1.6320 0.8804 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 0.1337 -0.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 1.7496 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 1.9876 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -3.7000 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -3.6233 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 0.9647 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.1709 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -1.2252 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -0.9652 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 -3.1424 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -3.5194 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -3.3052 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 3.9933 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 3.5164 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 2.5979 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -5.6537 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -5.5764 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 2.6603 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 3.9293 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 2.8707 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.9343 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 -1.9128 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 2.4885 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 2.4441 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 0.3960 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 8 7 1 0 8 1 1 0 10 8 1 0 10 1 1 0 11 6 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 9 1 0 16 14 1 0 17 16 2 0 17 11 1 0 18 17 1 0 19 18 2 0 20 5 1 0 21 6 2 0 22 21 1 0 22 7 1 0 22 4 1 0 23 19 1 0 23 16 1 0 24 20 1 0 24 15 1 0 24 2 1 0 25 15 2 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 18 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 23 1 0 M END > (1152) BKD_6ALC_B_1201 > (1152) -671650.9825269326 $$$$ RDKit 3D 62 67 0 0 0 0 0 0 0 0999 V2000 -6.8207 1.0363 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -3.2014 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -2.5003 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -1.0748 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -0.5880 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 0.7885 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 -0.0206 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 0.9655 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -3.2881 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7978 0.5018 -2.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.3949 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 1.7781 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 2.9269 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -3.7224 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 3.8306 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 3.5827 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 2.4317 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 1.5387 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.4660 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 0.9876 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 2.1212 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 0.5816 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 1.1848 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 -0.5311 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3887 -1.4865 -2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -1.4551 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 1.0972 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -0.0308 -0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.1902 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 0.5005 -0.8236 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 -0.5341 -1.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -2.8367 1.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 1.4104 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -4.8273 0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4797 1.7938 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3267 0.0573 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 -4.2847 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -2.9098 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -2.6067 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -2.9709 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -1.0362 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 0.6568 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 1.9461 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -4.1349 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -2.4578 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 -2.9950 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 -0.4939 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 0.8773 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -0.3306 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 1.3648 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 3.1225 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 4.7217 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 4.2609 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -0.1743 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 2.7773 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 2.0728 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -1.2827 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -2.4851 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 -1.5131 -3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4252 -1.1777 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -1.3083 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -1.1998 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 8 1 1 0 8 7 1 0 11 10 1 0 11 7 1 0 12 6 1 0 13 12 2 0 14 9 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 12 1 0 19 18 1 0 21 20 2 0 21 17 1 0 22 20 1 0 23 22 1 0 24 22 2 0 26 5 1 0 27 6 2 0 28 27 1 0 28 7 1 0 28 4 1 0 29 20 1 0 29 19 2 0 30 23 2 0 31 24 1 0 31 30 1 0 31 25 1 0 32 26 1 0 32 14 1 0 32 2 1 0 33 10 1 0 33 1 1 0 34 14 2 0 35 1 1 0 36 1 1 0 37 2 1 0 38 2 1 0 39 3 1 0 40 3 1 0 41 7 1 0 42 8 1 0 43 8 1 0 44 9 1 0 45 9 1 0 46 9 1 0 47 10 1 0 48 10 1 0 49 11 1 0 50 11 1 0 51 13 1 0 52 15 1 0 53 16 1 0 54 19 1 0 55 21 1 0 56 23 1 0 57 24 1 0 58 25 1 0 59 25 1 0 60 25 1 0 61 26 1 0 62 26 1 0 M END > (1153) BKJ_6ALB_A_1405 > (1153) -933499.172973441 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 -2.5211 1.4316 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.3440 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.7456 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -0.9508 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -0.3468 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 -2.0484 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.4436 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -0.4534 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 0.9222 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 1.3503 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.7068 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 1.7622 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 1.0498 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 2.2745 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -0.0688 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.7266 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.7248 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -2.5907 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -0.9213 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -2.2561 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -0.3117 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.8274 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 2.7594 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 1.3136 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 1.5788 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 11 1 0 24 11 1 0 25 11 1 0 M END > (1154) BKN_6EOI_B_303 > (1154) -338437.6854128459 $$$$ RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -2.9607 -1.3947 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -0.0394 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 0.7707 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.5751 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -0.1919 1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 1.4562 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 1.1433 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -0.2958 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -0.8041 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -1.0160 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -1.9721 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -1.2661 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -1.9382 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -0.1659 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 0.5306 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 2.5012 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 1.2486 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.2987 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 1.7963 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 -0.3972 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -1.2097 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -1.9607 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 10 1 0 21 10 1 0 22 10 1 0 M END > (1155) BKQ_6EOH_B_302 > (1155) -313751.223901269 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 2.6275 2.1136 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 1.2061 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 1.5039 -0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7465 1.7049 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 2.6456 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.2429 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 0.7860 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 0.0303 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -1.3483 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -2.0777 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -1.4565 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 -0.0904 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 0.6518 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 0.3268 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.8945 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -1.1557 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -0.1828 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -2.4821 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -2.8467 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -1.9033 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.5754 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 0.4075 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 2.3840 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 3.6149 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 2.6629 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 2.6456 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 2.5758 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -1.8295 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -3.1438 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 -2.0306 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 0.4074 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 1.7120 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -3.2041 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -3.8743 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 -2.2048 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 0.8058 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -0.0633 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 1.2564 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 7 1 0 14 3 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 2 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 21 1 0 23 4 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 22 1 0 37 22 1 0 38 22 1 0 M END > (1156) BL4_3BZ7_A_800 > (1156) -600009.5523498905 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 2.3584 0.4602 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 1.7751 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 1.8263 -0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6519 2.7979 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 2.1604 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 0.3088 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -2.0493 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -0.6746 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 0.4968 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -0.2140 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 0.1889 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -0.7404 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -1.5670 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 2.7870 0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 2.0803 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 0.7312 0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -2.4849 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -2.0803 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -0.6456 -0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -1.9140 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -3.3804 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -0.9225 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 3.8091 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 2.8149 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 2.5193 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 2.3561 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.1889 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 1.2231 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1138 -0.4102 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -1.8799 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 2.8556 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -3.5283 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 -2.8011 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -2.7706 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -3.3447 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -3.6426 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -4.1591 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -1.0265 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 1 1 0 8 1 2 0 9 3 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 2 2 0 3 15 1 6 16 10 1 0 16 9 1 0 16 5 1 0 17 13 2 0 18 17 1 0 18 12 2 0 19 9 2 0 19 8 1 0 20 8 1 0 20 7 2 0 21 7 1 0 22 7 1 0 22 6 2 0 23 4 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 17 1 0 33 18 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 21 1 0 38 22 1 0 M END > (1157) BL6_3BZ8_A_800 > (1157) -600011.3477532167 $$$$ RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 2.8799 2.1786 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.2762 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 1.5547 -0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9450 1.8077 -1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.6516 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 2.2287 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 0.7747 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -0.0056 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 -1.3867 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -2.1390 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -1.5385 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 -0.1698 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 0.5951 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 0.3464 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -0.8708 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -1.1076 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.1136 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -2.4220 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -2.7421 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -1.7669 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -0.4646 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 2.4951 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 3.6428 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 2.6267 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 2.6552 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 2.5211 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -1.8522 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -3.2068 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 -2.1305 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 0.3121 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.6570 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -3.1748 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -3.7626 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 -2.0298 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 0.3161 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 7 1 0 14 3 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 2 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 18 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M END > (1158) BL7_3BZ9_A_800 > (1158) -575322.6360637743 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 0.1067 -1.9177 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7179 -2.4141 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.8540 -0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6304 -0.4641 0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 0.2619 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 0.7448 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 0.4176 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 0.2991 -1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9456 1.3304 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 0.8579 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5979 1.9021 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -0.2757 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7236 0.1842 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 1.0294 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -1.3771 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -2.7234 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -3.0486 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -1.2718 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 -0.7688 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 0.9326 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 0.9971 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -0.5583 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -0.1187 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 1.2562 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 1.2392 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 2.3641 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -0.5923 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -0.6894 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 0.6731 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 1.6972 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 3 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 12 1 0 15 1 1 0 1 16 1 1 17 2 1 0 3 18 1 6 19 4 1 0 20 7 1 0 21 7 1 0 22 7 1 0 8 23 1 6 24 9 1 0 10 25 1 1 26 11 1 0 12 27 1 6 28 13 1 0 29 13 1 0 30 14 1 0 M END > (1159) BM3_2YHW_A_1718 > (1159) -514907.2011002952 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.1069 1.9181 -0.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7183 2.4151 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 0.8549 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6303 0.4642 0.6306 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.2629 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.7463 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.4185 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -0.2978 -1.2327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9454 -1.3283 -1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.8577 -0.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5975 -1.9015 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.2754 0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7227 -0.1854 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -1.0313 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.3768 0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.7237 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 3.0491 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 1.2733 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 0.7694 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -1.0092 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.5573 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -0.9206 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 0.1209 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -1.2556 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -1.2398 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -2.3626 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.5924 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 0.6878 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -0.6740 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -1.6983 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 3 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 12 1 0 15 1 1 0 1 16 1 1 17 2 1 0 3 18 1 6 19 4 1 0 20 7 1 0 21 7 1 0 22 7 1 0 8 23 1 6 24 9 1 0 10 25 1 1 26 11 1 0 12 27 1 6 28 13 1 0 29 13 1 0 30 14 1 0 M END > (1160) BM3_4M7F_B_502 > (1160) -514903.76925298973 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.7399 1.8863 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 2.4549 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -0.2561 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -2.6696 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -5.5326 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 0.1402 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 4.2725 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 3.4265 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 2.8335 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 2.5019 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 1.2494 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 0.2665 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -1.3491 -0.5422 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.7450 -1.8513 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -1.4907 -1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -1.9905 -0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 0.9634 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 1.5088 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 2.0650 -0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 0.7653 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -1.5484 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -3.7413 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -5.0122 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -2.6954 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 0.7551 -0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 2.0139 -0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 2.8073 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 3.1336 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -4.8704 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -5.5898 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -6.5231 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -0.5831 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 4.6054 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 4.5404 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 4.7649 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 4.3977 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 2.7481 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 2.1582 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 3.8502 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 0.4380 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -2.2986 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.9807 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -2.5715 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 0.0258 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -1.6725 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -5.6660 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -4.9157 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 3.8557 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 2 0 10 9 1 0 10 8 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 13 2 0 17 11 2 0 17 1 1 0 18 6 1 0 18 2 2 0 18 1 1 0 19 2 1 0 20 19 1 0 20 3 1 0 21 4 1 0 21 3 1 0 22 4 1 0 23 5 1 0 23 22 1 0 24 4 2 0 25 20 2 0 26 25 1 0 27 26 2 0 27 19 1 0 27 7 1 0 28 8 1 0 28 1 2 0 29 5 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 9 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 17 1 0 45 21 1 0 46 23 1 0 47 23 1 0 48 28 1 0 M END > (1161) BMF_5IGK_A_202 > (1161) -1059490.4589423253 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 0.7371 -1.8881 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -2.4532 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 0.2590 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 2.6720 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 5.5313 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 -0.1395 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -4.2667 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 -3.4303 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 -2.8398 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -2.5067 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -1.2536 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -0.2712 -0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 1.3454 -0.5391 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7444 1.8432 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 1.4913 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 1.9864 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -0.9663 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -1.5086 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -2.0612 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.7607 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 1.5523 0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 3.7458 0.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 5.0153 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.6950 0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 -0.7483 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 -2.0064 -0.4605 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -2.8016 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -3.1360 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 6.5218 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 4.8673 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 5.5871 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 0.5824 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -4.5985 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -4.5351 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -4.7596 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -4.4020 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -3.8575 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -2.7526 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -2.1666 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -0.4429 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 0.9708 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 2.5618 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 2.2918 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -0.0282 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 1.6786 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 5.6720 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 4.9183 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -3.8572 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 2 0 10 9 1 0 10 8 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 13 2 0 17 11 2 0 17 1 1 0 18 6 1 0 18 2 2 0 18 1 1 0 19 2 1 0 20 19 1 0 20 3 1 0 21 4 1 0 21 3 1 0 22 4 1 0 23 22 1 0 23 5 1 0 24 4 2 0 25 20 2 0 26 25 1 0 27 26 2 0 27 19 1 0 27 7 1 0 28 8 1 0 28 1 2 0 29 5 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 9 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 17 1 0 45 21 1 0 46 23 1 0 47 23 1 0 48 28 1 0 M END > (1162) BMF_5IGL_A_1701 > (1162) -1059488.9429002018 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -0.7353 1.8895 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 2.4524 -0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -0.2607 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -2.6733 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -5.5314 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 0.1394 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 4.2630 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 3.4328 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 2.8434 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 2.5095 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 1.2559 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 0.2734 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -1.3430 -0.5395 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.7439 -1.8419 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -1.9838 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.4882 -1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.9679 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 1.5088 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 2.0589 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 0.7579 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -1.5546 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -3.7484 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -5.0168 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -2.6944 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 0.7440 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 2.0016 -0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 2.7979 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 3.1378 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -5.5891 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -6.5209 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -4.8655 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -0.5816 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 4.5322 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 4.7567 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 4.5932 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 4.4048 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 2.1694 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 3.8606 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 2.7580 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 0.4460 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -2.2948 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 -0.9690 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -2.5569 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.0296 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -1.6823 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -5.6751 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -4.9184 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 3.8588 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 2 0 10 9 1 0 10 8 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 13 2 0 17 11 2 0 17 1 1 0 18 6 1 0 18 2 2 0 18 1 1 0 19 2 1 0 20 19 1 0 20 3 1 0 21 4 1 0 21 3 1 0 22 4 1 0 23 5 1 0 23 22 1 0 24 4 2 0 25 20 2 0 26 25 1 0 27 26 2 0 27 19 1 0 27 7 1 0 28 8 1 0 28 1 2 0 29 5 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 9 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 17 1 0 45 21 1 0 46 23 1 0 47 23 1 0 48 28 1 0 M END > (1163) BMF_5TCK_B_801 > (1163) -1059492.3596343477 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 0.7391 1.8866 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 2.4543 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -0.2568 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -2.6702 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -5.5320 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 0.1399 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 4.2708 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 3.4274 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 2.8357 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 2.5033 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 1.2506 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 0.2678 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.3482 0.5412 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7454 -1.8489 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.9894 0.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -1.4912 1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.9640 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 1.5086 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 2.0639 0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 0.7641 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.5494 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -3.7427 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -5.0131 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -2.6950 -0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 0.7534 0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 2.0120 0.4632 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 2.8058 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.1340 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -6.5226 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 -4.8693 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -5.5887 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -0.5830 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 4.7639 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 4.6032 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 4.5384 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 4.3987 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 2.1616 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 3.8530 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 2.7492 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.4391 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -2.5675 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -2.2979 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -0.9774 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 0.0262 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -1.6740 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -5.6679 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -4.9161 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 3.8556 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 2 0 10 9 1 0 10 8 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 13 2 0 17 11 2 0 17 1 1 0 18 6 1 0 18 2 2 0 18 1 1 0 19 2 1 0 20 19 1 0 20 3 1 0 21 4 1 0 21 3 1 0 22 4 1 0 23 5 1 0 23 22 1 0 24 4 2 0 25 20 2 0 26 25 1 0 27 26 2 0 27 19 1 0 27 7 1 0 28 8 1 0 28 1 2 0 29 5 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 9 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 17 1 0 45 21 1 0 46 23 1 0 47 23 1 0 48 28 1 0 M END > (1164) BMF_5U9N_A_501 > (1164) -1059491.7895581087 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 1.0477 -1.2907 1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -1.7676 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.2539 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -0.0522 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.4955 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.8910 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.7020 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -3.0433 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -3.2276 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -2.3955 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -0.8972 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.5701 0.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9441 0.7485 1.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5585 1.0927 1.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 2.0000 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 2.3574 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -0.3313 -0.3120 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 1.3912 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 1.9211 0.2652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2950 2.4470 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -0.2877 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.6906 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -0.2885 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 1.6381 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 1.3054 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 0.0246 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 2.1087 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 2.4727 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 1.4280 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -3.8620 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 -3.0619 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -2.9784 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -4.2810 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -2.7521 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -2.5520 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -0.3574 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -0.5578 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -1.3974 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 0.6890 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.4206 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 1.9460 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 1.4033 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 2.6675 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.3202 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 12 1 0 18 17 1 0 19 18 1 0 19 13 1 0 20 19 1 0 20 15 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 11 1 0 37 11 1 0 12 38 1 1 13 39 1 1 40 14 1 0 41 18 1 0 42 18 1 0 19 43 1 1 44 20 1 0 M END > (1165) BN7_5VCQ_D_201 > (1165) -804491.628944969 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.4455 -1.1167 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 1.1167 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 1.1147 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -1.1147 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -1.1147 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 1.1147 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 1.1167 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -1.1167 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 -1.9832 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 1.9831 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 1.9858 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.0001 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -1.9857 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -1.9858 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 1.9859 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 1.9833 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.9831 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 2 1 0 12 11 2 0 12 7 1 0 13 1 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 12 1 0 M END > (1166) BNL_3GZX_A_702 > (1166) -290929.92866603925 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.4823 -0.6040 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -1.6756 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -1.5052 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -0.2572 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 0.3254 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -0.8794 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -0.0247 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 1.2283 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 1.4015 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 -0.7115 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.5913 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -1.0560 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 0.7660 -0.8681 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -0.4305 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3373 0.9087 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 1.9440 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 1.0314 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.5197 1.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.6303 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -2.3038 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 0.4167 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 -1.7507 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 2.0262 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 2.3589 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 0.0079 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -1.7194 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 1.4560 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -0.3503 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 2.7748 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -1.3805 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -1.5276 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 6 5 2 0 7 4 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 1 1 0 11 1 1 0 12 7 2 0 12 6 1 0 13 11 2 0 13 4 1 0 14 10 1 0 15 14 1 0 16 15 1 0 17 15 2 0 18 14 1 0 19 2 1 0 20 3 1 0 21 5 1 0 22 6 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 11 1 0 14 28 1 6 29 16 1 0 30 18 1 0 31 18 1 0 M END > (1167) BP5_2PXH_A_308 > (1167) -513619.60606839904 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0143 -0.2107 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 0.8887 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 0.7635 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 1.8146 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -0.4729 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -0.6004 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -1.5646 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -1.4352 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -0.0696 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -1.0526 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.9201 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 0.1941 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 1.1762 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 1.0471 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 1.8466 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 2.6041 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.2642 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.5102 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -2.2922 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -1.9156 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -1.6883 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 0.2964 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 2.0455 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 1.8081 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 2 1 0 16 4 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 10 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (1168) BP7_4MMM_C_201 > (1168) -385401.9989992359 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.7833 -1.2241 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -1.6269 -0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -0.8384 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -1.3276 -1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 0.4708 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 1.6359 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 1.7838 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 0.6399 -1.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 2.5708 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 2.0503 0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 0.7809 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -0.0429 0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -2.1025 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 0.6500 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 1.6398 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -0.5005 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -0.8354 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.0257 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -2.3336 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -0.5944 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 -2.5608 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 2.6620 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.9009 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -0.2531 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 3.5742 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 2.5274 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 -1.8395 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -3.0861 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -1.0624 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 -0.7581 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 0.5611 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -0.2438 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 1.0368 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -0.2831 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -2.6253 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -2.9009 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -2.5666 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 2 0 10 9 1 0 11 10 1 0 11 5 2 0 12 11 1 0 12 1 2 0 13 1 1 0 14 8 1 0 15 14 2 0 17 16 1 0 18 17 1 0 19 17 1 0 20 17 1 0 20 14 1 0 21 2 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 10 1 0 27 13 1 0 28 13 1 0 29 16 1 0 30 16 1 0 31 16 1 0 32 18 1 0 33 18 1 0 34 18 1 0 35 19 1 0 36 19 1 0 37 19 1 0 M END > (1169) BPQ_3BLL_A_700 > (1169) -607245.7274225159 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.7860 1.7370 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 0.4545 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.5837 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -0.3408 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 0.9394 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 1.9739 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 0.2118 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -0.7912 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -1.0089 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -0.2312 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 0.7735 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 0.9950 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -1.3585 -0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -1.8756 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 2.5404 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 1.1035 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 2.9701 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -1.3787 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -1.7852 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -0.4030 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 1.3862 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.7719 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -2.1594 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -1.9143 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 4 1 0 14 3 1 0 15 1 1 0 16 5 1 0 17 6 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (1170) BPY_1KWC_B_401 > (1170) -385403.2427817649 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -5.0227 -1.5639 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -0.9502 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -1.2477 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -0.5986 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 0.0027 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 0.6469 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 0.3638 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 1.0458 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 1.9529 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 2.7694 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 1.9625 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 2.6893 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 3.6005 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -0.0834 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.8654 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -1.9260 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 -2.2487 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -3.2812 0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -1.5035 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -0.4445 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -2.1984 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -1.9928 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -0.8575 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 0.2277 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.3772 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 2.6414 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 1.3624 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 3.4219 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 2.1085 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 1.3936 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 2.7140 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.9612 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 3.2768 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 4.3475 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 4.1294 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.6598 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 -2.5129 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 -3.7114 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -1.7698 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.0897 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 13 10 1 0 14 8 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 1 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 15 1 0 37 16 1 0 38 18 1 0 39 19 1 0 40 20 1 0 M END > (1171) BPZ_2ZKC_A_999 > (1171) -532764.8439548305 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 1.0323 -0.0676 -0.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -0.5456 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 1.2621 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 0.7909 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 1.7794 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -1.0229 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 1.2028 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 0.3057 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.4418 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -1.0468 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -0.4037 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -1.5367 0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 0.6763 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 0.1152 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 1.1975 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.9277 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.7471 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 1.9208 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -1.7302 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 2.2409 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 0.6409 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -2.4770 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -1.9426 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -1.3164 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 1.4900 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 1.0854 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -0.8272 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 2 0 5 4 1 0 5 3 1 0 7 4 1 0 8 7 2 0 8 6 1 0 9 6 2 0 9 2 1 0 10 2 1 0 10 1 1 0 11 1 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 3 1 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 10 1 0 25 13 1 0 26 13 1 0 27 14 1 0 M END > (1172) BQ2_6EPN_S_1101 > (1172) -396986.9812362848 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 4.1367 0.6522 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 1.2835 -1.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4660 -0.1417 -1.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9251 -1.9749 2.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -0.9857 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 0.0763 1.3747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1116 1.3572 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 1.5160 -0.3364 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2846 0.6463 -0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 0.7215 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 1.7254 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 1.6896 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -0.3726 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -0.3541 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -1.3084 -1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -2.4223 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 2.2542 -1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -1.1382 -1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 -0.4072 0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9927 -1.7826 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 0.6230 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 1.3994 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -0.2383 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -2.3241 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -1.4372 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -0.5023 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 0.2553 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.5686 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 2.5268 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 2.4780 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -1.1829 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -2.1241 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.9934 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -3.0411 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 2.3578 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -0.8859 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 0.1243 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -2.2295 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 1 2 0 13 1 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 1 0 17 2 1 0 18 3 1 0 19 6 1 0 19 3 1 0 20 19 1 0 21 1 1 0 2 22 1 6 3 23 1 6 24 4 1 0 25 5 1 0 26 5 1 0 6 27 1 1 8 28 1 1 29 11 1 0 30 12 1 0 31 13 1 0 32 16 1 0 33 16 1 0 34 16 1 0 35 17 1 0 36 18 1 0 19 37 1 1 38 20 1 0 M END > (1173) BQY_6ARN_B_201 > (1173) -648492.4968913007 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -3.0500 -0.0972 -0.8985 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3423 1.1664 -0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2802 2.3797 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 1.0342 -1.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3392 0.6545 0.9202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3135 -0.4952 1.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7881 -1.1754 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4954 -0.1390 -0.9553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9964 1.6921 -0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0866 -1.2882 -0.8042 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9568 -0.0661 1.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5910 -1.3984 0.6454 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1718 0.1404 0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 -2.4222 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.4910 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 -0.4447 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 0.9799 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 2.1891 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -1.4157 2.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -1.7703 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 0.3835 -0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 0.6329 -2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 2.4232 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3228 0.0663 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.3790 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 2.5285 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 3.2707 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.7982 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.1631 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -0.0685 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -1.9575 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -0.6343 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 2.4047 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -1.1376 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -0.0963 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -1.6144 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -3.1669 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.4595 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 0.3792 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 2.0438 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -1.8227 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -2.0105 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -0.3295 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.2092 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 1.9454 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 4 1 0 9 5 1 0 9 4 1 0 10 1 1 0 12 11 1 0 12 10 1 0 13 11 1 0 13 5 1 0 14 12 1 0 15 10 1 0 16 1 1 0 17 11 1 0 17 2 1 0 18 3 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 4 1 0 23 9 1 0 1 24 1 6 2 25 1 6 26 3 1 0 27 3 1 0 4 28 1 6 5 29 1 1 6 30 1 1 7 31 1 1 8 32 1 6 9 33 1 6 10 34 1 6 11 35 1 1 12 36 1 1 37 14 1 0 38 15 1 0 39 16 1 0 40 18 1 0 41 19 1 0 42 20 1 0 43 21 1 0 44 22 1 0 45 23 1 0 M END > (1174) BQZ_6EQ8_A_716 > (1174) -815035.9213147418 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -7.9234 1.6399 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 1.8949 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7569 1.0109 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 1.3098 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 0.4907 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -0.1418 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -0.9659 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -0.6557 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -1.5935 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 -2.8136 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -1.0688 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.6184 0.1609 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -1.8592 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -3.1972 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -1.1951 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 0.0892 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 1.0342 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.8801 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -0.3614 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4545 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 0.6929 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6089 0.7134 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 -0.5122 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 1.9399 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 2.0325 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6093 2.4634 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6723 1.6208 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4047 0.6966 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 2.1948 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 0.7283 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 -0.4090 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -1.8682 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -3.7124 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -3.6016 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 1.9889 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -1.2507 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -1.4343 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3563 -0.2548 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 -1.0813 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 -1.1229 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 2.8247 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 3.0046 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 13 1 0 16 15 2 0 16 12 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 21 1 0 25 18 1 0 25 24 2 0 26 1 1 0 27 1 1 0 28 1 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 14 1 0 34 14 1 0 35 17 1 0 36 19 1 0 37 20 1 0 38 23 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 25 1 0 M END > (1175) BRK_2IZR_A_1335 > (1175) -931910.6739916195 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 3.4614 -0.7576 0.8809 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -1.8332 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 2.5594 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -1.5587 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 0.4055 1.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -0.9024 1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 1.1174 0.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -0.8003 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 1.3874 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.8871 0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1678 0.8374 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 0.1641 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -1.2188 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -1.8258 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -1.0488 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 0.3156 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 0.9147 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -2.5469 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.0103 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -1.2369 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.3251 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 2.4101 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 2.9934 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 2.1881 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 0.8699 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 0.7051 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 1.5321 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 0.2941 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 1.8629 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.8307 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -2.8985 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 0.8992 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 1.9858 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -2.8201 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -3.4346 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 -1.7045 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -2.8081 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -2.0013 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -1.6134 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -0.3540 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 2.9376 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 4.0350 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 2.6057 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 0.2538 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 8 5 1 0 8 2 1 0 8 1 2 0 9 5 2 0 9 3 1 0 10 9 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 4 1 0 16 15 1 0 17 16 2 0 17 12 1 0 18 4 1 0 19 18 1 0 19 6 1 0 20 6 1 0 21 7 2 0 21 6 1 0 22 7 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 21 1 0 26 7 1 0 10 27 1 6 28 11 1 0 29 11 1 0 30 13 1 0 31 14 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 20 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 25 1 0 M CHG 4 1 1 2 -1 3 -1 7 1 M END > (1176) BRL_5JI0_D_501 > (1176) -932616.3766073452 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.5030 0.4657 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8388 -2.1560 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 -1.9471 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -0.7341 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 2.4449 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.5377 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 0.2749 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -0.0312 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 0.9587 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 2.1639 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 0.5810 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.1950 -0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2876 0.6676 -0.9740 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1764 -0.5860 1.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7673 -0.3132 1.6252 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2811 0.9681 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -1.4724 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 -1.9628 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 -1.8709 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 0.0586 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 1.5983 -1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -1.2424 -0.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 1.4281 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -3.1138 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 -2.7398 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 -0.5341 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 3.4066 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 1.7664 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 2.9078 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 2.2861 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 -0.2951 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -0.5004 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -0.2089 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -2.3066 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -1.1413 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -1.5154 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -2.1367 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 -0.9134 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.4270 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 9 2 0 10 5 1 0 11 9 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 1 1 0 15 14 1 0 16 15 1 0 16 12 1 0 17 15 1 0 18 17 1 0 19 14 1 0 20 1 1 0 21 13 1 0 22 8 2 0 22 2 1 0 1 23 1 1 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 10 1 0 12 30 1 1 13 31 1 6 14 32 1 1 15 33 1 1 34 17 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 20 1 0 39 21 1 0 M END > (1177) BS7_6ARO_B_201 > (1177) -683139.5821187475 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.5904 0.2538 0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 1.4941 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 1.5195 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 2.5260 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -0.1185 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 0.7582 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 0.3115 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 -0.9994 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -1.8731 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -1.4387 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 0.4861 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -0.6675 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -1.6592 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -1.5138 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -0.3549 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 0.6381 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -0.4841 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 2.4536 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 1.7794 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 0.9989 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 -1.3395 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -2.8985 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -2.1233 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.7731 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -2.5471 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 -2.2912 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 -0.2239 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 1.5423 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 1 1 0 18 3 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 M END > (1178) BSU_5AI5_A_1551 > (1178) -431631.61080620793 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.3355 1.5204 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 1.4954 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 0.2555 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 2.5272 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 0.4864 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -0.6682 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -1.6611 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 -1.5156 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -0.3553 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 0.6385 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -0.1176 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 0.7589 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 0.3110 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -1.0008 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -1.8742 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -1.4386 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 2.4545 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -0.4820 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -0.7743 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 -2.5498 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 -2.2939 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -0.2244 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 1.5436 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 1.7806 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 0.9982 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -1.3417 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -2.9002 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.1230 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 1 1 0 18 3 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 M END > (1179) BSU_5CW2_A_401 > (1179) -431631.62773991725 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7311 0.6236 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 1.0855 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -1.4120 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -1.8644 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -2.4653 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -0.3002 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -0.4733 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 0.6847 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 1.8927 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.9203 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -0.2317 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 -1.5283 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 0.8493 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -0.4622 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.4079 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 2.0843 -0.0594 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 1.5159 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -1.8176 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -1.1106 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -2.3388 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -3.5060 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 2.8169 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 2.8597 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -1.7032 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -2.4943 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 7 6 2 0 7 4 1 0 8 7 1 0 8 1 1 0 9 8 2 0 10 9 1 0 11 3 1 0 11 2 2 0 12 6 1 0 12 5 1 0 13 10 2 0 13 6 1 0 14 11 1 0 14 1 2 0 15 3 1 0 16 2 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 15 1 0 M END > (1180) BU5_6EQ3_A_201 > (1180) -666912.2485283578 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -5.9286 -1.5059 -0.4222 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -0.7906 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 -0.1978 -1.8076 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -1.6711 -0.7451 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 0.0408 0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 0.8711 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 0.9564 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 1.8001 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 1.6401 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 2.4821 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 2.5625 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 3.4398 1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 3.4259 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 4.4388 0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 2.1850 0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 1.8651 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.7763 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 2.3231 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 0.9765 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.0946 -0.9796 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 0.5135 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -0.3528 0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -1.6729 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -1.9607 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 -3.2628 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 -4.2783 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -3.9817 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 -2.6825 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -2.3699 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -1.6398 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -3.6298 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.5072 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 0.3946 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 1.8834 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 1.5648 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 3.0865 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 4.2796 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 1.3849 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 3.8187 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 3.0124 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 0.5613 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 -1.1557 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -3.4758 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -5.3038 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 -4.7966 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 -2.2287 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -1.5076 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -0.6638 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -3.3383 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -4.2853 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -4.1774 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -1.2544 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -2.0562 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.5873 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 12 1 0 38 15 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 24 1 0 43 25 1 0 44 26 1 0 45 27 1 0 46 30 1 0 47 30 1 0 48 30 1 0 49 31 1 0 50 31 1 0 51 31 1 0 52 32 1 0 53 32 1 0 54 32 1 0 M END > (1181) BUR_4XNV_A_1101 > (1181) -991642.6211695685 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -3.5946 -1.8337 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -2.7304 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -2.3919 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -1.1639 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -0.2721 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -0.5939 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 0.9956 0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 1.9866 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 1.6935 -1.0126 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 2.9729 -0.0606 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 2.5576 0.8878 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -0.8190 -1.4156 S 0 0 0 0 0 6 0 0 0 0 0 0 0.1331 0.6550 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -1.3022 -2.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -1.4781 -0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 -1.9869 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -2.1572 1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -2.3392 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -1.3062 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 0.1685 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 0.3495 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 1.7761 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 2.1413 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 2.1556 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 0.7421 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -2.0942 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 -3.6926 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -3.0605 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 0.1202 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -2.4516 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -3.2955 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -1.5717 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -1.3991 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 0.7292 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -0.3162 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 0.0849 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 1.8466 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 2.4824 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 1.3966 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 3.0427 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 2.5198 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 2.8337 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 0.7461 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 0.1164 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 4 1 0 13 12 2 0 14 12 2 0 15 12 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 6 1 0 30 18 1 0 31 18 1 0 32 19 1 0 33 19 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 25 1 0 M CHG 2 17 -1 23 1 M END > (1182) BV5_4BVC_A_1082 > (1182) -1061761.1301156129 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -0.5522 0.0645 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 1.3320 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 1.3850 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 0.2124 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -1.0581 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.2082 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 -1.6005 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.2820 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 0.2374 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 0.7490 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 0.7878 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 0.0891 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 0.0417 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 1.3211 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 2.2155 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 2.2496 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 1.3790 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 0.2158 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 0.3076 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -1.9147 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -1.0311 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -2.0296 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -1.0719 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -2.6702 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -1.8615 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 -1.5282 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 4 1 0 19 4 1 0 20 5 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 8 1 0 26 8 1 0 M CHG 2 3 1 11 -1 M END > (1183) BV7_4BV7_A_1083 > (1183) -325904.5496411561 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -1.4172 1.2402 -0.6229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6797 1.3215 0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1539 2.5948 1.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 0.2453 1.3099 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9666 0.5868 0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -1.1487 0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1833 -1.6323 1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -1.1413 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9113 -1.9975 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -1.4143 -1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 0.1462 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.3545 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.3684 1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -0.5802 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 0.0710 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -0.6359 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -0.1995 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -0.1516 0.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 0.6739 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 0.9147 -1.0662 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 2.1105 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 1.1733 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 2.5758 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 0.2530 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 -0.0886 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -1.8436 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.1180 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -1.5383 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -2.9892 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -2.0944 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -0.5904 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 1.8591 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 -0.2869 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 -0.1610 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 1.1521 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -1.3317 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 11 1 1 0 12 1 1 0 14 13 2 0 15 14 1 0 17 16 2 0 17 14 1 0 18 16 1 0 19 18 2 0 19 12 1 0 20 19 1 0 20 17 1 0 1 21 1 6 2 22 1 1 23 3 1 0 4 24 1 1 25 5 1 0 6 26 1 6 27 7 1 0 8 28 1 1 29 9 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 15 1 0 34 15 1 0 35 15 1 0 36 16 1 0 M END > (1184) BWG_3ZL2_A_1159 > (1184) -871340.7597269467 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.4187 0.6366 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 0.7452 -0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7332 -0.6823 -0.9534 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -0.7206 -2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -1.2147 0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1543 -1.5463 1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 1.6330 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.0960 1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -0.1821 0.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0213 -0.1763 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 0.5969 0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8874 1.1084 -0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7602 2.1325 -0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -0.2313 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -1.2826 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -0.8483 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6253 -0.0722 -1.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7560 -0.9333 -1.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.0356 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 1.5194 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 1.1603 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -1.3264 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.4109 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -2.1305 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -0.8301 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 1.7608 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 2.6167 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -0.4819 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 1.4629 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 1.5399 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 1.7305 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 0.4376 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -0.7245 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 -1.7770 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 0.3181 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -1.3252 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -0.5310 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 16 1 0 20 1 1 0 2 21 1 6 3 22 1 6 23 4 1 0 5 24 1 6 25 6 1 0 26 7 1 0 27 7 1 0 9 28 1 1 11 29 1 1 12 30 1 6 31 13 1 0 32 14 1 0 33 14 1 0 16 34 1 6 17 35 1 6 36 18 1 0 37 19 1 0 M END > (1185) BXP_3VXC_A_601 > (1185) -671187.8836946834 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.4193 -0.6361 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.7457 0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7334 0.6814 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8088 0.7185 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 1.2151 -0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1537 1.5478 -1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -1.6335 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.0951 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 0.1827 -0.9803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0215 0.1760 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 -0.5991 -0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8875 -1.1062 0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7599 -2.1318 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 0.2251 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 1.2786 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 0.8485 0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6262 0.0766 1.1815 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7578 0.9405 1.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 0.0336 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.5187 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -1.1616 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 1.3253 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 0.4086 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 2.1306 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 0.8323 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -1.7633 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -2.6164 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.4836 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.4669 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.5349 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -1.7311 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -0.4462 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 0.7157 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 1.7789 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -0.3111 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 1.3267 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 0.5269 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 16 1 0 20 1 1 0 2 21 1 1 3 22 1 1 23 4 1 0 5 24 1 1 25 6 1 0 26 7 1 0 27 7 1 0 9 28 1 6 11 29 1 6 12 30 1 1 31 13 1 0 32 14 1 0 33 14 1 0 16 34 1 1 17 35 1 1 36 18 1 0 37 19 1 0 M END > (1186) BXP_3WP6_A_501 > (1186) -671189.4619611397 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.4187 0.6365 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 0.7454 -0.7356 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7312 -0.6820 -0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8051 -0.7200 -1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -1.2150 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1552 -1.5465 1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 1.6334 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 1.0955 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -0.1825 0.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0214 -0.1765 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 0.5989 0.6826 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8861 1.1064 -0.5244 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7591 2.1319 -0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -0.2254 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -1.2787 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 -0.8484 -0.1148 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6237 -0.0765 -1.1817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7543 -0.9403 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 -0.0335 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 1.5193 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 1.1609 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -1.3258 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 -0.4099 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.1308 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -0.8304 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 1.7634 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 2.6162 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -0.4827 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.4664 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 1.5352 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 1.7311 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 0.4459 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -0.7161 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 -1.7787 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 0.3113 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -1.3283 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 -0.5270 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 16 1 0 20 1 1 0 2 21 1 6 3 22 1 6 23 4 1 0 5 24 1 6 25 6 1 0 26 7 1 0 27 7 1 0 9 28 1 1 11 29 1 1 12 30 1 6 31 13 1 0 32 14 1 0 33 14 1 0 16 34 1 6 17 35 1 6 36 18 1 0 37 19 1 0 M END > (1187) BXP_4PMD_A_401 > (1187) -671190.8585794127 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.4206 -0.6328 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -0.7442 0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7326 0.6820 0.9536 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 0.7176 2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.2149 -0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1513 1.5486 -1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -1.6337 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -1.0959 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 0.1811 -0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0212 0.1728 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -0.6003 -0.6816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8894 -1.1082 0.5234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7637 -2.1315 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 0.2266 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 1.2804 -0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 0.8502 0.1146 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6261 0.0748 1.1816 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7565 0.9358 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 0.0383 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -1.5149 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -1.1598 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 1.3272 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 0.4056 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 2.1296 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.8334 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.7653 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -2.6157 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 0.4816 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.4678 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -1.5395 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -1.7286 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -0.4428 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 0.7171 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 1.7806 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -0.3131 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.3232 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 0.5339 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 16 1 0 20 1 1 0 2 21 1 1 3 22 1 1 23 4 1 0 5 24 1 1 25 6 1 0 26 7 1 0 27 7 1 0 9 28 1 6 11 29 1 6 12 30 1 1 31 13 1 0 32 14 1 0 33 14 1 0 16 34 1 1 17 35 1 1 36 18 1 0 37 19 1 0 M END > (1188) BXP_5L6F_A_511 > (1188) -671195.3646870635 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 4.4183 0.6400 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.7413 -0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7322 -0.6884 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8058 -0.7353 -1.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.2128 0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1581 -1.5362 1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.6321 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 1.1020 1.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.1774 0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0217 -0.1778 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 0.5970 0.6842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8854 1.1064 -0.5229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7575 2.1325 -0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -0.2288 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -1.2803 0.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -0.8471 -0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6237 -0.0748 -1.1823 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7544 -0.9389 -1.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -0.0315 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 1.5249 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.1502 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.3332 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 -0.4223 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -2.1308 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -0.8189 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 1.7557 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 2.6173 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -0.4708 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 1.4640 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 1.5355 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 1.7321 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 0.4417 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -0.7218 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -1.7762 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 0.3145 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.3295 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 -0.5256 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 16 1 0 20 1 1 0 2 21 1 6 3 22 1 6 23 4 1 0 5 24 1 6 25 6 1 0 26 7 1 0 27 7 1 0 9 28 1 1 11 29 1 1 12 30 1 6 31 13 1 0 32 14 1 0 33 14 1 0 16 34 1 6 17 35 1 6 36 18 1 0 37 19 1 0 M END > (1189) BXP_5ZQX_C_601 > (1189) -671183.7387040784 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4427 -1.0408 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -0.7751 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 1.5520 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -1.5458 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 1.7654 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -0.8580 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 0.5472 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.2149 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 0.2530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -0.6600 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 0.6505 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -1.6198 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -1.6213 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -0.8374 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -1.0724 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 2.3794 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -2.6169 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 2.7665 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -1.8627 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 1.3189 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 3 2 0 7 2 1 0 8 1 1 0 9 8 1 0 9 6 2 0 9 3 1 0 10 6 1 0 10 4 1 0 11 10 2 0 11 7 1 0 11 5 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 6 1 0 20 7 1 0 M END > (1190) BZ3_3IMC_B_701 > (1190) -300370.69032056024 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 2.8110 2.2898 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 1.1195 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 0.0001 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -1.1195 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -2.2895 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -1.1757 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 1.1755 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 -0.0002 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 1.2031 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 1.2002 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 0.0001 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -1.2002 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -1.2033 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 3.1377 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 2.2787 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -3.1381 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -2.2781 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 2.1260 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 2.1352 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 0.0002 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -2.1350 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.1263 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 2 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 1 1 0 16 1 1 0 17 5 1 0 18 5 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 13 1 0 23 14 1 0 M END > (1191) BZE_4KBE_B_402 > (1191) -390706.9961035966 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -2.8115 -2.2893 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 -1.1194 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 0.0002 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.1197 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 2.2897 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 1.1755 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -1.1758 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 -0.0003 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -0.0003 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 1.2031 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 1.2003 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 0.0002 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -1.2002 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.2035 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -3.1382 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -2.2786 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 3.1388 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 2.2790 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 2.1259 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 2.1354 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 0.0003 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -2.1350 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 -2.1266 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 2 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 1 1 0 16 1 1 0 17 5 1 0 18 5 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 13 1 0 23 14 1 0 M END > (1192) BZE_5XKR_C_202 > (1192) -390709.76985773165 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 1.2767 0.3418 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -0.1173 1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 0.7686 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 1.9274 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 0.1688 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 1.0030 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 -1.1885 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 0.4861 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -1.6993 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -0.8652 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 0.0689 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.9552 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -1.0868 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 0.6901 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -1.3483 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -0.4602 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.2115 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 1.4151 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 2.0519 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -1.8310 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 1.1344 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 -2.7522 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -1.2700 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 1.8498 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -1.7821 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 1.3842 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -2.2476 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 -0.6651 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 2 0 10 9 1 0 10 8 2 0 11 1 1 0 12 11 2 0 13 11 1 0 14 12 1 0 15 13 2 0 16 15 1 0 16 14 2 0 17 1 1 0 18 1 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 M END > (1193) BZM_5NNA_B_301 > (1193) -434022.5057126323 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 0.8063 -3.3868 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -2.0647 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -1.1962 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -1.4631 -0.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -0.3072 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -0.0592 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 1.1026 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 0.9275 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 0.6972 1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.7185 -0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 0.1705 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 0.7059 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 2.0588 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 2.4574 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 1.5132 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 0.1832 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 -0.2643 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -1.5911 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -3.9927 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -3.7570 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -0.9483 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 0.1159 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 0.0927 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 1.8552 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 1.5057 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 0.6651 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -0.2443 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 1.6884 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 2.7854 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 3.5011 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 1.8417 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.5530 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 5 1 0 11 10 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 17 12 1 0 18 17 2 0 18 2 1 0 19 1 1 0 20 1 1 0 21 6 1 0 22 6 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 13 1 0 30 14 1 0 31 15 1 0 32 16 1 0 M END > (1194) C09_5LBU_B_306 > (1194) -501152.2232191697 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 3.0589 1.6179 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.6845 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 0.4487 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -0.7883 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -0.8470 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -2.1625 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -2.3176 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -1.1444 -0.3566 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0096 0.1715 0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4541 0.3818 -0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0951 1.4119 -0.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3305 1.1720 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.1208 -0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0008 -1.2751 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8436 -2.5182 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -2.1126 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -0.5871 0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3117 -0.0416 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 0.5647 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 0.1008 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 1.3277 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 0.4711 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 1.9355 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -0.2648 -0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 1.9548 0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 2.5200 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 1.5950 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 2.5699 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 1.7427 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -1.6985 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -2.9797 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -2.2216 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -2.3667 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -3.2532 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -1.1566 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 0.0683 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 2.2286 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 2.0411 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.1335 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -1.2343 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -3.3927 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 -2.7472 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -2.6322 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 -2.3491 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -0.3727 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.9562 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -0.2866 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -0.7387 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -0.2055 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 1.5352 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 0.4986 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 2.0335 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 1.0064 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 1.2918 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 1.3724 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 11 1 0 24 20 2 0 25 21 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 8 35 1 6 9 36 1 1 11 37 1 1 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 17 45 1 1 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 25 1 0 M END > (1195) C0R_2A3I_A_301 > (1195) -702802.9869949591 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 -3.0589 -1.6174 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 -1.6844 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -0.4479 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 0.7888 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 0.8471 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 2.1622 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 2.3177 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 1.1442 -0.3566 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0095 -0.1713 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4539 -0.3820 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0951 -1.4119 -0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3305 -1.1716 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 0.1207 -0.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0009 1.2753 0.3036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8438 2.5182 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 2.1129 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 0.5874 0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3120 0.0405 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.5666 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -0.1001 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -1.3299 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 -0.4697 1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -1.9368 -1.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 0.2679 -0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -1.9554 0.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 -2.5200 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -1.5930 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 -2.5692 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -1.7440 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 1.6992 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 2.9798 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 2.2201 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 2.3676 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 3.2530 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 1.1556 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -0.0671 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -2.2279 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -2.0411 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -1.1324 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 1.2352 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 3.3931 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 2.7463 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 2.6324 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 2.3498 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 0.3727 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 0.2846 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 0.7377 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 -0.9574 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -0.4991 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.2021 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -1.5380 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 -2.0355 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -1.0126 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -1.2937 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -1.3711 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 11 1 0 24 20 2 0 25 21 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 8 35 1 6 9 36 1 1 11 37 1 1 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 17 45 1 1 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 25 1 0 M END > (1196) C0R_5L91_B_502 > (1196) -702802.5824956049 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 1.9835 0.1674 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 1.1397 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 0.5494 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 2.1684 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 2.7700 0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.9210 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -1.8095 -1.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -1.0882 -0.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 0.4148 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -3.4055 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 1.7878 0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0847 -2.3659 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -2.8351 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -2.0613 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 1.2182 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 1.0211 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 1.8439 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 1.6434 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -0.0248 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -0.2333 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 0.6025 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 0.3628 1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.2007 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 3.1521 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 1.4466 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 2.5867 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.4085 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -4.4043 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.0266 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -2.9598 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.7553 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -2.2950 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -3.0853 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -3.8894 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 0.7386 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 2.2775 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 2.6443 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 2.2918 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -0.6868 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 -1.0394 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 1.0050 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 6 3 1 0 7 6 2 0 8 6 1 0 8 1 1 0 9 1 2 0 11 9 1 0 11 5 1 0 11 4 1 0 12 8 1 0 13 12 1 0 14 13 2 0 15 3 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 21 1 0 23 4 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 9 1 0 28 10 1 0 29 10 1 0 30 10 1 0 11 31 1 1 32 12 1 0 33 12 1 0 34 13 1 0 35 15 1 0 36 15 1 0 37 17 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 22 1 0 M END > (1197) C12_3OSR_B_478 > (1197) -658195.1021030333 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -0.5571 -1.5867 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -3.4836 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.7403 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 1.3890 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -2.7131 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 0.6484 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -1.3116 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -2.9257 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 2.7542 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 0.6899 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 1.5254 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 1.6259 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 1.1421 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 1.2388 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -3.2879 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 3.9767 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -3.3420 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 1.2760 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -0.5935 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 1.6208 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 2.8485 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 1.0400 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 1.6770 -1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -3.8215 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.1375 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -4.5463 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 1.0612 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 2.6230 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 2.7278 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 1.2369 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 1.5408 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 0.0441 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 0.1447 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 1.7093 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -4.3607 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -2.8127 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -3.0817 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 4.8294 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 4.1395 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 3.8977 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -2.9082 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -2.5948 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -4.2083 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 2.3515 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 0.8233 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 1.4830 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 2 1 0 6 4 2 0 6 3 1 0 7 5 2 0 7 3 1 0 8 2 2 0 8 1 1 0 9 4 1 0 10 4 1 0 13 11 1 0 14 12 1 0 15 5 1 0 16 9 1 0 18 6 1 0 19 10 2 0 19 7 1 0 20 10 1 0 21 20 1 0 21 9 2 0 22 18 1 0 22 12 1 0 22 11 1 0 23 14 1 0 23 13 1 0 24 17 1 0 24 8 1 0 25 1 1 0 26 2 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 16 1 0 41 17 1 0 42 17 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 20 1 0 M END > (1198) C1L_3UI7_B_1 > (1198) -671017.3465789715 $$$$ RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 2.0779 1.2800 2.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 0.7491 2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 1.3381 2.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -0.4301 1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -1.0931 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -2.1303 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -0.5004 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -0.9932 -0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.0801 -0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3192 0.5585 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 1.2501 1.2859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 0.6420 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 1.0396 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 0.6331 -2.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -2.3889 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 0.7401 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -0.2350 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -0.2483 -2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 0.7048 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 1.7346 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 1.7362 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 0.7373 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 1.2706 0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 0.1414 -1.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 -0.1658 -0.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5138 -1.1090 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 -2.3863 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -2.1462 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -2.6373 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -1.5429 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 1.0792 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8141 1.9263 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 1.2020 -0.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 1.1339 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 2.2813 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -0.8317 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -0.6531 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 1.2659 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.2423 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 1.9856 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 1.3202 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 1.9160 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.2162 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -2.5866 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -2.9621 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 -2.7131 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -1.0384 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -1.0388 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 2.5249 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 2.5164 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -0.2288 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -0.6547 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 -1.3542 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 -0.6042 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -2.7651 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -3.1564 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -2.4633 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 1.7002 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 2 0 12 1 1 0 13 9 1 0 14 13 1 0 15 8 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 16 1 0 23 22 2 0 24 22 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 28 2 0 31 25 1 0 32 31 1 0 33 31 2 0 34 3 1 0 35 3 1 0 36 4 1 0 9 37 1 6 38 10 1 0 39 10 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 15 1 0 46 15 1 0 47 17 1 0 48 18 1 0 49 20 1 0 50 21 1 0 51 24 1 0 25 52 1 6 53 26 1 0 54 26 1 0 55 27 1 0 56 27 1 0 57 29 1 0 58 32 1 0 M END > (1199) C2F_2E7F_B_4000 > (1199) -1012181.9718488271 $$$$ RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 -2.0787 1.2849 -2.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 0.7548 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 1.3465 -2.8387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -0.4260 -1.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -1.0913 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -2.1300 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -0.4994 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -0.9945 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 -0.0819 0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3201 0.5590 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 1.2516 -1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 0.6445 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 1.0362 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 0.6279 2.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -2.3898 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.7384 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -0.2390 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -0.2534 2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 0.7007 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 1.7327 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 1.7354 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 0.7371 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 1.2733 -0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.1389 1.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -0.1679 0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5138 -1.1087 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -2.3862 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -2.1447 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -2.6387 0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -1.5379 -1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 1.0771 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 1.9268 -0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 1.1977 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 1.1419 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 2.2906 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -0.8270 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -0.6558 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 1.2661 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 -0.2406 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 1.9885 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 1.3160 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 1.9133 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -0.2229 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 -2.7162 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -2.5851 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -2.9628 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -1.0432 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -1.0456 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 2.5239 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 2.5175 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -0.2336 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -0.6589 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -1.3539 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -0.6019 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 -2.7672 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -3.1549 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -2.4637 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 1.7019 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 2 0 12 1 1 0 13 9 1 0 14 13 1 0 15 8 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 16 1 0 23 22 2 0 24 22 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 28 2 0 31 25 1 0 32 31 1 0 33 31 2 0 34 3 1 0 35 3 1 0 36 4 1 0 9 37 1 1 38 10 1 0 39 10 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 15 1 0 46 15 1 0 47 17 1 0 48 18 1 0 49 20 1 0 50 21 1 0 51 24 1 0 25 52 1 1 53 26 1 0 54 26 1 0 55 27 1 0 56 27 1 0 57 29 1 0 58 32 1 0 M END > (1200) C2F_5FCT_A_402 > (1200) -1012179.8162895177 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -2.3245 0.0470 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -0.4860 0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 0.3059 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -1.4301 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 0.4664 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 0.8641 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -1.4741 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.4351 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 1.2276 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -0.2127 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -0.9551 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.1104 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -2.0694 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 -1.7647 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.4653 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.2945 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 1.9972 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 0.8927 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 2.1116 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.0779 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 0.5997 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 1.5709 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 0.5384 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -0.9258 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -0.2762 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -1.5396 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.6299 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 2 1 0 6 1 1 0 7 4 1 0 7 2 1 0 8 5 1 0 9 5 1 0 10 5 1 0 11 10 1 0 12 2 1 0 13 4 1 0 14 4 1 0 15 7 1 0 16 7 1 0 17 8 1 0 18 8 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 9 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 11 1 0 27 11 1 0 M CHG 2 5 1 6 -1 M END > (1201) C2T_4BHG_A_401 > (1201) -336717.0125264756 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.7672 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 0.1277 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 1.4999 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 1.9367 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 1.0405 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -0.3222 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 -2.0442 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -0.2940 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -1.0705 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 1.4901 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -0.6867 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -1.9954 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 1.0432 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 2.1943 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 2.9966 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 1.4244 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 -1.0190 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -2.8843 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 1.1154 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 2.5766 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 1.1350 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -2.8831 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 7 1 1 0 9 8 2 0 11 8 1 0 11 2 1 0 12 11 2 0 12 7 1 0 13 10 1 0 13 8 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 10 1 0 20 10 1 0 21 10 1 0 22 12 1 0 M END > (1202) C2Y_6AXQ_B_1202 > (1202) -371556.9724069933 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.0083 0.0793 0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5451 1.2939 -0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1350 2.4901 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 1.4568 -0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6247 2.4874 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 0.1537 -0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1273 0.2450 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -0.9981 0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7355 -1.0783 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.3501 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -2.4912 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -0.1686 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 0.5648 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 1.4338 1.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 0.2465 0.6426 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -0.6460 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -0.8892 -0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -1.3298 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 -1.0634 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.3032 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 1.0876 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 2.3757 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 1.6900 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 3.2144 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 -0.0440 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 1.1039 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -0.8120 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 -3.1494 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -2.4567 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 -1.6873 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -1.5446 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -0.3817 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 -2.0392 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -1.5536 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 12 1 0 1 20 1 1 2 21 1 6 22 3 1 0 4 23 1 1 24 5 1 0 6 25 1 6 26 7 1 0 8 27 1 1 28 10 1 0 29 10 1 0 30 11 1 0 31 17 1 0 32 17 1 0 33 18 1 0 34 19 1 0 M END > (1203) C3B_3BD8_A_998 > (1203) -631526.6608293857 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -4.2576 0.1975 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -0.0564 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.3052 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -0.3896 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 -1.7292 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -2.3617 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -1.6407 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.3229 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 1.7891 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 1.3027 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.0865 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1831 2.1423 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -3.6933 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -4.2127 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -3.8152 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -1.5239 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.9480 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -1.2660 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -0.1329 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.3100 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -0.3930 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 1.9691 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 2.1399 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 2.4209 0.4188 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 2.0242 1.9629 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -2.2454 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.4595 -0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 0.6218 -1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 2.9544 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 0.9257 0.4623 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 -0.6809 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 0.2574 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -2.2996 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 2.3041 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 1.5329 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0164 2.0858 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5089 1.8011 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8441 3.1770 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -4.0102 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -4.0958 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -5.2961 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -3.7687 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -4.0112 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -4.4188 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 -2.8110 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 -1.5985 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -0.0752 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 2.4064 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 3.0441 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.5041 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 3 2 0 8 4 2 0 8 3 1 0 9 8 1 0 11 10 1 0 11 1 2 0 12 10 1 0 14 13 1 0 15 14 1 0 15 6 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 24 9 1 0 25 9 1 0 26 16 1 0 26 13 1 0 26 7 1 0 27 23 1 0 27 22 1 0 27 20 1 0 28 10 1 0 28 2 2 0 29 22 2 0 30 22 1 0 30 19 1 0 31 2 1 0 32 3 1 0 33 5 1 0 34 9 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 15 1 0 44 15 1 0 45 17 1 0 46 18 1 0 47 21 1 0 48 23 1 0 49 23 1 0 50 23 1 0 M END > (1204) C3V_6AY5_A_1201 > (1204) -1094071.0737269768 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 -0.8780 3.3266 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 2.4039 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 1.2526 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 -0.7646 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -1.7815 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -3.0992 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -3.8708 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 -3.3345 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -2.0228 2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -1.2443 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 2.1326 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 1.2910 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 -0.5551 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -1.8821 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 1.0490 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 0.2976 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 0.5119 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -1.6871 -0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -1.0485 -0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 2.5911 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 3.1306 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.9892 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 3.2631 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 3.8878 0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -0.1584 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -2.8283 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -2.4383 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -1.1102 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 4.1792 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -1.0356 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -3.5015 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 -4.8957 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -3.9395 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -1.6023 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -0.2335 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 1.6468 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 1.3895 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 0.1815 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -2.1798 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 0.1792 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 1.4454 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 1.8778 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 3.6693 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -3.8666 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -3.1701 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -0.8124 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 12 11 1 0 14 13 2 0 15 3 2 0 16 3 1 0 17 16 2 0 17 4 1 0 18 4 2 0 19 18 1 0 19 16 1 0 19 5 1 0 20 2 1 0 21 1 1 0 22 21 1 0 22 15 1 0 22 11 2 0 23 11 1 0 24 23 1 0 24 21 2 0 25 13 1 0 25 12 1 0 26 14 1 0 27 26 2 0 28 27 1 0 28 25 2 0 29 1 1 0 30 4 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 10 1 0 36 12 1 0 37 12 1 0 38 13 1 0 39 14 1 0 40 15 1 0 41 17 1 0 42 20 1 0 43 23 1 0 44 26 1 0 45 27 1 0 46 28 1 0 M END > (1205) C3Z_6EYB_A_301 > (1205) -741920.4018722704 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 1.0687 -2.5873 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -2.5113 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -2.5319 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -1.1019 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -0.4108 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 0.9207 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 1.6001 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.9049 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -0.4247 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 2.9549 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -2.7190 -1.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -2.2287 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -1.7386 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -0.5743 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -0.6161 2.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 0.4800 0.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 0.6781 -0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3469 2.0540 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 2.7662 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 1.6278 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 0.6540 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 0.1698 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 0.1665 -1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 0.6451 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 1.1267 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 1.1324 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -2.2521 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -3.0501 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -3.0612 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -0.9186 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 1.4469 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 1.4168 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -0.9518 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 3.3094 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 3.3228 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -2.2014 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -2.5361 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 -1.4055 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -0.0883 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 2.5928 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 1.9151 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 3.2109 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 3.5433 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 1.4322 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.7868 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -0.2062 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 -0.2139 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 0.6404 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 1.4985 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 1.4978 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 7 1 0 11 2 2 0 12 2 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 16 1 0 21 17 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 1 1 0 28 3 1 0 29 3 1 0 30 5 1 0 31 6 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 12 1 0 37 13 1 0 38 13 1 0 17 39 1 6 40 18 1 0 41 18 1 0 42 19 1 0 43 19 1 0 44 20 1 0 45 20 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 25 1 0 50 26 1 0 M END > (1206) C4Y_5CCS_X_201 > (1206) -719690.4436643159 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 2.8696 1.3651 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 0.9478 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 -0.2027 -1.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -0.5598 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 0.4192 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 0.1733 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 -0.9792 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -1.8584 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.6450 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.9939 2.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 0.0167 1.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 0.7681 0.8619 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.9015 0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4218 2.5909 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 1.7353 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 1.1922 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 0.5161 -0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.4119 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -0.8102 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -1.2739 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -1.7271 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -1.6424 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 -1.5653 -1.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 2.2373 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 1.3961 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 -0.7279 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -2.7375 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 2.6053 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 3.5314 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 2.8237 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 2.3348 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 0.9030 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 2.0185 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 0.5270 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.8640 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 2.2596 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -1.4752 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -2.7495 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 13 1 0 19 17 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 22 3 0 24 1 1 0 25 2 1 0 26 3 1 0 27 8 1 0 13 28 1 6 29 14 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 35 18 1 0 36 18 1 0 37 21 1 0 38 21 1 0 M END > (1207) C5I_4I5C_A_1201 > (1207) -652498.639775784 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 -3.5748 1.5502 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 1.0479 1.1275 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2820 3.0452 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 1.3652 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.3773 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -0.9161 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.6488 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 2.2028 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 4.1727 -0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -2.7091 -3.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -0.5699 -2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -2.9788 -1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 -0.6077 1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 0.0414 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 0.0823 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.1677 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -0.6828 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 0.2038 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.0708 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -1.2707 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 -1.0487 3.1850 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -0.8863 2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -2.1605 -1.9760 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.7772 2.9625 -1.1498 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -1.7406 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -1.6474 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.0588 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 0.6495 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 0.4212 -1.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.5267 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -1.0344 0.7735 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8928 -0.8131 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 0.0049 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9632 1.1620 -0.7093 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 0.8130 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 1.8119 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 2.4535 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 1.5752 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 0.9828 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7800 -0.7028 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -1.6101 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 -1.0576 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -2.5567 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 4.6741 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 4.1925 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 -0.7777 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 0.0190 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -1.2619 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -0.6825 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 0.9387 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 0.9298 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -2.0499 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -2.4734 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -2.3152 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 1.4237 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0689 0.2876 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -0.5246 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 5 4 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 3 2 0 8 2 1 0 9 3 1 0 14 11 1 0 14 5 1 0 15 2 1 0 16 15 2 0 17 16 1 0 17 13 1 0 18 13 1 0 19 18 1 0 22 21 1 0 22 15 1 0 23 12 2 0 23 11 1 0 23 10 2 0 23 7 1 0 24 4 1 0 24 3 1 0 25 22 2 0 26 25 1 0 26 17 2 0 27 18 2 0 28 19 1 0 29 28 2 0 30 29 1 0 30 20 2 0 31 19 2 0 31 20 1 0 32 30 1 0 33 32 1 0 34 33 1 0 35 1 1 0 36 1 1 0 37 1 1 0 38 4 1 0 39 4 1 0 40 6 1 0 41 6 1 0 42 7 1 0 43 7 1 0 44 9 1 0 45 9 1 0 46 11 1 0 47 11 1 0 48 13 1 0 49 14 1 0 50 14 1 0 51 16 1 0 52 20 1 0 53 25 1 0 54 26 1 0 55 28 1 0 56 33 1 0 57 33 1 0 M END > (1208) C7O_6JSZ_A_401 > (1208) -1497265.8218419915 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.2182 0.6916 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.7799 -1.1304 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9815 -1.2305 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -0.6166 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 0.5286 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 1.1251 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 1.5247 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 1.5230 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.4393 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 1.3297 -0.9603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6671 -1.5155 -1.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -1.0859 1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 3.0193 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -0.2524 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 -0.5571 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -1.1546 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.0498 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.9582 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -1.7153 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.1239 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -2.3255 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.6606 1.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 -2.8129 0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 0.2472 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 1.0036 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 2.3501 0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 2.6531 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 1.6239 -1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 0.9368 -1.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -0.9871 -1.5684 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 0.5854 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 -0.9584 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -2.3187 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 0.9518 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 2.0155 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 2.4941 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 0.7484 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.0480 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -0.9330 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 3.4952 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 3.0655 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 3.5438 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 -0.9830 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -2.0437 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -2.7869 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -1.7437 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -2.7745 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -2.2410 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -2.9363 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 0.7222 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 3.0023 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 3.6665 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3924 1.0541 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 8 7 1 0 9 8 1 0 10 7 1 0 2 11 1 6 16 15 2 0 16 4 1 0 17 14 2 0 17 10 1 0 18 9 2 0 19 18 1 0 20 19 2 0 22 18 1 0 22 12 2 0 23 22 1 0 24 20 1 0 25 9 1 0 25 24 2 0 26 25 1 0 27 26 1 0 27 8 2 0 28 13 1 0 28 10 1 0 28 1 1 0 29 1 2 0 30 21 1 0 30 17 1 0 30 2 1 0 31 15 1 0 31 6 2 0 32 3 1 0 33 3 1 0 34 5 1 0 35 6 1 0 36 7 1 0 37 7 1 0 10 38 1 6 39 11 1 0 40 13 1 0 41 13 1 0 42 13 1 0 43 15 1 0 44 16 1 0 45 19 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 21 1 0 50 24 1 0 51 26 1 0 52 27 1 0 53 31 1 0 M CHG 2 22 1 23 -1 M END > (1209) C8B_6F0C_A_402 > (1209) -908431.9110715577 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 3.1715 0.3740 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -0.2598 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -0.4706 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 0.5855 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 1.7850 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 2.9784 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 2.9893 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 1.8013 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.6041 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -1.8723 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -2.7837 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -1.6143 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -0.5386 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 0.7987 -1.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -0.0480 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 -1.1069 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -0.1207 2.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.5643 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.6972 0.8434 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9803 0.4368 0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -2.3891 0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 1.7832 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 3.9009 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 3.9207 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 1.8023 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.3159 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -1.5543 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -2.6686 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -3.5893 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -3.1623 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -0.8413 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -1.9836 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -1.0454 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -0.1547 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 0.9020 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -0.4874 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 0.8210 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 12 11 1 0 13 2 1 0 14 1 1 0 15 3 2 0 16 12 1 0 16 3 1 0 17 13 2 0 18 15 1 0 18 14 2 0 19 16 1 0 19 10 1 0 19 4 1 0 20 17 1 0 20 1 1 0 21 11 1 0 21 10 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 18 1 0 19 36 1 1 37 20 1 0 M END > (1210) C9B_6F22_A_200 > (1210) -573656.3587080851 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 2.2580 0.1318 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 0.7683 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 0.7385 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 1.7995 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.7322 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 0.3889 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 2.3266 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -1.0553 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 1.3284 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -2.0892 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -1.9806 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -0.6736 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -1.6481 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 0.5761 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 0.9561 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -0.1882 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 1.5527 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 1.6859 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -0.0834 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 2.3409 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 3.3556 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 1.4436 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -3.0581 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.8623 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 2 0 6 4 1 0 6 1 1 0 7 4 2 0 8 1 2 0 9 7 1 0 9 1 1 0 10 8 1 0 11 10 2 0 11 5 1 0 12 5 1 0 13 12 2 0 14 12 1 0 14 3 1 0 15 2 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 7 1 0 22 9 1 0 23 10 1 0 24 11 1 0 M END > (1211) C9E_6F20_A_201 > (1211) -406316.57324294123 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 3.3088 2.3324 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.3973 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 1.1943 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 0.6950 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 1.2089 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 0.1339 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.0312 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 0.0845 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 0.8927 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 0.3224 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 -1.0619 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 2.3415 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9944 -1.8673 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -1.3004 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -0.0655 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 0.0064 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -1.4636 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -2.7621 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3447 -1.6655 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -0.3504 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -1.4190 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 0.9003 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 1.0762 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -2.4453 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 3.2291 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 3.3328 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 -0.9127 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 1.9631 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 0.9539 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 -2.9378 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -1.9409 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -2.8815 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -2.8859 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -3.5138 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0454 -1.0021 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 -0.5353 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 1.7605 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 1 0 6 5 2 0 6 4 1 0 7 4 1 0 8 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 7 2 0 12 5 1 0 13 11 1 0 14 13 2 0 14 8 1 0 16 15 1 0 16 3 2 0 18 17 1 0 19 11 1 0 20 17 1 0 21 17 1 0 21 15 1 0 22 20 2 0 23 22 1 0 23 15 2 0 23 1 1 0 24 21 2 0 25 1 1 0 26 2 1 0 27 6 1 0 28 9 1 0 29 10 1 0 30 13 1 0 31 14 1 0 32 18 1 0 33 18 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 22 1 0 M END > (1212) C9G_6B1K_C_201 > (1212) -678071.9289003165 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 -2.7252 -0.7312 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -0.6961 0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -1.9425 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -1.9759 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -0.8037 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.8932 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 0.1119 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -0.0738 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 0.6544 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.1723 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 0.4193 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 0.4620 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 1.6057 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 2.8443 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.2305 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -2.8486 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -2.9288 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -1.9066 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 1.1454 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 0.3234 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -1.1429 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -0.8711 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.7989 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 0.2331 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 1.3327 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 3.0172 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 2.9180 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 3.5958 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 5 1 0 12 11 2 0 12 1 1 0 13 12 1 0 14 13 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 10 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 14 1 0 27 14 1 0 28 14 1 0 M END > (1213) C9M_4EVI_A_402 > (1213) -410183.9908235983 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 3.8072 -1.8399 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -2.1029 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -1.1242 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 0.1612 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 1.1773 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2374 2.4210 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 2.7006 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 1.7382 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 0.4457 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -0.5971 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -0.3503 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 0.6397 0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.3724 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 -1.4915 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -2.4847 -1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.4891 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.3126 -0.5888 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5662 0.9726 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 1.3971 -0.2193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9883 2.8439 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 3.4613 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 0.4579 0.5847 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1554 0.8807 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -0.9578 0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4591 -1.8252 0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -1.3972 0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1329 -2.6258 -0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -2.6204 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -3.0830 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 -1.3200 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 0.9485 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 3.1944 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 3.6874 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 1.9684 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -2.1520 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 0.2989 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -0.3609 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 1.3770 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 3.4215 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 2.8440 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 2.8660 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 0.4635 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 0.1420 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 -0.9721 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -2.7250 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -1.5111 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -2.7852 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 19 1 0 23 22 1 0 24 22 1 0 25 24 1 0 26 24 1 0 26 17 1 0 27 26 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 13 1 0 36 16 1 0 17 37 1 6 19 38 1 6 39 20 1 0 40 20 1 0 41 21 1 0 22 42 1 1 43 23 1 0 24 44 1 6 45 25 1 0 26 46 1 1 47 27 1 0 M END > (1214) CAW_3ZCS_A_1839 > (1214) -837716.487126686 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 -3.8624 -0.2605 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -0.5308 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 -0.2346 -1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 0.2796 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 0.0260 -0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9020 1.0306 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 1.2824 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 2.3675 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 0.2753 -0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5724 0.3617 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -1.1793 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -2.0528 0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -1.3484 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 -0.7549 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -1.6059 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 0.7127 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 0.0119 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 1.3345 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 0.0894 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 0.3522 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 1.9353 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 1.7653 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 2.8928 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 2.9977 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 2.2312 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 0.6033 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 1.3722 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.3075 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 0.0629 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -2.1291 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -1.6786 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 10 9 1 0 11 9 1 0 12 11 2 0 13 11 1 0 13 5 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 4 1 0 5 19 1 6 20 7 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 8 1 0 9 26 1 1 27 10 1 0 28 10 1 0 29 10 1 0 30 13 1 0 31 13 1 0 M END > (1215) CAX_1SZO_H_5008 > (1215) -387799.8816767913 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 0.9946 -0.3014 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3325 -1.6222 0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9100 -2.7420 0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -1.6988 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2407 -2.8365 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 -0.4603 -0.6349 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7900 -0.4606 -0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 0.8035 0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4985 0.7839 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 2.0830 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 3.2421 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 0.5484 -0.7341 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6553 0.6543 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 -0.8829 -0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4182 -1.8414 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 -1.0540 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7302 -2.3316 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 0.0299 0.1043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3522 -0.0712 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 1.4192 0.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9443 1.4943 -0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 2.5651 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 2.9359 0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 -0.3280 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -1.6193 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -2.7463 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.7382 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -3.5855 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -0.4675 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -1.3446 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 0.8407 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.0638 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 2.0889 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 3.2739 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 0.7391 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 1.5591 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.0575 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -1.5476 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -0.9516 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -2.9522 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -0.1105 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 1.5872 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 3.4423 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 2.2768 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 2.1585 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 1 1 0 20 18 1 0 21 20 1 0 21 12 1 0 22 20 1 0 23 22 1 0 1 24 1 1 2 25 1 6 26 3 1 0 4 27 1 1 28 5 1 0 6 29 1 6 30 7 1 0 8 31 1 1 32 10 1 0 33 10 1 0 34 11 1 0 12 35 1 6 36 13 1 0 14 37 1 6 38 15 1 0 16 39 1 1 40 17 1 0 18 41 1 6 20 42 1 1 43 22 1 0 44 22 1 0 45 23 1 0 M END > (1216) CBK_3AMN_B_903 > (1216) -815038.9859099407 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 0.9948 -0.3014 0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3324 -1.6222 0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9107 -2.7420 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -1.6986 0.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2397 -2.8364 -0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.4601 -0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7884 -0.4602 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 0.8036 0.0866 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4981 0.7840 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 2.0833 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 3.2422 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 0.5482 -0.7355 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6551 0.6537 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -0.8831 -0.8074 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4165 -1.8417 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0540 0.2546 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7296 -2.3316 0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 0.0299 0.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3522 -0.0713 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 1.4192 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9429 1.4943 -0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 2.5648 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 2.9362 0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.3279 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 -1.6197 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -2.7465 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.7375 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -3.5853 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -0.4674 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -1.3442 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 0.8408 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 2.0635 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 2.0899 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 3.2729 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 0.7389 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 1.5585 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 -1.0573 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 -1.5482 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -0.9514 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.9523 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 -0.1105 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 1.5874 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 3.4419 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 2.2758 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.1586 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 1 1 0 20 18 1 0 21 20 1 0 21 12 1 0 22 20 1 0 23 22 1 0 1 24 1 1 2 25 1 6 26 3 1 0 4 27 1 1 28 5 1 0 6 29 1 6 30 7 1 0 8 31 1 1 32 10 1 0 33 10 1 0 34 11 1 0 12 35 1 6 36 13 1 0 14 37 1 6 38 15 1 0 16 39 1 1 40 17 1 0 18 41 1 6 20 42 1 1 43 22 1 0 44 22 1 0 45 23 1 0 M END > (1217) CBK_3AZR_A_403 > (1217) -815039.3107122412 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 0.9945 0.3017 -0.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3325 1.6223 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9098 2.7424 -0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 1.6989 -0.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2408 2.8365 0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 0.4602 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7901 0.4606 0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -0.8034 -0.0877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4987 -0.7838 -0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 -2.0832 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 -3.2419 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -0.5488 0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6543 -0.6552 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.8827 0.8060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4192 1.8409 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.0540 -0.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7307 2.3317 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 -0.0296 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3524 0.0714 -1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -1.4192 -0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9443 -1.4942 0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 -2.5644 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 -2.9363 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 0.3286 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 1.6191 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 2.7465 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.7385 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 3.5854 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 0.4671 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 1.3446 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -0.8401 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -2.0641 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -2.0894 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -3.2734 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -0.7396 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -1.5601 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 1.0574 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 1.5471 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 0.9517 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 2.9523 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.1113 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -1.5879 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -3.4414 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -2.2748 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -2.1590 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 1 1 0 20 18 1 0 21 20 1 0 21 12 1 0 22 20 1 0 23 22 1 0 1 24 1 6 2 25 1 1 26 3 1 0 4 27 1 6 28 5 1 0 6 29 1 1 30 7 1 0 8 31 1 6 32 10 1 0 33 10 1 0 34 11 1 0 12 35 1 1 36 13 1 0 14 37 1 1 38 15 1 0 16 39 1 6 40 17 1 0 18 41 1 1 20 42 1 6 43 22 1 0 44 22 1 0 45 23 1 0 M END > (1218) CBK_4XWM_A_701 > (1218) -815046.1341117407 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 0.9945 0.3021 -0.9603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3333 1.6222 -0.2414 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9095 2.7429 -0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.6986 -0.0982 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2437 2.8360 0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 0.4597 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7925 0.4595 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -0.8040 -0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4987 -0.7836 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -2.0834 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -3.2426 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -0.5489 0.7315 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6546 -0.6547 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 0.8826 0.8054 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4207 1.8408 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 1.0545 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7309 2.3320 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -0.0293 -0.1025 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3524 0.0721 -1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -1.4188 -0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9460 -1.4943 0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -2.5646 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -2.9355 -0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 0.3289 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 1.6183 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 2.7468 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 1.7380 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 3.5851 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 0.4671 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 1.3434 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -0.8418 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -2.0634 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -2.0897 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -3.2741 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -0.7402 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -1.5596 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 1.0569 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 1.5470 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 0.9532 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 2.9526 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.1110 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 -1.5866 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -3.4417 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -2.2762 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -2.1581 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 1 1 0 20 18 1 0 21 20 1 0 21 12 1 0 22 20 1 0 23 22 1 0 1 24 1 6 2 25 1 1 26 3 1 0 4 27 1 6 28 5 1 0 6 29 1 1 30 7 1 0 8 31 1 6 32 10 1 0 33 10 1 0 34 11 1 0 12 35 1 1 36 13 1 0 14 37 1 1 38 15 1 0 16 39 1 6 40 17 1 0 18 41 1 1 20 42 1 6 43 22 1 0 44 22 1 0 45 23 1 0 M END > (1219) CBK_5GM9_A_301 > (1219) -815042.5470966889 $$$$ RDKit 3D 57 58 0 0 0 0 0 0 0 0999 V2000 1.3011 0.0831 -0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4767 1.1757 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9830 1.3033 0.3745 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5306 -0.0765 0.7698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2261 -1.1047 -0.3248 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7026 -2.5112 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 3.6443 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 4.5795 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 2.3745 -0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.0968 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 2.1600 1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.0045 0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -1.1493 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 -2.6268 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 4.0315 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -2.0528 0.7021 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1010 -0.5260 0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1548 0.1603 -0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9152 -0.7237 -0.5404 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3874 -2.0473 -1.1718 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3210 -3.1608 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 1.0086 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 1.0617 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 -0.2363 0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 -2.3571 1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 1.4218 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -2.5177 -0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -3.3794 0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 2.0003 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.4128 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 0.8509 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 1.6368 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -0.3856 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 -0.8059 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -3.2418 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -2.7438 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 4.2498 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 4.5848 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 5.5828 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 2.2003 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 3.0662 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 0.8165 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -1.8754 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -2.5657 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -0.1404 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.2540 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.8904 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -1.8458 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -2.9112 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -4.0932 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 0.6329 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 0.4973 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8243 2.0958 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -1.0163 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.9847 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 1.8926 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -2.7139 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 2 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 17 16 1 0 18 17 1 0 19 18 1 0 19 10 1 0 20 19 1 0 21 20 1 0 23 22 1 0 24 22 1 0 24 17 1 0 25 16 1 0 26 18 1 0 27 20 1 0 27 16 1 0 28 21 1 0 29 22 2 0 1 30 1 6 2 31 1 1 3 32 1 6 4 33 1 1 5 34 1 6 35 6 1 0 36 6 1 0 37 8 1 0 38 8 1 0 39 8 1 0 40 9 1 0 41 11 1 0 42 12 1 0 43 14 1 0 16 44 1 1 17 45 1 1 18 46 1 6 19 47 1 1 20 48 1 6 49 21 1 0 50 21 1 0 51 23 1 0 52 23 1 0 53 23 1 0 54 24 1 0 55 25 1 0 56 26 1 0 57 28 1 0 M END > (1220) CBS_4GFR_A_602 > (1220) -981823.8260668198 $$$$ RDKit 3D 57 58 0 0 0 0 0 0 0 0999 V2000 1.3010 0.0831 -0.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4769 1.1754 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9832 1.3026 0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5299 -0.0773 0.7711 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2255 -1.1054 -0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7013 -2.5120 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 3.6434 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 4.5797 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 2.3746 -0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.0962 -1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 2.1603 1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.0059 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.1495 -0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -2.6280 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 4.0288 -0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -2.0529 0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1012 -0.5260 0.6923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1546 0.1610 -0.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9155 -0.7234 -0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3885 -2.0460 -1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3226 -3.1600 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 1.0105 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4924 1.0648 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 -0.2348 0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -2.3588 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 1.4216 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -2.5165 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -3.3805 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 2.0018 0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 0.4128 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 0.8500 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 1.6351 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -0.3860 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -0.8067 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -3.2425 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 -2.7447 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 4.5918 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 5.5810 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 4.2460 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 2.2016 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 3.0662 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 0.8153 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.8766 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -2.5656 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.1419 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 0.2565 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -0.8915 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -1.8431 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -2.9096 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -4.0918 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 2.0984 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 0.6460 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0297 0.4921 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -1.0143 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -2.9864 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 1.8931 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -2.7156 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 2 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 17 16 1 0 18 17 1 0 19 18 1 0 19 10 1 0 20 19 1 0 21 20 1 0 23 22 1 0 24 22 1 0 24 17 1 0 25 16 1 0 26 18 1 0 27 20 1 0 27 16 1 0 28 21 1 0 29 22 2 0 1 30 1 6 2 31 1 1 3 32 1 6 4 33 1 1 5 34 1 6 35 6 1 0 36 6 1 0 37 8 1 0 38 8 1 0 39 8 1 0 40 9 1 0 41 11 1 0 42 12 1 0 43 14 1 0 16 44 1 1 17 45 1 1 18 46 1 6 19 47 1 1 20 48 1 6 49 21 1 0 50 21 1 0 51 23 1 0 52 23 1 0 53 23 1 0 54 24 1 0 55 25 1 0 56 26 1 0 57 28 1 0 M END > (1221) CBS_5YQW_A_604 > (1221) -981827.3032685318 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 3.2897 1.4356 -0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 2.0151 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 1.4429 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 0.1070 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -0.8093 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -2.0346 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -1.9759 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -0.6368 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 0.1004 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5641 -0.4754 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -0.5216 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9188 0.6181 -0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4241 0.2855 -0.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4875 -1.2115 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.6449 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 1.8941 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 1.0302 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 3.0963 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -2.9377 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -1.4766 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 0.1041 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -0.2304 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 0.5081 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 0.4684 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -1.8383 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 -1.3269 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 2.0283 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 1.8432 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 11 1 0 16 12 1 0 17 13 1 0 18 2 1 0 19 6 1 0 20 10 1 0 21 10 1 0 11 22 1 1 12 23 1 6 13 24 1 6 25 14 1 0 26 14 1 0 27 16 1 0 28 17 1 0 M END > (1222) CC5_2I2B_A_273 > (1222) -533138.6397325177 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -3.3636 -3.0821 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -2.5087 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -1.9641 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -0.4910 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -0.0826 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 1.2587 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 2.2187 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 3.5520 1.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 1.8181 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 0.4747 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -2.2257 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -1.6790 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -1.0380 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -0.7852 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 0.0880 -2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 1.3430 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 2.1632 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 1.7319 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 0.4808 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -0.3368 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -0.5778 -1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -0.7181 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -1.3077 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 -1.7838 0.9937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 -0.2034 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 0.6987 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 1.2082 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.8199 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 1.2935 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 -0.0895 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -0.5924 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -2.1235 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -2.4702 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -0.8254 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 1.5640 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 3.6848 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 2.5722 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 0.1742 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -2.4249 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -1.7281 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -0.2791 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 1.6750 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 3.1380 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 2.3727 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 0.1367 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.3078 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -1.3923 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 0.9935 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 1.9113 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 1.9056 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -0.3895 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -1.3100 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 4 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 13 2 0 22 21 1 0 23 22 2 0 24 23 1 0 24 12 2 0 25 22 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 28 1 0 31 25 1 0 31 30 2 0 32 3 1 0 33 3 1 0 34 5 1 0 35 6 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 11 1 0 40 14 1 0 41 14 1 0 42 16 1 0 43 17 1 0 44 18 1 0 45 19 1 0 46 20 1 0 47 23 1 0 48 26 1 0 49 27 1 0 50 29 1 0 51 30 1 0 52 31 1 0 M END > (1223) CEI_2F8P_A_1526 > (1223) -851036.6727871071 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -3.3630 3.0822 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 2.5107 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 1.9687 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 0.4959 1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.4706 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -1.8139 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -2.2137 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -3.5468 1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -1.2528 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 0.0882 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 2.2277 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 1.6807 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.0358 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.7795 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -0.0940 -2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 0.3293 -2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 -0.4887 -2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -1.7387 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -2.1683 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -1.3478 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 0.5750 -1.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.7188 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 1.3120 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 1.7887 0.9883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 0.2034 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 0.6011 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 0.0976 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 -0.8216 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -1.2956 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -1.2186 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.7082 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 2.4769 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 2.1277 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.1708 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -2.5685 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -3.6789 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -1.5576 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 0.8316 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 2.4253 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 0.2721 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.7210 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 1.2993 -3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 -0.1460 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -2.3798 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -3.1422 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -1.6784 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 1.3991 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 1.3264 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 0.4044 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 -1.9151 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 -1.9292 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.0098 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 4 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 13 2 0 22 21 1 0 23 22 2 0 24 23 1 0 24 12 2 0 25 22 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 28 1 0 31 25 1 0 31 30 2 0 32 3 1 0 33 3 1 0 34 5 1 0 35 6 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 11 1 0 40 14 1 0 41 14 1 0 42 16 1 0 43 17 1 0 44 18 1 0 45 19 1 0 46 20 1 0 47 23 1 0 48 26 1 0 49 27 1 0 50 29 1 0 51 30 1 0 52 31 1 0 M END > (1224) CEI_2PSJ_B_502 > (1224) -851042.8059848978 $$$$ RDKit 3D 36 35 0 0 0 0 0 0 0 0999 V2000 -2.4296 0.1068 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 1.0845 0.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0330 2.3986 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -0.6163 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 0.4765 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 -0.8447 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.8535 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 1.4799 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 0.4779 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 0.5145 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 2.2255 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -2.1081 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -2.1033 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -0.2776 1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -0.3801 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 -1.4272 0.1149 P 0 0 1 0 0 5 0 0 0 0 0 0 -3.0672 -0.7819 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 0.5706 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 1.3427 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.8055 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 3.1195 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -1.6084 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -0.5942 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.4423 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 0.3754 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.7742 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -1.5481 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -1.2017 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 1.0561 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 1.7262 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.0380 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 1.5305 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 1.2170 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 2.4607 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -0.4399 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 1.4234 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 9 8 1 0 9 7 1 0 9 6 1 0 9 5 1 0 10 2 1 0 11 3 1 0 14 1 1 0 15 4 1 0 16 15 1 0 16 14 1 0 16 13 1 6 16 12 2 0 17 1 1 0 18 1 1 0 2 19 1 1 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 8 1 0 35 10 1 0 36 11 1 0 M CHG 2 9 1 13 -1 M END > (1225) CH5_6R1B_B_501 > (1225) -731064.3276955062 $$$$ RDKit 3D 48 53 0 0 0 0 0 0 0 0999 V2000 5.9381 1.3417 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 0.6577 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 0.1136 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 0.2556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 -0.1513 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 0.2892 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.9549 1.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 0.9531 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 1.4994 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 0.0243 1.2046 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1245 -1.3499 0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -2.1187 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -1.7937 2.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -3.4675 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -3.3115 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -2.5238 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -2.3177 -2.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -1.9216 -0.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1737 -0.9266 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -3.9608 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.9862 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 2.0019 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 2.8649 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 2.6651 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 3.3548 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 2.7353 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 1.6730 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 1.6462 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 0.8003 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 1.7546 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 0.5586 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -0.4111 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 1.3782 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 2.0289 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 0.0458 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -3.8893 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -4.1456 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -2.7512 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -1.4772 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -0.2645 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -3.6053 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 -3.7138 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -5.0434 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 2.1384 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 3.6527 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5565 2.3457 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 3.4723 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 0.0308 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 4 1 0 9 8 2 0 9 1 1 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 11 1 0 19 18 1 0 19 5 1 0 20 15 1 0 21 10 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 28 24 1 0 29 28 2 0 29 21 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 7 1 0 34 9 1 0 10 35 1 1 36 14 1 0 37 14 1 0 18 38 1 1 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 20 1 0 44 22 1 0 45 23 1 0 46 26 1 0 47 26 1 0 48 29 1 0 M END > (1226) CIA_1XOZ_A_501 > (1226) -825724.6974936456 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 -0.8236 1.0065 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 1.2337 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.4796 -0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 0.0732 0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1175 0.6787 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -1.2005 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 -2.2003 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -1.7019 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -1.0877 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 0.0728 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 0.6991 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.4629 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 -0.1666 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 1.5011 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 0.9835 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 1.5672 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -0.8949 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -1.6923 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -3.0838 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -2.5131 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -2.5548 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -0.9587 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -1.5997 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 1.4092 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 0.1618 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 4 13 1 1 14 5 1 0 15 5 1 0 16 2 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 12 1 0 25 12 1 0 M END > (1227) CIR_1K97_A_502 > (1227) -393375.03430528735 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 0.8231 -1.0065 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -1.4813 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -1.2315 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -0.0735 0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1158 -0.6800 -0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 1.2002 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 2.2006 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 1.7031 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.0875 -0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -0.0725 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -0.6970 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -0.4648 -1.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 0.1663 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -0.9861 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.5017 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -1.5662 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 0.8947 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 1.6914 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 3.0842 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 2.5127 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 2.5564 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.9608 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 1.5984 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -1.4107 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -0.1661 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 4 13 1 1 14 5 1 0 15 5 1 0 16 3 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 12 1 0 25 12 1 0 M END > (1228) CIR_2C6Z_A_1281 > (1228) -393373.9213495848 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 0.8228 -1.0065 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 -1.4800 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -1.2329 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.0737 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1166 -0.6801 -0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 1.2001 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 2.2005 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 1.7027 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 1.0877 -0.2986 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -0.0723 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -0.6972 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -0.4640 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 0.1660 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -1.5015 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -0.9865 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -1.5667 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 0.8946 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 1.6912 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 3.0837 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 2.5135 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 2.5559 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 0.9601 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 1.5987 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -1.4098 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.1647 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 4 13 1 1 14 5 1 0 15 5 1 0 16 3 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 12 1 0 25 12 1 0 M END > (1229) CIR_4GVY_A_403 > (1229) -393374.4436520266 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 0.8230 -1.0066 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -1.2319 1.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 -1.4803 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -0.0737 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1163 -0.6803 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 1.2000 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 2.2004 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 1.7031 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.0879 -0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 -0.0725 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -0.6969 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -0.4650 -1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 0.1661 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 -1.5013 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -0.9875 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -1.5651 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 0.8943 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 1.6911 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 3.0836 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.5134 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 2.5565 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 0.9607 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 1.5978 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -1.4107 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 -0.1659 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 4 13 1 1 14 5 1 0 15 5 1 0 16 2 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 12 1 0 25 12 1 0 M END > (1230) CIR_4JQO_C_402 > (1230) -393373.77462544694 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 0.4542 0.7957 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -0.4301 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -0.4673 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -1.6034 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 0.7344 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 0.7051 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.9470 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 1.9760 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 0.8767 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -0.1399 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.0865 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -0.7808 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -2.8512 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 -1.3460 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.2203 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 2.8552 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 2.9273 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 1.8856 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -1.1752 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 1.1578 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -2.9790 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -2.9787 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -3.5964 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 4 1 0 14 2 1 0 15 6 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 11 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (1231) CIY_4HFN_A_401 > (1231) -384754.61918305716 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 0.4543 -0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 0.4302 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 0.4672 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 1.6033 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -0.7052 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 -1.9471 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 -1.9760 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -0.8765 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 0.1400 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.0864 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 0.7807 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 2.8512 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 1.3460 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 0.2202 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -2.8553 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -2.9272 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -1.8854 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 1.1753 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -1.1578 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 2.9794 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 2.9784 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 3.5962 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 4 1 0 14 2 1 0 15 6 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 11 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (1232) CIY_5FXE_A_602 > (1232) -384754.3388571465 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.4545 0.7949 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.4307 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -0.4671 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -1.6027 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 0.7350 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 0.7062 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 1.9473 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 1.9756 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 0.8756 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 -0.1409 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 0.0863 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 -0.7803 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -2.8511 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -1.3467 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.2190 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 2.8558 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 2.9266 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 1.8845 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 -1.1762 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 1.1580 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -2.9788 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -3.5956 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.9795 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 4 1 0 14 2 1 0 15 6 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 10 1 0 20 11 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (1233) CIY_6HOT_A_404 > (1233) -384750.2178557883 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -3.0367 2.4401 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 1.1594 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 4.4279 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.2276 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -1.8364 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -1.3754 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 0.4388 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 -0.2323 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 1.6737 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -3.2484 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -2.0639 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -0.8214 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 0.2923 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 1.4305 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 0.1617 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 2.3145 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.1613 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -0.0118 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 2.1677 0.0114 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 2.6756 0.4303 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 1.4520 1.8072 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -3.6532 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -1.9153 1.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -2.8411 0.7409 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -1.6734 -0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 3.2380 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -3.8099 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -0.2758 1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 3.3147 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 1.0739 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 5.0060 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 4.9997 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 4.2276 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -2.7268 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -1.9077 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.1334 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -1.2083 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -0.4753 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 1.5287 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -0.7305 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 0.5211 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -4.4594 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -2.5115 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 8 7 2 0 8 6 1 0 9 7 1 0 11 10 1 0 11 4 2 0 13 12 1 0 14 13 1 0 14 1 2 0 15 13 2 0 15 2 1 0 16 2 2 0 16 1 1 0 17 5 1 0 18 17 2 0 18 7 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 12 1 0 23 11 1 0 24 23 2 0 24 22 1 0 25 17 1 0 25 4 1 0 26 16 1 0 26 3 1 0 27 10 2 0 28 4 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 5 1 0 35 6 1 0 36 8 1 0 37 12 1 0 38 12 1 0 39 14 1 0 40 15 1 0 41 18 1 0 42 22 1 0 43 25 1 0 M CHG 2 23 1 28 -1 M END > (1234) CJ2_6F2U_A_402 > (1234) -903693.6305501013 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 1.3719 -0.1919 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 1.3130 1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.5003 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 0.2025 0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.6750 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.8237 -0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -1.3181 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -1.0595 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 0.0644 0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7623 -1.0842 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -0.9832 0.3606 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8022 -2.3255 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -2.4527 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 0.1791 -0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1333 0.2892 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 1.4772 -0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5931 2.5029 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 1.2810 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1901 2.4546 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 0.6968 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.0053 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.5289 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 0.2932 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 -0.7970 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -3.1341 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -2.4263 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -1.6508 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -0.0222 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 1.1371 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 1.7245 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 3.2207 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 1.0695 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 2.4375 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 9 1 0 19 18 1 0 20 4 1 0 21 7 1 0 22 8 1 0 9 23 1 1 11 24 1 1 25 12 1 0 26 12 1 0 27 13 1 0 14 28 1 6 29 15 1 0 16 30 1 1 31 17 1 0 18 32 1 6 33 19 1 0 M END > (1235) CJB_3BCS_A_998 > (1235) -644010.492791732 $$$$ RDKit 3D 53 55 0 0 0 0 0 0 0 0999 V2000 2.5866 1.4593 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 0.6233 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 1.0606 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 0.2609 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 -0.9955 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -1.4262 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 -0.6327 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -1.1300 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -1.8508 1.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -1.2633 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -1.9937 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.3260 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -3.3922 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -1.2694 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -2.1859 -0.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -1.9695 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -0.8804 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 -1.6257 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 0.0556 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 0.6548 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 0.0586 0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 1.9947 0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 2.8889 0.0358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0860 4.2617 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 4.2255 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 2.9580 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 1.8631 0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 0.9498 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 2.0402 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3196 0.6164 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 -1.6302 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -2.3975 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.2910 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.8054 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -2.8287 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -4.3040 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -2.9227 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 -0.7778 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 0.0681 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -1.1322 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 -0.6560 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 -1.5890 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 -2.3799 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 2.3985 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 2.4789 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 4.6276 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 4.9541 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 3.5483 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 3.8959 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 5.2181 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 3.8534 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 3.0158 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.0885 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 11 1 0 15 14 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 14 2 0 20 19 1 0 21 20 2 0 21 10 1 0 22 20 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 23 1 0 27 26 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 13 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 18 1 0 44 22 1 0 23 45 1 6 46 24 1 0 47 24 1 0 48 25 1 0 49 25 1 0 50 25 1 0 51 26 1 0 52 26 1 0 53 27 1 0 M END > (1236) CK9_2A0C_X_500 > (1236) -765277.1629583013 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 2.0073 0.9081 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.2973 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 -1.1347 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -0.9256 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -2.1916 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 0.0472 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.6709 0.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 0.2294 0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7839 1.2773 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2972 1.4066 -0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9556 0.0280 -0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2601 -0.9603 0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8177 -2.3827 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -2.5154 0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 2.5263 -0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 2.2670 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 0.0914 -0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.0061 0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 1.8097 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.3761 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -1.5245 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -1.7324 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -2.8458 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -2.7774 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 1.2902 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 0.6029 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 0.9221 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 1.7963 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -0.3207 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.6298 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -3.0784 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 -2.6445 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -1.7868 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 2.6519 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 3.0161 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 0.8594 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 3 1 0 6 4 1 0 6 1 1 0 7 2 1 0 7 1 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 9 1 0 16 10 1 0 17 11 1 0 18 12 1 0 18 8 1 0 19 1 2 0 20 2 2 0 21 4 1 0 22 5 1 0 23 5 1 0 24 5 1 0 25 7 1 0 8 26 1 1 9 27 1 6 10 28 1 1 11 29 1 6 12 30 1 1 31 13 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 16 1 0 36 17 1 0 M END > (1237) CKB_3BD7_A_998 > (1237) -668700.0608070337 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -3.9152 -1.0536 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -0.6210 0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4754 0.7532 -0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4661 1.7645 0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0463 1.2340 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9536 -0.1767 0.5605 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6024 -0.7347 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 2.1246 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 2.9891 -0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 1.1731 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 -1.6837 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4979 -1.5304 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -0.0858 0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 -0.9891 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 -2.1456 -0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -1.9768 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -0.6970 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -1.6607 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -1.3819 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -0.1370 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 0.8222 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.5478 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 0.1568 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -0.7959 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3499 -0.5181 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8043 0.7124 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8952 1.6657 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 1.3926 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 -0.5326 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 0.6668 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 1.8914 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.1486 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -0.0725 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 1.6828 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 3.5545 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8359 2.1119 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 -2.6704 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -1.6431 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 -0.6018 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -2.6993 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 -2.6198 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -2.1274 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.7836 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 1.2877 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -1.7512 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0544 -1.2639 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 0.9275 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 2.6258 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 2.1338 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 5 1 0 9 4 1 0 10 3 1 0 11 2 1 0 12 11 1 0 13 7 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 7 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 2 29 1 1 3 30 1 6 4 31 1 1 5 32 1 6 6 33 1 1 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 22 1 0 45 24 1 0 46 25 1 0 47 26 1 0 48 27 1 0 49 28 1 0 M END > (1238) CKW_6F3S_A_902 > (1238) -825838.4521439315 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -4.0036 -1.0853 0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -0.7194 0.2717 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6631 0.5659 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7329 1.6902 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2781 1.2343 -0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1124 -0.0985 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7223 -0.5912 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 2.2359 0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 2.8278 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 0.9227 -0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2227 -1.8932 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -1.7798 0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.1420 0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -0.7319 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -1.9525 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -1.8552 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 -0.3488 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 0.9668 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 1.3535 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 0.4098 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -0.9160 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -1.3014 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 0.5211 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -0.7347 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -1.7348 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 1.6045 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 1.4206 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 0.1795 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7543 -0.9089 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5848 -0.5370 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 0.3833 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 1.9125 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 1.0534 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 0.1041 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 1.8573 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 3.4571 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1057 1.8304 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -2.8185 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1456 -1.9593 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8523 -0.8848 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -2.6392 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 1.6763 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 2.3724 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -2.3123 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -2.1542 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -2.5691 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3204 2.5718 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7536 2.2527 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 0.0586 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1613 -1.8729 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 5 1 0 9 4 1 0 10 3 1 0 11 2 1 0 12 11 1 0 13 7 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 7 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 2 0 25 21 1 0 25 24 1 0 26 23 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 2 30 1 1 3 31 1 6 4 32 1 1 5 33 1 6 6 34 1 1 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 16 1 0 42 18 1 0 43 19 1 0 44 22 1 0 45 25 1 0 46 25 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 29 1 0 M END > (1239) CKZ_6F3R_A_902 > (1239) -849775.749968956 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.6694 -1.1048 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -1.8635 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -1.4633 0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 -0.1584 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 0.7493 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.1935 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 0.9527 -1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.3258 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 2.0099 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 1.8747 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 0.5852 0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -3.1686 0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.0685 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.6442 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -0.9104 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 0.3940 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.1111 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 1.3773 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 1.0239 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -0.6186 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 2.6801 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 0.2421 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -3.7949 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -3.5211 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -0.5786 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -0.0195 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -1.5862 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -1.4075 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 -1.5783 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 1.0393 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 0.1886 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 2.0538 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 0.4908 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 1.8793 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 2.0371 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 5 1 0 10 9 2 0 11 10 1 0 11 4 1 0 12 2 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 13 1 0 19 8 1 0 20 8 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 14 1 0 28 15 1 0 29 15 1 0 30 16 1 0 31 16 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 M END > (1240) CMG_1H1P_A_1298 > (1240) -512741.8727008323 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 3.0628 1.4384 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -1.3733 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 0.6309 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -0.7837 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 1.2530 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -1.5256 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -0.8987 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 1.6832 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 -1.5157 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -1.4526 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.4057 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 0.5010 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 1.1874 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 2.3975 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 0.5070 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7624 -1.7233 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -2.5021 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 2.3306 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -2.6029 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 3 2 0 6 4 1 0 7 6 2 0 8 1 2 0 9 2 2 0 10 4 2 0 10 2 2 0 11 3 1 0 11 1 2 0 12 7 1 0 12 5 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 7 1 0 17 16 3 0 18 5 1 0 19 6 1 0 M CHG 4 10 1 13 1 14 -1 15 -1 M END > (1241) CNI_3T9U_B_400 > (1241) -542512.7059055711 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -2.7420 1.1132 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 0.9066 -0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5859 -0.2277 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8115 -1.5083 0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3090 -1.2276 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9902 -0.0268 -0.6095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5463 0.3043 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -2.3799 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 -2.5011 1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 -0.4303 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 2.2292 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 2.2374 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -0.5622 -0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 0.1983 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 1.4820 -0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 1.5420 -0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -0.4197 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 -1.7595 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -2.4501 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -1.8000 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 -0.4327 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.2822 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 0.2417 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 1.5655 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.2701 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 1.6466 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 0.6294 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 0.0537 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 -1.8286 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 -0.9502 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -0.3314 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -2.1321 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -3.2316 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1744 -1.2737 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 3.0405 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 2.4135 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5838 1.4203 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 2.4103 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.2754 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -3.4973 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -2.3225 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 -0.3151 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 2.0745 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 3.3164 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 2.1902 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 5 1 0 9 4 1 0 10 3 1 0 11 2 1 0 12 11 1 0 13 7 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 7 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 21 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 22 1 0 2 27 1 6 3 28 1 1 4 29 1 6 5 30 1 1 6 31 1 6 32 8 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 16 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 23 1 0 43 24 1 0 44 25 1 0 45 26 1 0 M END > (1242) CNK_6F3U_A_903 > (1242) -777224.444455242 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.6303 0.2717 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 1.2418 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 0.1831 -0.8587 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.4678 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 1.4691 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 1.9463 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 0.8849 0.6450 S 0 0 0 0 0 6 0 0 0 0 0 0 3.8131 -0.8929 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.2178 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 0.7485 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -0.1093 1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 1.6215 0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 1.0034 -1.5777 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4063 -0.1288 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 2.2553 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -0.1132 0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 2.2466 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -1.3600 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 1.0714 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -1.9735 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 1.1988 2.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -1.4699 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -3.0303 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -2.0266 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -3.5850 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -3.0874 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 -1.2217 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 2.2277 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 2.0120 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 2.9239 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -1.8660 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.8905 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -0.7046 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -0.7827 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.0400 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -1.0912 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 0.0220 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 2.2379 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 3.1785 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -2.0484 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -1.1111 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.6467 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -3.4386 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.6367 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -4.4128 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -3.5372 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 1 0 7 6 1 0 7 3 1 0 8 3 1 0 9 4 2 0 10 9 1 0 10 5 2 0 11 7 2 0 12 7 2 0 13 10 1 0 14 13 1 0 15 13 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 1 0 21 19 2 0 22 20 2 0 23 20 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 4 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 13 35 1 6 36 14 1 0 37 14 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 25 1 0 46 26 1 0 M END > (1243) CP8_1UTT_A_1266 > (1243) -969820.2466134364 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 4.6645 -0.8654 -1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -0.8816 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -1.0124 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -0.5502 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 0.7396 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 1.2831 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.4527 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 0.9292 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.0814 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 0.6674 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 1.4459 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 0.5283 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -0.7449 -1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 -0.5211 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 -0.0144 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -1.2840 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -2.1624 0.2129 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -1.7904 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 -0.9390 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -1.5139 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -2.6947 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 2.6995 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 3.5902 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 3.4620 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 1.4534 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 1.9809 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 2.0444 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 2.1247 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 0.2957 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 1.0078 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -1.3470 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -1.2575 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 -1.4563 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 0.2139 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 0.6816 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -0.8369 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -2.8476 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 3.0365 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 3.1200 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 4.5076 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 4.2917 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 2.8998 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 10 1 0 16 9 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 7 1 0 20 19 1 0 20 4 1 0 21 20 2 0 22 6 1 0 23 22 1 0 24 23 1 0 24 22 1 0 25 5 1 0 26 8 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 18 1 0 38 22 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 24 1 0 M CHG 2 3 -1 13 1 M END > (1244) CPF_4BVV_A_1081 > (1244) -721049.0666141567 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 1.2293 -0.8536 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -0.0736 -0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.2883 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.9799 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -0.6381 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 1.8238 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.0755 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 1.4966 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 2.2515 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -2.0889 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -2.2167 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.7953 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -1.2948 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6766 -0.0298 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 0.4202 1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 0.4811 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -2.1438 0.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 -0.2276 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -1.7374 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 2.9738 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -2.7383 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -2.3184 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -2.5788 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.9155 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -0.6197 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 -0.5845 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.8470 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -1.5503 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 1.3512 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -2.6422 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 3 2 0 7 5 2 0 8 7 1 0 8 4 1 0 9 8 2 0 10 5 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 1 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 13 1 0 18 1 1 0 19 1 1 0 20 4 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 12 1 0 13 27 1 6 28 17 1 0 29 16 1 0 30 17 1 0 M END > (1245) CPW_1SYH_A_501 > (1245) -536339.0715263623 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.6273 2.6459 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 2.3946 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.0698 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.0503 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.3140 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 1.6319 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 0.6974 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 1.2812 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 0.8544 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -0.1591 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -0.7423 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -0.3377 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 1.2583 -1.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 0.5465 -1.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -0.3017 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 -1.2581 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 3.5415 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -0.8490 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 -0.5858 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 -1.5763 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 -1.5984 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 -1.1764 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -1.9483 0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0592 -2.7040 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8565 -1.0467 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -0.9749 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 3.6648 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -0.9774 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 1.8716 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 2.0456 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -1.5204 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -0.7981 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 3.2219 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 4.3127 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 3.9888 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 0.3218 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 -2.5101 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -0.8362 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 -2.5542 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -1.8409 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 -0.1303 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -3.3919 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 -2.8870 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1322 -2.9232 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6073 -1.7264 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1971 -0.0239 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7396 -1.2252 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -1.6263 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -1.1438 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 0.0575 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 9 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 2 1 0 18 5 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 20 1 0 23 18 2 0 24 16 1 0 25 16 1 0 26 16 1 0 27 1 1 0 28 4 1 0 29 6 1 0 30 8 1 0 31 11 1 0 32 12 1 0 33 17 1 0 34 17 1 0 35 17 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 24 1 0 43 24 1 0 44 24 1 0 45 25 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 26 1 0 50 26 1 0 M END > (1246) CQ0_3S3I_A_1 > (1246) -696329.8817000403 $$$$ RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 -0.1431 0.4774 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 1.3761 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -1.8771 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 2.7586 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -2.6679 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 1.9889 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 3.6272 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 3.1429 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -4.0133 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -1.5231 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.4547 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.1174 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -0.5468 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 0.8760 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 1.7821 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 0.6677 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -0.4635 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -0.1940 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 -1.3795 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 -2.3936 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 1.0273 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 1.8819 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -0.5020 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -2.4269 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 3.1209 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 3.0009 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.6921 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 3.8241 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -4.7674 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -4.1353 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 -4.1338 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -0.6915 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 1.4168 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 -1.4859 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -3.4183 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 2 0 7 4 1 0 8 7 2 0 9 5 1 0 10 5 1 0 11 5 2 0 12 11 1 0 13 12 1 0 13 10 2 0 14 13 1 0 14 2 1 0 15 14 2 0 15 8 1 0 16 1 1 0 17 16 2 0 17 3 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 3 2 0 21 18 2 0 21 6 1 0 22 16 1 0 22 6 2 0 23 1 1 0 24 3 1 0 25 4 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 9 1 0 32 12 1 0 33 15 1 0 34 19 1 0 35 20 1 0 M END > (1247) CQU_3CQU_A_999 > (1247) -604536.8151189337 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -1.1665 -0.5563 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.0193 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 0.9951 -1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 0.1833 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -0.3972 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -1.4212 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -1.9991 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -1.5535 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -2.1339 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -3.4796 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 -4.6826 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -3.5600 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -1.4672 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -2.3596 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -0.0408 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 0.8393 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 2.2061 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 3.1234 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 3.5673 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 2.7193 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 1.2966 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 4.0685 0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 1.8612 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.4172 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 0.4855 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -0.2884 -0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.2036 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -1.7383 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -2.7766 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -5.3813 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -5.1955 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -4.3895 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -4.3903 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 0.4386 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 4.0028 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 2.6047 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 4.2081 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 4.1230 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 2.7026 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 0.5033 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 2.2367 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 4.2657 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 2.2467 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 2.1924 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7352 1.6699 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.2239 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 9 1 0 14 13 2 0 14 12 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 2 0 21 3 1 0 22 20 1 0 23 20 1 0 24 21 1 0 24 4 1 0 25 23 2 0 25 15 1 0 26 25 1 0 27 1 1 0 28 6 1 0 29 7 1 0 30 11 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 16 1 0 35 18 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 19 1 0 40 21 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 24 1 0 46 26 1 0 M END > (1248) CT5_2BRC_A_1215 > (1248) -743840.0350659644 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.6388 1.3875 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 1.7906 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.6149 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 1.0379 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -0.1173 0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0995 0.1988 0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 1.4429 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 1.6919 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 0.5833 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 -0.6333 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -0.9018 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.0081 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 0.7392 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -1.0789 -0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0864 -2.3658 0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.4403 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3593 -1.3517 -0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 0.5525 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 2.2301 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 2.5561 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 0.1235 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -0.6351 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 2.2041 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 2.6807 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 -0.0686 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 1.6397 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -1.0940 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -2.6747 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 0.0709 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -2.1568 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1249) CTN_2FR6_D_1004 > (1249) -559601.1436567393 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.6390 1.3877 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 1.7909 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.6154 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0619 1.0384 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -0.1171 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0995 0.1987 -0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 1.4427 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 1.6917 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 0.5832 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -0.6334 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -0.9019 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -2.0082 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 0.7391 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -1.0789 0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0863 -2.3658 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -0.4407 0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3599 -1.3521 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 0.5521 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 2.2297 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 2.5570 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 0.1245 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -0.6345 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 2.2040 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 2.6804 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -0.0686 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 1.6396 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 -1.0939 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 -2.6743 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 0.0698 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -2.1572 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 6 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 1 30 17 1 0 M END > (1250) CTN_2V34_A_1269 > (1250) -559603.3627998197 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.6396 1.3866 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.7902 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.6148 0.4288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0620 1.0383 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -0.1169 0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0995 0.1989 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 1.4427 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 1.6914 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.5831 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -0.6333 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -0.9017 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -2.0077 0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 0.7388 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -1.0788 -0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0869 -2.3654 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.4400 -0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3593 -1.3512 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 0.5520 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 2.2294 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 2.5561 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 0.1229 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -0.6344 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 2.2039 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 2.6799 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 -0.0688 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 1.6391 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -1.0948 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -2.6742 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 0.0716 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -2.1563 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1251) CTN_3IVE_A_603 > (1251) -559597.4349279662 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.6395 1.3864 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.7902 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.6149 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0619 1.0383 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -0.1170 0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0997 0.1989 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 1.4426 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 1.6914 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 0.5829 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -0.6334 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -0.9017 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -2.0078 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 0.7388 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -1.0788 -0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0871 -2.3654 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -0.4399 -0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3596 -1.3509 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 0.5517 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 2.2297 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 2.5559 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 0.1231 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -0.6344 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 2.2038 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 2.6798 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6129 -0.0687 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 1.6391 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -1.0948 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -2.6742 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.0719 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -2.1563 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1252) CTN_3QHD_A_165 > (1252) -559598.3193080425 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.6389 -1.3873 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -1.7906 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -0.6150 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0620 -1.0380 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.1173 0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0995 -0.1987 0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -1.4426 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -1.6916 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -0.5833 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 0.6333 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 0.9019 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 2.0081 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 -0.7392 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 1.0789 -0.4501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0866 2.3657 0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 0.4402 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3596 1.3514 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -0.5521 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -2.2301 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -2.5562 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -0.1235 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.6351 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -2.2038 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -2.6802 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 0.0682 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -1.6399 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 1.0942 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 2.6745 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.0711 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 2.1563 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1253) CTN_3T80_A_401 > (1253) -559600.4318640699 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.6396 -1.3864 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -1.7902 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -0.6150 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0621 -1.0385 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 0.1167 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0996 -0.1990 -0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -1.4427 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -1.6915 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -0.5831 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 0.6333 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 0.9016 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.0076 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -0.7387 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 1.0785 0.4508 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0859 2.3654 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 0.4403 0.7008 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3594 1.3519 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -0.5517 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -2.2295 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -2.5561 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -0.1235 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 0.6343 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -2.2040 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -2.6800 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 0.0692 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4124 -1.6388 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 1.0933 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 2.6736 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -0.0709 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 2.1568 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 6 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 1 30 17 1 0 M END > (1254) CTN_3TKA_A_500 > (1254) -559598.7753292843 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.6383 -1.3869 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -1.7904 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -0.6146 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0623 -1.0376 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 0.1175 -0.5924 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0995 -0.1989 -0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -1.4432 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.6922 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -0.5832 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 0.6336 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 0.9020 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.0082 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 -0.7390 0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 1.0793 0.4482 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0878 2.3656 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 0.4397 0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3585 1.3503 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.5520 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -2.2310 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -2.5552 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -0.1225 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 0.6352 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -2.2047 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -2.6812 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6108 0.0694 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 -1.6392 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 1.0959 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 2.6757 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.0724 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 2.1555 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 6 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 1 30 17 1 0 M END > (1255) CTN_3W34_A_301 > (1255) -559593.2459982487 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.6382 -1.3876 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -1.7905 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.6144 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0624 -1.0372 0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.1177 0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0994 -0.1988 0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -1.4430 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -1.6922 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -0.5835 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 0.6333 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.9019 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 2.0082 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -0.7394 -0.4881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 1.0794 -0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0874 2.3658 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 0.4400 -0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3584 1.3507 -0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 -0.5535 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -2.2308 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 -2.5553 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.1222 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.6357 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -2.2044 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -2.6812 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 0.0687 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 -1.6399 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 1.0956 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 2.6755 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -0.0722 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 2.1562 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1256) CTN_4JS1_A_510 > (1256) -559602.257166045 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.6380 -1.3873 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -1.7904 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.6143 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0625 -1.0370 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.1179 0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0994 -0.1988 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -1.4432 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -1.6924 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.5835 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 0.6334 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.9019 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 2.0082 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -0.7393 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 1.0793 -0.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0876 2.3658 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 0.4397 -0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3582 1.3504 -0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 -0.5525 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -2.2310 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -2.5551 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -0.1220 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 0.6361 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -2.2046 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -2.6814 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 0.0689 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -1.6398 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 1.0955 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 2.6759 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -0.0727 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 2.1557 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (1257) CTN_4LBX_B_402 > (1257) -559607.5434699738 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.6399 1.3860 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 1.7901 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 0.6151 -0.4288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0619 1.0386 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -0.1166 -0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0996 0.1990 -0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 1.4426 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 1.6912 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 0.5829 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -0.6334 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -0.9017 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -2.0076 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 0.7385 0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -1.0786 0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0868 -2.3652 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -0.4399 0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3595 -1.3512 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 0.5509 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 2.2294 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 2.5560 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 0.1232 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -0.6341 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 2.2039 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 2.6796 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -0.0692 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.6387 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -1.0943 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -2.6739 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 0.0715 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -2.1563 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 6 23 7 1 0 24 8 1 0 25 13 1 0 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 1 30 17 1 0 M END > (1258) CTN_4NWI_B_402 > (1258) -559600.4751391117 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.6398 -0.8854 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 1.8540 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 0.9807 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -0.0759 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -0.7095 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.2716 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 0.7816 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 1.3998 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.9989 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 -2.2315 0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -0.2219 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -0.1593 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 1.2099 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 1.1505 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 1.9024 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 -0.7799 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -2.2104 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 2.9072 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 1.4718 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -0.4112 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -1.5417 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 1.0951 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 2.2114 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 1.6563 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 1.2855 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -1.7175 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -2.5793 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 6 1 0 10 9 2 0 11 9 1 0 11 1 2 0 12 1 1 0 13 12 2 0 13 2 1 0 14 11 1 0 14 2 2 0 15 13 1 0 16 12 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 7 1 0 23 8 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 17 1 0 M END > (1259) CUH_6F69_B_300 > (1259) -503808.9863600763 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 3.5108 -0.3503 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 0.3901 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 0.1331 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 1.6308 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 1.3566 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 2.0779 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -1.5364 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -0.3418 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -1.3711 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 0.9632 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -1.0895 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 1.2207 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 0.2105 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -2.2204 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 2.6426 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 -2.5197 -1.5376 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 -3.3535 0.3196 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 -1.9514 0.3087 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 2.8465 0.1747 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 3.5081 -0.3822 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 3.0315 1.6674 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 -1.4878 0.7976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.6709 -0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -0.2981 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -2.5758 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 2.1966 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 1.7533 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 3.0254 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -2.3920 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.7706 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 0.4241 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -1.6375 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -3.2374 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 3 1 0 6 5 2 0 6 4 1 0 7 1 1 0 9 8 2 0 10 8 1 0 11 9 1 0 12 10 2 0 13 12 1 0 13 11 2 0 14 11 1 0 15 12 1 0 16 14 1 0 17 14 1 0 18 14 1 0 19 15 1 0 20 15 1 0 21 15 1 0 22 7 2 0 23 8 1 0 23 3 1 0 24 22 1 0 24 2 1 0 25 7 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 9 1 0 30 10 1 0 31 13 1 0 32 23 1 0 33 25 1 0 M END > (1260) CVN_6F78_B_401 > (1260) -901345.323510651 $$$$ RDKit 3D 63 67 0 0 0 0 0 0 0 0999 V2000 -0.3780 2.8795 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 -0.1953 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 2.0132 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 0.7594 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 0.8363 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.6193 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 1.6666 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 1.1730 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 3.1861 -0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 4.1818 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 3.1130 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 2.9620 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 1.7150 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 0.5755 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -0.6098 0.8769 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -0.7002 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 0.3615 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 1.6048 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 2.7459 0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 1.8298 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 5.2145 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 6.5060 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 4.2579 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -0.3700 0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.1119 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.2360 0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -2.6467 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -3.0046 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -3.4210 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -3.7544 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -3.5319 2.5909 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.9218 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -2.5411 -1.9868 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -3.2331 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -3.6618 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -4.0211 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -4.0239 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -2.6314 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -2.2742 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5705 -0.5342 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 2.7155 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0904 1.8478 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 4.1657 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 2.4999 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 2.8587 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 0.5836 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -1.6767 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 0.2391 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 3.5919 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 7.1667 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 6.8147 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 6.5616 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 5.1938 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -2.1639 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -2.9125 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -3.1979 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -4.0877 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -3.1305 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -4.6567 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -4.4769 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 -2.6649 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -1.8829 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -1.9576 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 3 1 0 6 4 1 0 7 4 2 0 8 7 1 0 8 2 2 0 9 3 2 0 10 1 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 19 1 1 0 20 3 1 0 20 1 2 0 21 10 1 0 22 21 1 0 23 10 2 0 23 9 1 0 24 5 2 0 25 6 2 0 25 2 1 0 26 24 1 0 26 6 1 0 27 26 1 0 28 27 1 0 29 28 2 0 30 29 1 0 31 29 1 0 32 28 1 0 33 32 1 0 34 32 2 0 35 34 1 0 35 30 2 0 36 35 1 0 37 36 1 0 38 37 1 0 39 38 1 0 40 2 1 0 41 7 1 0 42 8 1 0 43 11 1 0 44 11 1 0 45 11 1 0 46 14 1 0 47 16 1 0 48 17 1 0 49 19 1 0 50 22 1 0 51 22 1 0 52 22 1 0 53 23 1 0 54 25 1 0 55 27 1 0 56 27 1 0 57 30 1 0 58 34 1 0 59 37 1 0 60 37 1 0 61 38 1 0 62 38 1 0 63 39 1 0 M END > (1261) CVQ_6F7B_A_1101 > (1261) -1175742.2564967491 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.0221 2.9498 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 2.3764 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 1.0085 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5298 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -1.4177 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -0.5412 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 0.0185 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.2221 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 0.7493 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -0.1088 -0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9093 2.1581 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 0.7841 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 0.2074 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -1.2553 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -1.5123 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -0.1224 -1.3824 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 1.8870 -0.8745 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.1450 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -0.4564 2.7617 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -1.7626 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -2.0256 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 4.0189 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 2.9992 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 0.5349 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -2.1926 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -2.6748 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -3.4842 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.6544 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.1765 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -2.3747 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -0.8888 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 0.1864 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 0.9788 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 0.3033 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 2.6047 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 8 7 2 0 9 8 1 0 11 1 1 0 12 11 2 0 12 10 1 0 13 12 1 0 13 3 2 0 14 13 1 0 15 10 1 0 15 5 1 0 15 4 1 0 16 9 1 0 17 9 1 0 18 10 1 0 18 8 1 0 18 6 1 0 19 7 1 0 19 6 2 0 20 14 2 0 21 15 1 0 21 14 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 9 1 0 10 34 1 6 35 11 1 0 M END > (1262) CWA_6B7E_B_201 > (1262) -652858.8791029354 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 0.3707 1.1652 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 0.6672 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 0.4685 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 0.8439 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -0.3597 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 -1.7589 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 -0.5494 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 1.3214 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -0.3995 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -0.2852 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -0.3653 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.3646 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 -1.3450 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.8823 0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 -1.3849 -0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.9047 0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 1.5841 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 0.0622 1.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 0.6566 -0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 1.8392 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -1.3905 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -1.8307 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -2.7426 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 -1.6111 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 -0.1137 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -0.0646 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 0.7389 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 2.1490 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 -1.3132 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 0.4580 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 -0.3743 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -2.1635 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.1107 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 2.5269 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 2.4099 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 7 5 1 0 8 3 1 0 10 2 1 0 11 9 1 0 12 11 2 0 13 12 1 0 13 10 2 0 14 6 1 0 14 3 1 0 15 14 1 0 15 5 2 0 16 8 1 0 16 1 1 0 17 2 1 0 17 1 1 0 18 10 1 0 18 1 2 0 19 11 1 0 19 2 2 0 20 4 1 0 21 6 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 9 1 0 32 12 1 0 33 13 1 0 34 16 1 0 35 17 1 0 M END > (1263) CWP_6B7C_B_201 > (1263) -523418.8797224243 $$$$ RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 -0.3684 -2.1949 0.5056 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9374 -1.0103 1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3972 0.2113 0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5221 1.4608 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6483 -0.4728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5411 0.4946 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -0.8320 -1.0712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0748 -1.9472 0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1752 -1.4470 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 -0.8538 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 0.5027 0.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4510 2.8476 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 2.2456 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.8221 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 1.8866 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 1.0469 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -2.7193 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 -3.1583 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.2164 -2.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 1.4911 1.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 0.1700 -1.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -0.0156 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 0.0621 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.4377 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 0.6091 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -3.0187 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -0.7018 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -0.0744 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.4582 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 2.3379 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -0.7699 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -1.6578 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -1.0428 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -2.5297 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 -0.7383 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -1.4573 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 3.5914 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 3.3274 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 2.2594 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 2.7801 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 1.8587 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 1.1470 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 2.8665 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 2.0417 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 1.1653 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -1.9466 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -3.4913 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 -3.1661 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -3.0138 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -1.0829 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 1.1751 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -1.0664 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -0.6029 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 1.0726 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -0.2405 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 -0.2356 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 0.4529 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 1.4391 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 0.6911 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 1.5853 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 -0.1342 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 9 1 0 11 10 1 0 11 3 1 0 12 5 1 0 13 12 1 0 14 13 1 0 14 6 2 0 5 15 1 6 16 11 1 0 17 1 1 0 18 8 1 0 19 7 1 0 11 20 1 1 21 16 1 0 22 14 1 0 23 22 1 0 24 22 1 0 25 21 1 0 1 26 1 1 2 27 1 1 3 28 1 6 29 4 1 0 30 4 1 0 7 31 1 6 8 32 1 1 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 15 1 0 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 17 1 0 49 18 1 0 50 19 1 0 51 20 1 0 52 22 1 0 53 23 1 0 54 23 1 0 55 23 1 0 56 24 1 0 57 24 1 0 58 24 1 0 59 25 1 0 60 25 1 0 61 25 1 0 M END > (1264) CX7_3SP5_A_232 > (1264) -705035.890947105 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 0.0129 1.0414 -2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.3388 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -1.0467 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 0.8301 -0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -1.9230 -1.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -1.7662 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -1.6225 -2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -3.0804 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -3.0312 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -1.2104 0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -1.9444 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 0.1169 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 0.6237 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 2.2484 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.1776 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 2.8136 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 1.7111 0.9448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 0.5312 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 1.9845 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 0.3955 2.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.4742 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -1.7842 1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -0.2740 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -2.2880 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 -1.4135 0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 0.9300 0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 1.1567 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 3.0943 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -2.3211 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -0.6076 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -1.6929 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -3.9579 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -1.5361 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 -1.8321 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -2.9875 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 2.4179 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 2.4441 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 4.1825 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 3.1968 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 2.4965 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 3.6820 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -2.2625 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -3.2993 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 2.0390 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 0.2751 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 1.3327 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 3 1 0 6 3 2 0 7 5 1 0 8 5 1 0 9 8 2 0 9 6 1 0 10 6 1 0 11 10 1 0 12 10 1 0 12 4 1 0 13 12 2 0 14 4 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 18 2 0 21 18 1 0 22 21 1 0 23 21 2 0 24 22 1 0 25 24 2 0 25 23 1 0 26 23 1 0 26 19 1 0 27 26 1 0 28 19 2 0 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 11 1 0 34 11 1 0 35 11 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 42 22 1 0 43 24 1 0 44 27 1 0 45 27 1 0 46 27 1 0 M END > (1265) CX9_2YBU_D_1398 > (1265) -853733.325660752 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9952 -0.6261 -0.0844 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.9976 -0.7117 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -0.7437 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -1.4733 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 1.1146 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 2.0459 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 2.1081 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.8102 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.7962 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 1.1700 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 0.1127 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -1.2547 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -1.6440 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -0.5976 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.3195 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 1.1375 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 3.0583 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 1.7010 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 2.4031 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 2.8663 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 0.3189 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 0.0808 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 1.5286 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 1.2596 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 2.1433 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 0.3981 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 0.0524 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -1.2231 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -2.0012 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -2.6119 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.7444 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 -0.8700 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -0.5668 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1266) CXS_1N0X_H_1201 > (1266) -648511.418757579 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9948 0.6258 0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 0.9949 0.7131 1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 1.4727 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 0.7417 -1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -1.1152 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -2.0455 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 -2.1075 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -0.8095 -0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -0.7956 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 0.5985 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.6444 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 1.2544 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -0.1134 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 -1.1701 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 -1.1372 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -1.3218 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.7000 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -3.0581 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -2.8656 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.4025 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -0.0817 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.3167 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -1.5276 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 0.5678 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 0.8713 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 2.6124 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 1.7451 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 1.2228 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 2.0004 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -0.3993 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.0532 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -2.1436 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -1.2592 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1267) CXS_1RZL_A_201 > (1267) -648510.9414338566 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9947 0.6252 0.0837 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1403 1.4714 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.7416 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 0.7131 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -1.1162 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -2.0455 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -2.1079 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -0.8090 -0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -0.7935 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 0.6020 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 1.6454 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 1.2537 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 -0.1158 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -1.1698 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -1.1386 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -1.3233 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.6987 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -3.0582 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -2.8641 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -2.4055 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -0.0834 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.3149 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -1.5237 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 0.5731 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 0.8761 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 2.6146 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 1.7445 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 1.2243 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 1.9977 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.4029 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -0.0578 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 -2.1448 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 -1.2567 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1268) CXS_2BJ0_D_1204 > (1268) -648523.8174015199 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9936 0.6266 0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1380 1.4747 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 0.7429 -1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.7120 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -1.1136 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -2.0458 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -2.1088 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -0.8113 -0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.7985 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.5941 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 1.6431 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 1.2564 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -0.1098 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -1.1697 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -1.3189 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -1.1351 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -3.0579 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -1.7015 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -2.4036 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -2.8673 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.3188 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2795 -0.0827 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -1.5328 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 0.8647 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.5622 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 1.7444 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 2.6101 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 2.0047 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.2240 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -0.0483 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 -0.3934 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -1.2602 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -2.1420 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1269) CXS_2DD7_B_501 > (1269) -648511.9176266779 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9925 0.6267 -0.0835 S 0 0 0 0 0 6 0 0 0 0 0 0 0.9924 0.7119 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 1.4749 -0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 0.7426 1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -1.1136 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -2.0457 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -2.1095 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 -0.8118 0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -0.7988 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 -1.1692 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -0.1092 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 1.2571 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.6430 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 0.5938 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -1.3192 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.1347 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 -3.0577 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -1.7007 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.4055 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -2.8673 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -0.3180 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -0.0845 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -1.5333 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -1.2589 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -2.1418 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -0.3922 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -0.0481 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 1.2253 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 2.0055 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 2.6100 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 1.7441 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 0.8638 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 0.5622 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1270) CXS_2HL6_A_280 > (1270) -648510.799630076 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 2.5288 -0.5202 0.1633 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4888 -1.1867 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -1.2115 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -0.3950 1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 1.1403 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 2.0712 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 1.8089 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 0.5360 -0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 0.3011 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 1.0844 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 0.7751 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3942 -0.7198 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -1.5078 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -1.1977 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.0046 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 1.4691 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.1036 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 1.9649 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 1.7867 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 2.6527 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.4115 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -0.6654 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 0.6053 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 2.1577 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 0.8039 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 1.0965 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 1.3341 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 -0.9313 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 -1.0292 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -1.2434 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -2.5776 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.5081 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -1.7532 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 2 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M END > (1271) CXS_2VXV_H_1215 > (1271) -648547.7729946723 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -2.1476 0.5717 -0.1327 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.2621 0.7575 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 1.3220 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.8397 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -1.1977 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -2.0530 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -2.0717 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -0.7655 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -0.7321 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -1.1614 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 -0.1613 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 1.2349 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.6792 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 0.6846 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -1.3324 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 -1.3677 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -1.6708 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -3.0818 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -2.8391 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -2.3667 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 0.2982 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -0.3288 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -1.4214 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -2.1537 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 -1.2321 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.1307 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -0.4847 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 1.9407 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 1.2243 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 1.7591 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.6662 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 0.6625 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.9997 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 4 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M END > (1272) CXS_2WAX_D_1227 > (1272) -648542.113987995 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9945 0.6259 0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1397 1.4729 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.7118 1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 0.7431 -1.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -1.1151 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -2.0458 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -2.1084 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -0.8099 -0.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -0.7952 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.5994 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.6445 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 1.2543 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -0.1139 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 -1.1699 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -1.3208 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -1.1376 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -3.0583 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 -1.7002 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -2.4051 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 -2.8653 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -0.3169 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.0830 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -1.5267 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 0.8724 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 0.5694 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.7444 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 2.6129 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.9998 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.2236 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 -0.0545 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -0.4000 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.2583 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -2.1439 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1273) CXS_2X1L_B_602 > (1273) -648502.8642449899 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9950 0.6262 -0.0844 S 0 0 0 0 0 6 0 0 0 0 0 0 0.9967 0.7117 -1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 1.4731 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 0.7437 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -1.1146 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 -2.0460 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -2.1081 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -0.8102 0.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -0.7962 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.5976 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.6439 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 1.2547 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.1127 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -1.1701 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.3196 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -1.1371 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -3.0584 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -1.7012 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -2.4032 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -2.8662 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -0.3185 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.0815 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -1.5286 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 0.8700 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 0.5668 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 1.7444 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 2.6119 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 2.0012 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 1.2232 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -0.0523 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 -0.3981 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 -1.2599 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -2.1433 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1274) CXS_3HVH_A_3 > (1274) -648519.8804141259 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9947 -0.6261 -0.0841 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.3151 -0.7428 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -1.4732 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.7126 -1.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 1.1147 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 2.0457 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 2.1080 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 0.8100 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.7964 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 1.1700 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 0.1125 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -1.2547 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6439 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -0.5973 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 1.3203 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 1.1370 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 3.0581 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 1.7007 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 2.4034 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.8660 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.3176 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 0.0814 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 1.5289 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 1.2596 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.1432 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 0.3979 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.0516 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -1.2226 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.0014 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -2.6116 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -1.7448 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.8696 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -0.5661 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1275) CXS_3L2H_B_163 > (1275) -648510.7200281143 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9944 0.6266 0.0843 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1394 1.4740 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 0.7104 1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 0.7452 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -1.1139 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -2.0461 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.1087 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -0.8108 -0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -0.7973 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 0.5959 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6435 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 1.2552 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -0.1115 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -1.1700 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -1.1367 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 -1.3180 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.7019 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 -3.0584 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -2.8662 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -2.4048 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -0.0820 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -0.3187 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -1.5306 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.5643 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 0.8676 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 2.6108 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 1.7448 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 1.2230 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 2.0025 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -0.3962 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -0.0504 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -2.1428 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -1.2600 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1276) CXS_3M4F_A_207 > (1276) -648499.9155709061 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9943 -0.6260 0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.3159 -0.7428 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.7121 1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -1.4730 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 1.1149 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 2.0458 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 2.1084 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 0.8101 -0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.7955 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -0.5988 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.6443 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -1.2545 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 0.1135 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 1.1698 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 1.1371 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.3208 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 1.7003 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 3.0582 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 2.8655 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 2.4049 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 0.0831 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 0.3169 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 1.5273 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 -0.5687 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.8716 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -2.6126 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -1.7444 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -1.2236 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -2.0003 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 0.3993 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 0.0538 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 2.1436 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 1.2585 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1277) CXS_3NPD_A_3 > (1277) -648511.2278294966 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9940 0.6261 -0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1390 1.4734 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 0.7430 1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.7117 -1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -1.1147 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -2.0459 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -2.1089 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -0.8108 0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -0.7962 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 0.5979 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 1.6441 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 1.2556 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -0.1125 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -1.1695 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -1.1369 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -1.3202 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -1.7004 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -3.0582 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.8662 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -2.4052 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.0831 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.3180 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -1.5285 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 0.5680 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.8698 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 2.6123 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 1.7438 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 1.2253 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 2.0018 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -0.3973 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -0.0533 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -2.1432 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -1.2578 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1278) CXS_3OBL_B_135 > (1278) -648511.0878441784 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9948 -0.6260 0.0841 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3142 -0.7435 -1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -0.7114 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -1.4733 0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.1148 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 2.0457 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 2.1084 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 0.8103 -0.4216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 0.7961 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -0.5979 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.6441 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -1.2553 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 0.1127 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 1.1699 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 1.3201 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 1.1376 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 3.0581 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 1.7002 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 2.4047 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 2.8658 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 0.3179 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 0.0817 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 1.5284 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.8700 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -0.5675 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -1.7439 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -2.6123 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -2.0015 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -1.2246 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 0.0532 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 0.3979 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 1.2591 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 2.1433 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1279) CXS_4FOV_A_701 > (1279) -648511.4475235753 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -2.1467 0.5724 0.1327 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3581 1.3236 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 0.8408 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 0.7563 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.1965 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -2.0535 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -2.0729 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -0.7671 -0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 -0.7343 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.6814 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 1.6785 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 1.2369 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -0.1585 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -1.1612 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -1.3654 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 -1.3309 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -3.0820 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -1.6723 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -2.3677 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -2.8408 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 0.2979 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -0.3310 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -1.4253 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 0.9947 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 0.6587 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 1.7586 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 2.6648 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 1.9443 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 1.2261 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -0.1273 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -0.4801 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 -1.2331 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 -2.1525 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 3 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M END > (1280) CXS_4MJF_A_301 > (1280) -648545.9279146172 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9932 -0.6261 0.0835 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3157 -0.7417 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.7128 1.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -1.4738 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 1.1144 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 2.0454 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 2.1090 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 0.8110 -0.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 0.7973 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.5961 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -1.6438 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -1.2562 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 0.1109 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 1.1692 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 1.3209 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 1.1359 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 3.0576 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 1.6994 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 2.4056 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 2.8663 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 0.3168 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 0.0840 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 1.5307 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -0.8671 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -0.5653 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -1.7447 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -2.6112 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -2.0034 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 -1.2249 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 0.0507 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 0.3951 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 1.2580 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.1425 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1281) CXS_4NHO_A_908 > (1281) -648511.8689464158 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9938 -0.6266 -0.0839 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3132 -0.7432 1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -1.4747 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -0.7119 -1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 1.1137 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 2.0456 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 2.1087 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 0.8113 0.4216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 0.7990 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 1.1696 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.1090 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.2568 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 -1.6428 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.5932 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 1.1355 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 1.3188 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 1.7006 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 3.0577 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 2.8674 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 2.4032 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 0.0820 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 0.3192 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 1.5338 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 2.1417 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 1.2605 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 0.0472 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 0.3922 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -2.0055 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -1.2242 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -1.7446 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.6095 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -0.5607 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -0.8633 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1282) CXS_5AXG_B_702 > (1282) -648511.1616837517 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -1.9916 -0.6276 0.0834 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.3119 -0.7441 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -1.4771 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -0.7106 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.1120 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 2.0456 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 2.1102 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 0.8132 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 0.8021 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -0.5884 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.6414 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -1.2588 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 0.1051 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 1.1691 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 1.1328 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 1.3164 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.7017 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 3.0573 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 2.8686 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 2.4061 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 0.0848 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 0.3196 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 1.5394 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -0.5545 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -0.8562 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -2.6068 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -1.7446 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -1.2248 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -2.0100 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.3860 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 0.0416 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 2.1399 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 1.2612 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1283) CXS_5CT2_B_301 > (1283) -648509.7755727408 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9954 0.6251 0.0840 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3181 0.7414 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 0.7134 1.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 1.4709 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -1.1164 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -2.0457 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -2.1076 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -0.8087 -0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -0.7925 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 -1.1700 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -0.1171 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 1.2529 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 1.6457 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.6037 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -1.1391 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -1.3235 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.6992 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -3.0585 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -2.8643 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -2.4043 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -0.0824 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -0.3154 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -1.5218 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -2.1453 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -1.2566 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.0595 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 -0.4050 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 1.9962 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 1.2237 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 1.7441 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 2.6155 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 0.5756 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 0.8785 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1284) CXS_5DT7_C_501 > (1284) -648504.8077284042 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9943 0.6257 -0.0838 S 0 0 0 0 0 6 0 0 0 0 0 0 0.9947 0.7121 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.7426 1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 1.4723 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -1.1154 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -2.0456 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -2.1084 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -0.8101 0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -0.7955 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -1.1693 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -0.1133 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 1.2554 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 1.6445 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 0.5988 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -1.3214 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.1377 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -3.0581 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -1.6993 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -2.4045 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -2.8656 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -0.3172 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -0.0832 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -1.5275 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -1.2563 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -2.1437 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 -0.3985 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -0.0552 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 1.2263 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 2.0009 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 2.6128 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 1.7444 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 0.8712 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 0.5691 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1285) CXS_5MTJ_B_101 > (1285) -648520.8329306154 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9956 -0.6257 0.0843 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1413 -1.4722 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 -0.7430 -1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -0.7123 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 1.1154 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 2.0458 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 2.1076 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 0.8093 -0.4216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 0.7945 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -0.6004 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -1.6447 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -1.2536 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 0.1149 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 1.1702 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 1.3210 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 1.1385 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 3.0585 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 1.7004 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 2.4032 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 2.8652 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 0.3176 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 0.0809 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 1.5254 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -0.8740 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 -0.5705 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -1.7445 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 -2.6134 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -1.9987 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 -1.2227 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 0.0555 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 0.4016 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 1.2588 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 2.1444 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1286) CXS_5XCX_A_204 > (1286) -648539.8651387291 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 1.9938 0.6264 0.0838 S 0 0 0 0 0 6 0 0 0 0 0 0 0.9939 0.7120 1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.4739 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 0.7429 -1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -1.1142 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -2.0458 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.1086 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -0.8106 -0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.7970 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 0.5964 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.6437 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 1.2554 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 -0.1117 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -1.1698 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -1.1359 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -1.3199 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -1.7009 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -3.0581 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -2.8663 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -2.4043 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -0.0835 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.3174 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -1.5300 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 0.5654 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 0.8682 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 2.6113 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 1.7445 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 1.2236 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 2.0024 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -0.3964 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -0.0510 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.1429 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -1.2594 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M CHG 2 4 -1 8 1 M END > (1287) CXS_6O3A_A_301 > (1287) -648506.2515424293 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 2.1479 0.5717 0.1327 S 0 0 0 0 0 6 0 0 0 0 0 0 3.3601 1.3216 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 0.8399 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 0.7570 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -1.1977 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -2.0533 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -2.0719 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -0.7657 -0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -0.7312 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.1612 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.1625 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 1.2347 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 1.6795 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 0.6863 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -1.3325 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -1.3673 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -1.6716 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -3.0822 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -2.8395 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -2.3666 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 -0.3301 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.2973 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -1.4195 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 -2.1540 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 -1.2311 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.1336 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -0.4862 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 1.9393 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 1.2258 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 1.7580 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 2.6672 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 0.6655 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 1.0018 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 3 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 M END > (1288) CXS_6S8S_A_506 > (1288) -648546.1647405672 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -2.4730 -0.4683 -1.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -1.7437 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4703 -2.5337 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -1.5589 -0.8463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -1.6080 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -0.4791 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 0.6353 -1.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 0.6971 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -0.3952 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -1.5205 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 -1.0390 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 0.2981 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 0.7208 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.1927 2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -1.5246 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -1.9386 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 0.1658 3.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -3.6714 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.3711 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 0.5700 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 0.6998 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.1087 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -1.0378 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -1.1668 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0802 0.0484 -0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 1.9400 -2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 2.7875 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 3.4730 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 4.2388 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 4.3204 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 3.6333 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 2.8674 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -2.4351 -1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -1.6990 -1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -2.5518 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -2.4817 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -0.7941 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.0180 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 1.7629 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.2201 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -2.9785 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.1085 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 1.1934 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 1.4197 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 -1.6563 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -1.8724 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 -0.5680 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 1.6705 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 2.4797 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 3.3972 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 4.7745 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 4.9164 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 3.6913 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 2.3220 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -0.9454 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 3 2 0 19 6 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 22 1 0 26 8 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 2 33 1 6 34 33 1 0 35 5 1 0 36 10 1 0 37 10 1 0 38 12 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 20 1 0 44 21 1 0 45 23 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 26 1 0 50 28 1 0 51 29 1 0 52 30 1 0 53 31 1 0 54 32 1 0 55 34 1 0 M END > (1289) CZH_4N1F_A_201 > (1289) -969363.285863648 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 2.4762 -0.4662 1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -1.7412 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4755 -2.5332 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -1.5597 0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -1.6104 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -0.4823 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 0.6328 1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.6962 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.3949 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -1.5174 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -1.0371 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 0.2997 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 0.7211 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -0.1933 -2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.5249 -2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -1.9377 -2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 0.1641 -3.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 -3.6713 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -0.3754 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 0.5665 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 0.6959 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7382 -0.1137 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -1.0438 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 -1.1724 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 0.0435 0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 1.9400 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 2.7896 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 3.4724 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 4.2402 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 4.3261 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 3.6416 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 2.8737 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.4312 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -1.6946 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -2.5548 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -2.4782 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.7901 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 1.0202 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 1.7630 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -2.2210 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -2.9773 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 1.1066 -2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 1.1907 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 1.4165 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -1.6633 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -1.8788 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4074 -0.5740 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 1.6720 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 2.4775 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 3.3931 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 4.7738 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 4.9235 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 3.7030 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 2.3305 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -0.9420 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 3 2 0 19 6 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 22 1 0 26 8 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 2 33 1 1 34 33 1 0 35 5 1 0 36 10 1 0 37 10 1 0 38 12 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 20 1 0 44 21 1 0 45 23 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 26 1 0 50 28 1 0 51 29 1 0 52 30 1 0 53 31 1 0 54 32 1 0 55 34 1 0 M END > (1290) CZH_4NQG_A_201 > (1290) -969364.9356812988 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 0.6954 -2.0215 0.9126 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -1.1433 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9835 -1.5580 0.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3008 -2.7933 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -0.4594 -0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8669 -0.5214 -1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 0.8066 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 1.2398 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1393 2.6938 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 3.4853 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 0.2802 0.7534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0704 0.7184 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 0.7178 -0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8337 1.6764 -0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4060 2.9450 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -0.5580 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -1.1534 -0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2766 -2.5632 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 -3.3069 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -0.3027 -0.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2186 -0.8204 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 1.1085 0.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0073 1.9805 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -1.2423 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -1.6652 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -2.6807 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.6539 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 0.1503 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 1.2360 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 3.1270 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 2.6955 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 3.2787 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 0.2841 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.0530 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 1.7294 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 3.4352 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -1.2284 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -3.0599 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 -2.5010 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -3.5158 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -0.2362 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -1.7808 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.0470 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 1.5102 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 1 0 22 20 1 0 22 14 1 0 23 22 1 0 2 24 1 6 3 25 1 1 26 4 1 0 5 27 1 6 28 6 1 0 8 29 1 6 30 9 1 0 31 9 1 0 32 10 1 0 11 33 1 1 13 34 1 6 14 35 1 6 36 15 1 0 17 37 1 1 38 18 1 0 39 18 1 0 40 19 1 0 20 41 1 6 42 21 1 0 22 43 1 1 44 23 1 0 M END > (1291) D0N_6F9L_A_601 > (1291) -830105.4076404587 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.6364 -0.4528 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 -1.4872 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -1.3129 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 0.4502 -0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2165 -0.0948 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -2.2448 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.9642 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -0.2115 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 1.2722 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -2.5651 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -0.5659 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 0.7653 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 2.2440 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 0.9445 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 2.3942 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 0.9661 1.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -2.1064 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 1.1286 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 0.0736 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -2.9628 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -0.8868 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 0.5653 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -3.4464 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -1.1892 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 2.8653 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.1387 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.5592 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 2.7069 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 2.9369 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 2.0778 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 3 1 0 7 6 2 0 7 1 1 0 8 7 1 0 8 4 1 0 9 4 1 0 10 6 1 0 10 2 1 0 11 4 1 0 12 1 2 0 14 13 1 0 14 12 1 0 14 5 2 0 15 9 1 0 16 9 2 0 17 3 1 0 4 18 1 6 19 5 1 0 20 6 1 0 21 8 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 15 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 13 1 0 M END > (1292) D0Q_6F9K_A_201 > (1292) -455695.82498444617 $$$$ RDKit 3D 38 37 0 0 0 0 0 0 0 0999 V2000 -6.9668 0.3151 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -0.5195 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 0.3540 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 -0.4762 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -0.4336 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 0.4393 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.3929 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 0.4790 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 -0.3542 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 0.5156 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 -0.3233 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8454 -0.3260 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 0.9486 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0046 0.9539 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -1.1634 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6813 -1.1664 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 0.9976 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.0019 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -1.1215 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -1.1230 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 1.0426 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 1.0445 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -1.0792 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -1.0800 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 1.0861 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 1.0844 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -1.0386 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -1.0391 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 1.1256 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.1244 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 -0.9984 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 -1.0015 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 1.1596 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 1.1624 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 -0.9583 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 0.3146 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 -0.9611 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 12 1 0 M END > (1293) D12_2H4T_B_1803 > (1293) -296973.8267131785 $$$$ RDKit 3D 38 37 0 0 0 0 0 0 0 0999 V2000 -6.9662 0.3180 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 -0.5181 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 0.3541 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -0.4772 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 0.3959 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 -0.4357 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 0.4373 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -0.3944 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 0.4783 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -0.3539 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 0.5169 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 -0.3208 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -0.3220 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9979 0.9603 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 0.9481 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6882 -1.1691 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 -1.1579 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 1.0069 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 0.9928 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 -1.1279 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -1.1186 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 1.0456 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 1.0380 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.0807 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -1.0827 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 1.0812 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 1.0853 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -1.0353 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -1.0453 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 1.1195 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.1291 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -0.9951 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -1.0042 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6785 1.1598 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 1.1649 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8461 0.3179 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -0.9579 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0073 -0.9562 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 12 1 0 M END > (1294) D12_4DX5_C_1108 > (1294) -296978.0468934728 $$$$ RDKit 3D 38 37 0 0 0 0 0 0 0 0999 V2000 6.9670 0.3124 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -0.5211 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 0.3535 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -0.4756 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.3993 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 -0.4313 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.4418 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -0.3909 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 0.4801 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -0.3544 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 0.5140 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9651 -0.3265 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 0.9428 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0084 0.9543 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8451 -0.3293 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -1.1614 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -1.1715 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 0.9953 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 1.0032 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -1.1182 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -1.1250 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 1.0443 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 1.0461 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.0775 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.0769 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 1.0895 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 1.0859 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -1.0396 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -1.0341 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.1295 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 1.1228 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 -1.0046 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 -0.9958 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6854 1.1641 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 1.1546 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0012 -0.9576 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0014 -0.9680 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8467 0.3105 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 12 1 0 M END > (1295) D12_5AWZ_A_303 > (1295) -296974.91767418035 $$$$ RDKit 3D 38 37 0 0 0 0 0 0 0 0999 V2000 -6.9668 0.3134 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 -0.5204 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 0.3540 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -0.4756 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 0.3988 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 -0.4323 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 0.4404 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -0.3922 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 0.4791 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -0.3545 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 0.5148 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -0.3245 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 0.9526 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0103 0.9465 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8449 -0.3282 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -1.1669 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 -1.1646 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 0.9995 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 1.0001 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 -1.1203 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -1.1230 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 1.0443 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 1.0451 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -1.0762 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -1.0803 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.0835 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 1.0892 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -1.0332 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -1.0431 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 1.1219 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 1.1284 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.9992 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -1.0016 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 1.1640 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 1.1563 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 -0.9680 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8464 0.3133 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -0.9537 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 38 12 1 0 M END > (1296) D12_6JO0_A_315 > (1296) -296974.4472583884 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 0.0775 0.4885 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.5452 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 2.2780 1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.6481 1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 0.8455 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -0.1718 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 0.8611 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -0.3308 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.7712 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -0.1195 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 -0.3051 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 0.3322 0.4068 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5261 -0.9320 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -2.3542 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 1.2591 -0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8370 2.6194 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 1.0151 -0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4131 1.7529 -1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -0.4713 -0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2964 -0.7421 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -1.3036 0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6834 -1.0099 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -2.8101 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -3.2590 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.0882 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -1.5728 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 0.6705 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.9426 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 0.6178 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -0.3104 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 -0.9362 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -2.7748 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -2.3707 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 -2.9877 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 0.9789 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 2.7748 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 1.3140 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 2.6275 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 -0.7386 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -0.0524 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -1.0629 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -3.3510 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -3.0255 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 -2.6617 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 6 2 0 8 1 1 0 9 6 1 0 10 9 2 0 10 7 1 0 11 10 1 0 12 1 1 0 13 11 1 0 14 13 1 0 15 12 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 12 1 0 23 21 1 0 24 23 1 0 25 8 1 0 26 9 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 14 1 0 15 35 1 6 36 16 1 0 17 37 1 1 38 18 1 0 19 39 1 6 40 20 1 0 21 41 1 1 42 23 1 0 43 23 1 0 44 24 1 0 M END > (1297) D1K_4EL0_A_901 > (1297) -765900.3567334904 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 4.6335 0.8433 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 0.4260 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3174 -0.6772 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 -1.3417 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 -0.9300 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 0.1721 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 1.0477 -1.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 0.6255 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 1.9978 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 2.4363 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 1.5157 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.1297 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -0.2874 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 1.9827 0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 1.0845 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -0.2377 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -0.7443 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -2.0693 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -3.0634 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -2.9730 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -2.8231 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -4.4318 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 1.5603 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 2.8849 0.0897 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 1.1898 -1.1361 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 1.0339 1.0050 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 1.6867 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3467 -1.0053 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -2.1895 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -1.4413 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8635 0.9041 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 1.9748 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 2.7068 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 3.4835 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 -1.3370 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -2.4270 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -1.9967 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -3.7355 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -3.1212 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 -3.5832 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -1.8472 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -2.8636 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -5.2144 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -4.5026 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -4.6082 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 19 1 0 23 15 1 0 24 23 1 0 25 23 1 0 26 23 1 0 27 1 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 7 1 0 32 7 1 0 33 9 1 0 34 10 1 0 35 13 1 0 36 18 1 0 37 20 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 22 1 0 45 22 1 0 M END > (1298) D23_2B53_A_299 > (1298) -787471.1657579684 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 3.8348 0.8819 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.0451 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.2403 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -0.5831 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 0.1061 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 1.5217 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 1.5550 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 0.3127 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 0.0066 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 1.0466 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 0.7719 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -0.5411 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 -1.5787 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -1.3103 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.2908 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -1.1795 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 1.9482 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -1.6510 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 0.3684 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 2.0617 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 1.5828 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0470 -0.7551 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 -2.6030 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.1266 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -2.0117 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 1 2 0 6 3 1 0 7 6 1 0 8 7 2 0 8 4 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 2 2 0 16 15 1 0 16 5 1 0 17 1 1 0 18 4 1 0 19 5 1 0 20 10 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 25 16 1 0 M END > (1299) D25_2VCQ_B_1201 > (1299) -440891.53627417696 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.4753 -1.2622 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 0.0189 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 0.3341 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -1.0162 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 1.5812 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 0.3930 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 0.1047 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.2060 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -1.4515 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -0.3968 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 0.9091 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 1.1633 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 0.9666 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -0.8882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 1.5732 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 0.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -2.2067 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -1.6798 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -2.0279 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -2.4694 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 -0.5924 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 1.7315 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 2.1722 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.4995 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8281 0.8550 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 2 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 2 2 0 14 6 1 0 14 3 1 0 15 5 1 0 15 3 2 0 16 13 1 0 16 4 1 0 17 1 1 0 18 4 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 15 1 0 25 16 1 0 M END > (1300) D26_2VCX_B_1201 > (1300) -643595.6113539566 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.8152 1.3321 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 1.4140 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 1.6753 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.8913 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.9192 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 1.6178 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 1.6286 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -1.9125 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -1.5961 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -1.3009 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 2.2959 -1.7365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.7862 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 1.8795 -0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 1.8985 0.9613 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.9175 0.6557 1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 3.1042 1.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 0.7911 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -0.7437 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -1.8901 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -1.3886 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -1.6648 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -2.2980 1.7366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.8028 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -1.9049 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -1.9161 -0.9614 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.9354 -3.1257 -1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -0.6768 -1.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -1.6292 3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 1.2380 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 1.6917 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 1.6010 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 0.7880 -3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 2.3457 -3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 1.2544 -3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -1.5747 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 3.0104 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 3.7012 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.9360 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 1.2623 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 0.9941 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 -1.2060 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -0.9436 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -1.2052 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -1.6861 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -3.0331 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -3.7166 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -0.9619 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -2.3486 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 -1.2441 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.7962 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 9 8 2 0 10 9 1 0 11 7 1 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 4 1 0 15 14 2 0 16 14 2 0 17 1 1 0 18 17 1 0 18 10 1 0 19 8 1 0 20 10 2 0 21 20 1 0 21 19 2 0 22 8 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 19 1 0 26 25 2 0 27 25 2 0 28 22 1 0 29 2 1 0 30 3 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 7 1 0 35 9 1 0 36 12 1 0 37 12 1 0 38 13 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 20 1 0 44 21 1 0 45 23 1 0 46 23 1 0 47 24 1 0 48 28 1 0 49 28 1 0 50 28 1 0 M END > (1301) D45_6FAZ_B_301 > (1301) -1265300.9397178881 $$$$ RDKit 3D 62 67 0 0 0 0 0 0 0 0999 V2000 8.2993 1.9860 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 0.9584 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 -0.4009 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 -1.3818 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -1.0415 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -1.9987 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -1.6452 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -2.7433 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 1.3072 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 0.3215 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 0.6745 -0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 -0.2692 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 0.1882 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.5293 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 1.5056 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 2.4555 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 2.0781 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 3.0593 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 4.4544 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 5.1970 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 4.2926 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 2.8884 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 0.7177 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -0.2515 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 0.1659 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -0.6331 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -1.5834 0.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -2.3013 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 -3.6757 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -4.4486 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 -4.5881 -0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -3.3421 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -2.4975 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8784 2.9843 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9649 1.9582 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 1.7826 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 -0.6581 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 -2.4218 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -2.5743 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.7569 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -3.6913 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 2.3356 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 2.3773 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 4.7165 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 4.6282 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 6.2052 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4771 5.2526 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 4.4576 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 4.4526 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 2.5238 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 2.1725 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 0.4559 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.1022 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 -1.7255 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -3.5717 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -4.2296 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -3.9320 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 -5.4642 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 -2.7904 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3240 -3.5666 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -3.0170 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 -1.5336 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 2 1 0 10 5 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 18 1 0 23 17 1 0 24 23 2 0 25 24 1 0 25 15 1 0 26 25 1 0 26 13 2 0 27 24 1 0 28 27 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 32 1 0 33 28 1 0 34 1 1 0 35 1 1 0 36 1 1 0 37 3 1 0 38 4 1 0 39 8 1 0 40 8 1 0 41 8 1 0 42 9 1 0 43 14 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 23 1 0 53 27 1 0 54 28 1 0 55 29 1 0 56 29 1 0 57 30 1 0 58 30 1 0 59 32 1 0 60 32 1 0 61 33 1 0 62 33 1 0 M END > (1302) D4L_6K9U_A_803 > (1302) -897099.6344287618 $$$$ RDKit 3D 67 72 0 0 0 0 0 0 0 0999 V2000 -5.2198 -2.0330 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 1.0098 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 -2.0638 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 -1.9475 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -0.7736 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -0.5363 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -0.3849 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -1.8419 -3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -0.6673 -2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 0.1941 -2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.6075 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 2.2333 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 0.1979 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -2.1128 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -2.9783 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -2.9810 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 -2.1013 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.1327 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -1.0263 1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -1.0295 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.6821 0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 2.3441 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 3.2862 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 3.4178 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 2.1550 -1.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.4693 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 2.0626 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 1.4309 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.1237 -0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 0.1867 -1.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -1.9856 -2.5592 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 0.5386 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -1.0967 1.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0386 -1.6515 1.1021 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1822 0.2526 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.0824 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 2.2341 3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 -3.0175 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 -1.7640 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -2.0632 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -2.9656 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -2.7630 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -2.6509 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 -0.4237 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 0.5344 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.7600 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 3.2270 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 1.6078 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -1.5668 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -2.7505 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -3.6331 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -3.6205 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 -2.6200 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.2245 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 2.7104 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 4.2735 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 2.8892 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 4.1462 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 3.7413 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 1.5691 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 2.9707 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -0.8037 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -2.5097 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 1.1466 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 2.7954 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 2.8439 3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 1.9855 3.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 12 11 1 0 13 2 1 0 15 14 1 0 16 15 2 0 17 16 1 0 19 1 1 0 20 19 1 0 20 18 2 0 20 3 1 0 21 6 2 0 21 2 1 0 22 12 1 0 22 2 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 11 1 0 26 25 1 0 26 10 1 0 27 26 2 0 28 27 1 0 29 28 1 0 30 28 2 0 30 7 1 0 31 8 1 0 31 7 1 0 32 13 2 0 33 14 1 0 33 13 1 0 34 33 1 0 34 17 1 0 34 6 1 0 35 18 1 0 35 5 2 0 36 18 1 0 37 36 1 0 38 1 1 0 39 1 1 0 40 1 1 0 41 3 1 0 42 4 1 0 43 8 1 0 44 9 1 0 45 11 1 0 46 11 1 0 47 12 1 0 48 12 1 0 49 14 1 0 50 14 1 0 51 15 1 0 52 16 1 0 53 17 1 0 54 17 1 0 55 22 1 0 56 23 1 0 57 23 1 0 58 24 1 0 59 24 1 0 60 29 1 0 61 29 1 0 33 62 1 1 34 63 1 1 64 35 1 0 65 37 1 0 66 37 1 0 67 37 1 0 M END > (1303) D62_6FDW_B_1001 > (1303) -1255326.868094287 $$$$ RDKit 3D 67 72 0 0 0 0 0 0 0 0999 V2000 -5.2223 2.0113 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -1.0228 -0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 2.0450 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 1.9312 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 0.7517 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 0.5178 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.4210 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 1.8948 3.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 0.7148 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -0.1570 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -1.5810 2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.2193 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -0.2152 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 2.0860 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 2.9687 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 2.9837 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 2.1028 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -0.1665 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.9958 -1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 1.0021 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.6982 -0.9418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -2.3499 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.2936 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -3.4032 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -2.1298 1.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -1.4413 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -2.0408 0.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 -1.4079 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -2.1061 0.3923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -0.1575 1.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.0318 2.5317 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -0.5533 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.0702 -1.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0353 1.6333 -1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1851 -0.2834 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -1.1249 -2.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 -2.2855 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 2.9893 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2761 1.7391 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 2.0575 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 2.9518 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 2.7535 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.7118 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 0.4754 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -0.5104 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -1.7210 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -3.2082 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -1.5938 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 1.5390 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 2.7110 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 3.6252 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 3.6352 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 2.6266 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 1.2346 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -2.7243 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -4.2859 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -2.9089 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -4.1229 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -3.7268 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -1.5552 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -2.9600 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 0.7635 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 2.4836 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -1.1815 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -2.0509 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -2.8341 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -2.9015 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 12 11 1 0 13 2 1 0 15 14 1 0 16 15 2 0 17 16 1 0 19 1 1 0 20 19 1 0 20 18 2 0 20 3 1 0 21 6 2 0 21 2 1 0 22 12 1 0 22 2 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 11 1 0 26 25 1 0 26 10 1 0 27 26 2 0 28 27 1 0 29 28 1 0 30 28 2 0 30 7 1 0 31 8 1 0 31 7 1 0 32 13 2 0 33 14 1 0 33 13 1 0 34 33 1 0 34 17 1 0 34 6 1 0 35 18 1 0 35 5 2 0 36 18 1 0 37 36 1 0 38 1 1 0 39 1 1 0 40 1 1 0 41 3 1 0 42 4 1 0 43 8 1 0 44 9 1 0 45 11 1 0 46 11 1 0 47 12 1 0 48 12 1 0 49 14 1 0 50 14 1 0 51 15 1 0 52 16 1 0 53 17 1 0 54 17 1 0 55 22 1 0 56 23 1 0 57 23 1 0 58 24 1 0 59 24 1 0 60 29 1 0 61 29 1 0 33 62 1 6 34 63 1 6 64 35 1 0 65 37 1 0 66 37 1 0 67 37 1 0 M END > (1304) D62_6FE7_B_516 > (1304) -1255323.4572882021 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 -0.0415 -0.1341 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.3214 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 0.9120 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -1.1006 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.8661 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 5.2056 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 3.5611 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -0.4276 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 -1.5192 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 -1.2868 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 1.1394 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1846 -2.0877 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -1.3319 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -0.1527 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.0012 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -1.2205 1.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 1.2136 -0.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 -0.5183 -1.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -2.3044 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 2.5177 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 4.1859 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.8774 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -0.6076 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 -0.2574 2.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 0.0414 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 0.8823 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1226 -1.3427 -1.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -0.0650 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.2439 -1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -1.6678 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -1.1619 -0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -2.6269 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -3.1525 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 0.7796 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -0.2660 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -2.2543 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -1.3384 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 1.2413 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.3766 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 2.1176 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 6.2341 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 3.3543 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -2.5246 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 2.1465 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2251 -3.1550 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -1.3316 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -2.2750 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -0.2960 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 0.7580 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 4.4149 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 5.6538 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 1.6987 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 0.6714 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 -0.6044 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -2.1334 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -2.9495 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -2.9333 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 -4.2327 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 -2.6795 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 9 8 2 0 10 9 1 0 12 10 1 0 14 13 1 0 15 14 1 0 15 4 1 0 15 1 1 0 16 13 1 0 16 2 1 0 17 15 1 0 17 3 1 0 18 4 1 0 18 3 1 0 19 4 2 0 20 17 1 0 20 7 1 0 20 5 2 0 21 6 2 0 21 5 1 0 22 7 2 0 22 6 1 0 23 16 1 0 23 8 1 0 24 23 2 0 25 11 1 0 25 10 2 0 26 11 2 0 26 8 1 0 27 12 2 0 28 27 1 0 28 25 1 0 29 18 1 0 30 29 1 0 31 30 2 0 32 30 1 0 33 32 1 0 34 1 1 0 35 1 1 0 36 2 1 0 37 2 1 0 38 3 1 0 39 3 1 0 40 5 1 0 41 6 1 0 42 7 1 0 43 9 1 0 44 11 1 0 45 12 1 0 46 13 1 0 47 13 1 0 48 14 1 0 49 14 1 0 50 21 1 0 51 22 1 0 52 26 1 0 53 28 1 0 54 29 1 0 55 29 1 0 56 32 1 0 57 33 1 0 58 33 1 0 59 33 1 0 M END > (1305) D6W_6FIL_A_1001 > (1305) -932148.0579308327 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 4.8014 -0.2663 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -0.6564 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 1.6779 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 1.3314 -0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9113 1.1883 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 2.0369 0.0159 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2032 -0.2468 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -1.7438 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 -2.4335 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -1.0543 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -2.0184 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -2.3800 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -0.7953 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 0.0971 0.3900 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.7483 0.1533 1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.7385 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.2104 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 0.3601 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 1.5643 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -1.3219 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 0.9371 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 1.7816 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 2.2498 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 2.1641 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 0.1656 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 1.5806 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 3.0936 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 0.1935 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 0.2767 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -2.1359 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -1.9442 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -2.0824 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 -3.5103 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -2.2133 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -0.9884 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -1.8396 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 -1.3297 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -2.6633 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.3212 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 2.5665 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 0.8948 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -1.3092 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 2.7790 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 4 1 0 6 5 1 0 6 3 1 0 8 7 1 0 9 8 1 0 11 2 1 0 12 11 2 0 14 13 2 0 14 7 1 0 14 3 1 0 15 14 2 0 16 6 1 0 16 4 1 0 17 10 1 0 17 4 1 0 18 17 1 0 18 2 1 0 19 18 2 0 20 12 1 0 20 1 1 0 21 1 1 0 22 21 2 0 22 19 1 0 23 3 1 0 4 24 1 6 25 5 1 0 26 5 1 0 6 27 1 6 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 16 1 0 42 20 1 0 43 22 1 0 M END > (1306) D7D_6BBV_A_1201 > (1306) -859214.4551971307 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0715 -0.5736 -0.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -0.6457 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -0.4820 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 -0.7352 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -0.5822 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -0.1771 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 0.5022 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 1.8515 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 3.0226 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 0.6153 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -2.2072 0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -1.0874 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 -0.1567 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -0.6307 0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 1.8102 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 3.0331 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 0.6133 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -1.8247 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -1.5710 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -0.0780 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 0.0799 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 0.1117 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -1.6216 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 -1.0495 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.7784 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 -0.0583 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 0.9347 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 1.2309 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -0.3604 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 1.8946 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 3.9461 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 0.5169 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -0.7676 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 0.4263 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 1.7863 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 3.9716 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -2.4260 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 -2.3874 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -2.4926 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 -1.1442 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 0.1283 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 12 11 2 0 13 12 1 0 14 12 1 0 14 10 1 0 15 10 1 0 15 9 2 0 16 9 1 0 16 8 2 0 17 10 2 0 17 8 1 0 17 1 1 0 18 1 1 0 19 18 1 0 19 14 1 0 20 3 1 0 21 20 2 0 21 7 1 0 21 6 1 0 22 2 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 13 1 0 33 13 1 0 34 13 1 0 35 15 1 0 36 16 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 M END > (1307) D7T_6FFD_A_501 > (1307) -554293.030928565 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.7666 3.3568 -0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.0476 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 1.5823 -0.4247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 0.2662 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -0.1717 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -1.4921 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 -2.4384 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -2.0525 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -0.7082 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -0.1788 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -0.7816 0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 1.1709 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 1.3858 0.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 0.2223 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -0.0995 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 -0.9805 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -0.2616 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.1428 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.7281 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 3.9709 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 0.5640 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -1.8127 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -3.4735 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.7675 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 0.8396 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -0.6277 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.2680 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -1.8919 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 0.0331 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 0.6516 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 -0.6135 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -2.0481 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 -1.4307 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 12 10 2 0 12 2 1 0 13 12 1 0 14 13 2 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 15 1 0 26 15 1 0 27 16 1 0 28 16 1 0 29 17 1 0 30 17 1 0 31 18 1 0 32 18 1 0 33 18 1 0 M END > (1308) D80_4QBZ_B_901 > (1308) -491078.51362506225 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 4.9138 1.1469 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 1.2226 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 0.0118 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 0.0749 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 -0.0044 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 0.9550 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -1.2095 -0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -1.0171 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.3115 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 0.7067 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 2.0082 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 2.2909 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 1.2787 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -0.0041 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.3273 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -1.6160 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -1.9743 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -3.2609 0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 2.0171 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 0.2558 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 1.1087 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 2.1329 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 1.2791 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -0.9001 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -0.0420 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -0.7618 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 1.0072 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.9863 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 2.7841 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 3.2963 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 1.5155 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -0.7945 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -3.9159 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -3.5995 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 2 0 9 6 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 2 0 17 8 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 6 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 18 1 0 34 18 1 0 M END > (1309) D87_3WN4_A_901 > (1309) -480995.7841302123 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 3.1634 1.5556 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.8261 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 2.0567 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 0.9121 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -0.3482 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -0.4413 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -2.7081 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 0.4017 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -0.9668 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 0.1270 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 1.4037 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -2.3688 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 0.5062 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 0.6115 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 0.7220 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 1.9748 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 -1.4114 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 2.5302 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 3.0236 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 0.9620 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -1.3936 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 -3.3860 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 -2.8910 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -2.8884 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -0.0278 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 2.2702 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 -2.5423 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -3.0682 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 -2.5405 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 2.8663 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 2 0 8 2 1 0 8 1 2 0 9 2 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 9 1 0 13 8 1 0 14 13 3 0 15 14 1 0 15 6 1 0 16 15 2 0 16 3 1 0 17 7 1 0 17 5 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 7 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 16 1 0 M END > (1310) D8B_6FFI_A_4009 > (1310) -445423.078056871 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 1.4492 -2.8971 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -2.2266 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -0.8749 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -0.0868 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.2634 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 1.1109 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 1.8947 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 1.2961 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.1803 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 1.4108 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 2.1436 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 1.1409 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 -0.5743 0.0824 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7294 -0.6972 -1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.4847 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.4686 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -2.6619 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -2.6547 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -3.9582 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -0.5737 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -0.8873 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 1.5797 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 2.9704 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 2.7256 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 2.9200 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 0.7341 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 0.6510 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 2.7441 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 2.8224 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 1.1293 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 1.2774 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 2 0 16 13 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 4 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 12 1 0 M CHG 2 10 1 16 -1 M END > (1311) D8I_4FPJ_A_701 > (1311) -718154.0470366373 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -3.6035 -0.4958 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -1.1659 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 0.6292 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 1.2955 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 0.7429 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.6062 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.5957 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.3785 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -0.6058 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.6306 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 1.2970 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 0.7432 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -0.4964 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -1.1664 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 1.4394 -0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 1.4396 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -0.9315 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -2.1321 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 1.0565 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 2.2467 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 1.0588 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 2.2489 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -0.9328 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -2.1333 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 0.9466 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 0.9456 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 3 2 0 6 2 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 5 1 0 16 12 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 4 1 0 21 10 1 0 22 11 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 16 1 0 M END > (1312) DBE_2VKU_A_1449 > (1312) -456570.8488707036 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 1.6116 2.0882 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 1.8366 0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5461 2.6071 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 0.3244 0.8135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3436 -0.3314 1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -1.2730 0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6258 -1.1463 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -2.0969 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -1.7333 0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -0.4486 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -0.0674 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 1.1229 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 1.9352 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 1.6870 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 0.4988 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 0.2355 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -1.0616 -0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6634 -2.2514 -1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -0.4092 -0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8254 -1.3956 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 1.7916 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 2.1698 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 2.2181 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 3.6511 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 2.5315 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 0.2168 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -2.2977 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 -3.0616 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 2.9182 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -0.4686 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 1.1675 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -0.2081 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.3697 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -2.4930 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 0.2763 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -1.8673 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 6 1 0 18 17 1 0 19 17 1 0 19 4 1 0 20 19 1 0 21 1 1 0 2 22 1 1 23 3 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 1 28 8 1 0 29 13 1 0 30 16 1 0 31 16 1 0 32 16 1 0 17 33 1 6 34 18 1 0 19 35 1 6 36 20 1 0 M END > (1313) DBM_1OV6_A_245 > (1313) -619659.26549518 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 1.3432 -1.3538 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.6997 -0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1976 0.7334 -0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2260 1.4930 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 0.7315 -1.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0256 -0.3809 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 -0.4697 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 -0.4113 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -0.5785 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -0.8055 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -1.4224 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -2.3573 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -2.3261 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -1.4139 0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 2.4936 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 3.7770 0.2442 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 2.4973 1.4922 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 2.1218 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -0.4442 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -0.6895 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -0.5156 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -0.8567 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -1.4252 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -1.2035 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 1.2649 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 0.8130 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.9989 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 0.6082 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -0.3459 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -0.2412 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -0.9412 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -3.1160 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -3.0536 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 2.8577 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 2.1413 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.2714 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 -0.6505 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -1.0418 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -2.1434 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 6 1 2 0 8 7 2 0 9 8 1 0 10 9 2 0 12 11 1 0 13 12 2 0 13 1 1 0 14 2 1 0 14 1 1 0 15 4 1 0 16 15 1 0 17 15 1 0 18 15 1 0 18 5 1 0 19 11 2 0 19 6 1 0 20 7 1 0 20 2 1 0 21 9 1 0 22 20 2 0 22 10 1 0 23 11 1 0 2 24 1 6 3 25 1 6 26 4 1 0 27 4 1 0 5 28 1 6 29 7 1 0 30 8 1 0 31 10 1 0 32 12 1 0 33 13 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 21 1 0 38 22 1 0 39 23 1 0 M END > (1314) DC8_2Q70_A_50 > (1314) -703877.5543495277 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.3411 -1.3537 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -0.6972 0.7654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1975 0.7351 0.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2221 1.4946 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 0.7308 1.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0242 -0.3821 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.8534 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -0.8028 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.5767 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -0.4094 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -1.4259 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -2.3594 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -2.3263 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.4121 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 2.4930 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 3.7774 -0.2471 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 2.4937 -1.4902 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 2.1207 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -0.4473 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.6864 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -0.5149 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -0.4672 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -1.4305 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -1.2010 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.2679 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.8140 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 2.0023 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 0.6062 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -1.0377 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -0.9385 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 -0.2401 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -3.1184 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -3.0527 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 2.8565 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 2.1399 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 0.2672 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.6501 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -0.3438 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -2.1489 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 6 1 2 0 8 7 2 0 9 8 1 0 10 9 2 0 12 11 1 0 13 12 2 0 13 1 1 0 14 2 1 0 14 1 1 0 15 4 1 0 16 15 1 0 17 15 1 0 18 15 1 0 18 5 1 0 19 11 2 0 19 6 1 0 20 7 1 0 20 2 1 0 21 9 1 0 22 20 2 0 22 10 1 0 23 11 1 0 2 24 1 1 3 25 1 1 26 4 1 0 27 4 1 0 5 28 1 1 29 7 1 0 30 8 1 0 31 10 1 0 32 12 1 0 33 13 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 21 1 0 38 22 1 0 39 23 1 0 M END > (1315) DC8_2Z4B_B_81 > (1315) -703876.5680270247 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.8535 0.6652 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -0.6885 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -0.9730 -0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.0782 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 1.2709 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 1.5754 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -1.5063 -0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -0.4778 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 1.0367 0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3720 0.7864 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 0.5558 -0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5005 -0.0400 0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1625 0.3223 1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 1.7268 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 -1.5693 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -2.2269 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 2.0040 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 2.5710 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 0.1408 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -1.4458 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 2.1157 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -0.1126 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 1.6309 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -0.1446 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.4139 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 2.3619 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -1.7763 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -1.9441 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -2.1188 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 9 1 0 14 11 1 0 15 12 1 0 16 15 1 0 17 5 1 0 18 6 1 0 19 8 1 0 20 8 1 0 9 21 1 1 22 10 1 0 23 10 1 0 11 24 1 6 12 25 1 1 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 M END > (1316) DCZ_1P60_B_502 > (1316) -512368.3238655687 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.8533 -0.6649 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 0.6889 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 0.9729 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 0.0778 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -1.2711 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -1.5753 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 1.5070 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.4769 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 -1.0360 -0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3723 -0.7849 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 -0.5561 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5008 0.0398 -0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1626 -0.3220 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -1.7282 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.5691 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 2.2268 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -2.0043 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -2.5707 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -0.1420 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 1.4448 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -2.1152 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 0.1151 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -1.6286 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 0.1436 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -0.4142 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -2.3625 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 1.7757 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 1.9440 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 2.1188 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 9 1 0 14 11 1 0 15 12 1 0 16 15 1 0 17 5 1 0 18 6 1 0 19 8 1 0 20 8 1 0 9 21 1 6 22 10 1 0 23 10 1 0 11 24 1 1 12 25 1 6 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 M END > (1317) DCZ_2VP5_A_1210 > (1317) -512369.09152122505 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.8534 0.6651 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -0.6887 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -0.9730 0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -0.0780 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 1.2710 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 1.5754 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -1.5067 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -0.4774 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 1.0366 -0.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3722 0.7854 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 0.5557 0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5006 -0.0399 -0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1626 0.3229 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 1.7273 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 -1.5693 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.2267 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 2.0042 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 2.5709 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 0.1413 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 -1.4454 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 2.1157 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.1141 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.6294 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.1445 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 0.4138 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 2.3620 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -1.7767 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -1.9439 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -2.1191 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 9 1 0 14 11 1 0 15 12 1 0 16 15 1 0 17 5 1 0 18 6 1 0 19 8 1 0 20 8 1 0 9 21 1 6 22 10 1 0 23 10 1 0 11 24 1 1 12 25 1 6 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 M END > (1318) DCZ_5FBG_A_701 > (1318) -512367.3870719652 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 3.3026 -0.8445 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 0.0425 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 0.8914 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 0.8886 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -0.0282 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -0.8808 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 1.8664 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 1.9413 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 0.5314 1.4919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2357 -0.1494 1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 -1.6599 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.2312 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 0.1146 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 -0.5214 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.5167 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.8732 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -1.2347 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 2.5850 -1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.0430 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.5977 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -1.5750 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 2.4535 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 2.5230 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 0.5960 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -2.2189 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 0.8864 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -0.2410 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -2.0134 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 -2.6512 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -1.5312 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 11 1 1 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 7 2 0 19 2 1 0 20 3 1 0 21 6 1 0 22 8 1 0 23 8 1 0 9 24 1 1 25 11 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 17 1 0 M END > (1319) DDC_1FM8_A_501 > (1319) -505184.9873536697 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 0.5063 0.4997 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -0.2585 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.2863 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -0.2638 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 0.5144 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 1.2887 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 -1.1101 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 0.5345 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.7253 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 -1.0981 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -0.2261 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -2.4834 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -0.2196 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.2095 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.8440 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 1.8974 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 0.5220 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 1.9000 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -0.7102 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.1248 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -1.1653 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 0.4478 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 1.7396 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 0.7006 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.6532 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 -1.1877 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 0.0942 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -1.2463 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -2.4086 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 -3.1310 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -2.9345 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 4 1 0 8 1 1 0 11 9 1 0 12 10 1 0 13 11 1 0 13 10 1 0 13 8 1 0 14 8 2 0 15 2 1 0 16 3 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 7 1 0 22 9 1 0 23 9 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 12 1 0 M END > (1320) DE3_3N7H_A_129 > (1320) -375199.6818304552 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.1178 1.6676 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 0.5072 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -0.5207 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -0.1921 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 0.0611 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 0.0580 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 0.8836 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 2.3590 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -1.2684 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -2.5533 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -1.2366 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 0.0575 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 0.6963 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.0542 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 0.9290 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -0.8025 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 0.2487 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 2.8000 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 2.6893 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 2.7013 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -2.6290 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -2.6107 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -3.3746 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 0.3116 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 1 0 11 9 2 0 12 11 1 0 12 7 1 0 13 4 1 0 14 4 1 0 15 5 1 0 16 5 1 0 17 5 1 0 18 8 1 0 19 8 1 0 20 8 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 12 1 0 M END > (1321) DEE_1Y2B_B_501 > (1321) -359208.0416325862 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 3.2236 -0.3869 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 0.8804 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -2.2941 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -1.2001 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -1.4415 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6911 -1.3607 1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.2152 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2135 -0.0658 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 1.0482 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4543 2.1670 -0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.8326 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0396 -0.3254 1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 2.0275 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 3.1085 0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -1.7940 -0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -1.5168 0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8425 -1.0085 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.1221 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 1.4066 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.5507 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 0.6372 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -2.9912 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.8488 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -0.5446 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.6727 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -2.3493 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -0.8333 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -0.3442 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -0.3444 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 1.2268 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 2.0709 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 0.7054 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 1.7353 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 2.3101 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 3.2628 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -2.2985 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 1 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 3 1 0 16 15 1 0 16 12 1 0 16 5 1 0 17 1 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 2 1 0 22 3 1 0 23 3 1 0 24 4 1 0 25 4 1 0 5 26 1 6 27 6 1 0 7 28 1 6 29 8 1 0 9 30 1 1 31 10 1 0 11 32 1 6 33 13 1 0 34 13 1 0 35 14 1 0 16 36 1 1 M END > (1322) DEG_1UWF_A_1159 > (1322) -530244.7541626364 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 1.3914 0.4798 -1.1891 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8344 1.4425 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3041 1.1680 0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4525 -0.2980 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -1.2070 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8081 -2.6642 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 0.6510 -1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 2.7637 -0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 2.0666 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -0.8521 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -2.7843 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.3421 0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8452 0.9527 0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8421 1.4202 -0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9151 0.2440 -0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7389 -0.9186 -1.2041 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1797 -2.2816 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -1.3228 1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 1.9206 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 2.5214 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -0.7878 -0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -2.3339 0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.7151 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 1.2595 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 1.3931 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -0.4940 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.5368 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.1524 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -3.0125 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -3.2847 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 3.3285 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 1.8179 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -2.5699 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.1279 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 0.7409 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.7095 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -0.0882 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.8724 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -2.4706 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -3.0580 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -2.0758 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 2.7652 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 2.7100 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -2.0585 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 5 1 0 10 1 1 0 11 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 7 1 0 16 15 1 0 17 16 1 0 18 12 1 0 19 13 1 0 20 14 1 0 21 16 1 0 21 12 1 0 22 17 1 0 1 23 1 6 2 24 1 1 3 25 1 6 26 4 1 0 27 4 1 0 5 28 1 6 29 6 1 0 30 6 1 0 31 8 1 0 32 9 1 0 33 11 1 0 12 34 1 6 13 35 1 1 14 36 1 6 15 37 1 1 16 38 1 6 39 17 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 44 22 1 0 M END > (1323) DEL_1GA8_A_500 > (1323) -767797.2321991465 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 0.4714 2.6715 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 1.9561 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 0.4995 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 0.2607 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 0.6287 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 0.4335 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 -0.1276 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -0.3345 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -0.4938 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.3008 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -0.4972 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -0.2593 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -0.6339 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 -0.4408 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 0.1247 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 0.3291 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 0.4980 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 0.3071 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -1.9538 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -2.6660 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 3.7240 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 2.5944 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 2.2280 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 2.0562 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 2.4339 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 1.0577 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 0.7180 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -0.0372 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 -0.9251 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -0.5795 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.0665 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.7308 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 0.0264 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 0.9328 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 0.5909 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -2.4341 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -2.0538 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -3.7186 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -2.5882 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -2.2204 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 4 1 0 11 3 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 11 1 0 20 19 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 2 1 0 25 2 1 0 26 5 1 0 27 6 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 13 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 20 1 0 M END > (1324) DES_1S9P_D_600 > (1324) -532750.6923130425 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -0.4675 2.6678 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.9550 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 0.4984 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 0.2606 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 0.6281 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 0.4339 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -0.1258 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -0.3315 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 -0.4915 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 -0.2996 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -0.4986 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -0.2607 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -0.6336 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -0.4396 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 0.1255 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 0.3312 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 0.4968 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 0.3048 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.9551 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -2.6659 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 2.5916 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 3.7201 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 2.2216 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 2.4348 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 2.0547 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 1.0559 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 0.7181 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4354 -0.0347 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 -0.9218 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -0.5781 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -1.0657 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 -0.7283 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 0.0297 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 0.9312 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 0.5875 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -2.0551 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -2.4363 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -2.5878 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -3.7187 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -2.2196 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 4 1 0 11 3 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 11 1 0 20 19 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 2 1 0 25 2 1 0 26 5 1 0 27 6 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 13 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 20 1 0 M END > (1325) DES_4ZN7_A_601 > (1325) -532750.8264549975 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 3.3992 1.6397 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 1.5443 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 0.2632 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -0.8875 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 -0.8141 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -2.0276 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -2.2030 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 -0.9405 -0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3029 0.2734 -0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7504 0.4782 -0.6897 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4337 1.5564 -0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9889 1.2966 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.1200 -0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7566 -1.1105 -0.1118 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6411 -2.2763 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -1.8757 -0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9575 -0.4112 0.4442 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9678 0.4658 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 0.7905 -2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 0.3951 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 1.4432 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -2.8312 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -0.0312 1.2285 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 0.1691 1.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.1562 -1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 -0.3266 1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 0.2305 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 2.2234 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 2.6050 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 2.4159 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 -1.8345 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9110 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.9242 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -2.4337 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -3.0395 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -0.7455 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.2337 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 2.2127 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 1.0991 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 -1.2299 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -3.2136 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -2.4036 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -1.8564 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.6635 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -0.3335 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 1.3596 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 1.7577 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 0.8108 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 0.0451 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 2.0800 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 0.9176 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 -3.8020 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -2.9690 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -2.4506 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 2.8761 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -0.8951 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 1.7833 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 16 1 0 9 23 1 1 24 3 2 0 25 11 1 0 17 26 1 1 27 20 2 0 28 21 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 6 11 37 1 1 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 16 43 1 6 44 18 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 19 1 0 50 21 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 22 1 0 55 25 1 0 56 26 1 0 57 28 1 0 M END > (1326) DEX_3MNP_A_784 > (1326) -836269.3796736845 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 3.3992 1.6398 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 1.5434 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 0.2619 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -0.8878 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -0.8133 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -2.0261 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -2.2024 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 -0.9401 -0.7750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3028 0.2740 -0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7507 0.4792 -0.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4333 1.5567 -0.1053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9892 1.2969 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.1199 -0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7562 -1.1103 -0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6407 -2.2765 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 -1.8758 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9571 -0.4113 0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9681 0.4649 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 0.7933 -2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 0.3949 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 1.4415 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 -2.8310 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.0303 1.2282 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 0.1669 1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 2.1553 -1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -0.3264 1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 0.2314 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 2.2215 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 2.6055 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 2.4144 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -1.8351 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -2.9097 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -1.9207 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -2.4330 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -3.0390 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -0.7451 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 2.2351 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 2.2129 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 1.0998 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -1.2294 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -3.2135 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -2.4042 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 -1.8568 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -0.3345 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 1.3590 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 0.6615 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 0.0505 -2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 1.7622 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 0.8107 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 2.0787 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 0.9147 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -2.9691 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 -2.4499 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -3.8018 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 2.8743 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.8955 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 1.7825 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 16 1 0 9 23 1 1 24 3 2 0 25 11 1 0 17 26 1 1 27 20 2 0 28 21 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 6 11 37 1 1 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 16 43 1 6 44 18 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 19 1 0 50 21 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 22 1 0 55 25 1 0 56 26 1 0 57 28 1 0 M END > (1327) DEX_4UDC_A_1778 > (1327) -836269.9097393161 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 3.3992 1.6399 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.5449 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 0.2637 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -0.8873 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -0.8142 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -2.0281 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -2.2033 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -0.9410 -0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3031 0.2736 -0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7509 0.4779 -0.6908 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4339 1.5565 -0.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9886 1.2973 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.1198 -0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7561 -1.1105 -0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6408 -2.2768 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -1.8754 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9567 -0.4110 0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9680 0.4640 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 0.7890 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 0.3956 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 1.4421 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -2.8305 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -0.0295 1.2274 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 0.1699 1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 2.1543 -1.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 -0.3266 1.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 0.2327 -0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 2.2230 0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 2.6052 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 2.4167 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.8343 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -2.9113 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -1.9250 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -2.4329 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -3.0403 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -0.7470 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 2.2351 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 2.2131 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 1.1009 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.2290 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -3.2135 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -2.4055 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -1.8558 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 0.6603 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -0.3357 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 1.3580 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 0.8081 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 0.0437 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 1.7564 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 2.0785 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 0.9150 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -2.9691 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 -2.4488 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -3.8011 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 2.8732 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -0.8948 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 1.7844 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 16 1 0 9 23 1 1 24 3 2 0 25 11 1 0 17 26 1 1 27 20 2 0 28 21 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 6 11 37 1 1 38 12 1 0 39 12 1 0 14 40 1 1 41 15 1 0 42 15 1 0 16 43 1 6 44 18 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 19 1 0 50 21 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 22 1 0 55 25 1 0 56 26 1 0 57 28 1 0 M END > (1328) DEX_6NWK_A_301 > (1328) -836269.2250772035 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 1.2019 -2.6852 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -0.5906 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.4124 0.7956 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1956 0.2955 0.1648 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2190 2.5344 0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 1.3467 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -1.1415 -0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9196 1.5976 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.3489 -0.3488 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7548 0.4645 -0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -1.5988 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 3.8354 0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 1.4774 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 0.5559 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 0.3060 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -0.2642 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -2.3323 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -1.9207 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 0.1716 0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 1.3880 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.0324 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 -2.7358 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -1.0020 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 0.3630 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 2.3949 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 1.0937 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 2.3271 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -1.2406 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -0.9836 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 1.4594 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 -0.0112 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 4.0786 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 3.8547 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -3.4035 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.7721 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -2.8409 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 7 4 1 0 9 7 1 0 9 3 1 0 9 1 1 0 12 5 1 0 13 8 2 0 13 5 1 0 14 4 1 0 14 3 1 0 15 8 1 0 15 2 2 0 16 15 1 0 16 11 2 0 16 10 1 0 17 11 1 0 18 17 2 0 18 2 1 0 19 13 1 0 19 3 1 0 19 2 1 0 20 6 1 0 21 7 1 0 22 1 1 0 3 23 1 1 4 24 1 1 25 5 1 0 26 6 1 0 27 6 1 0 7 28 1 6 9 29 1 6 30 10 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 17 1 0 35 20 1 0 36 21 1 0 M END > (1329) DF8_6FI6_A_402 > (1329) -674567.3045095976 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 2.0918 -0.0897 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.6968 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 1.2270 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 0.9692 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.1870 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -0.3538 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -1.1974 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -0.2692 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.8788 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 1.7168 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 1.4191 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -2.0959 -0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -2.0009 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -0.5631 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.2786 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -0.4904 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 0.8945 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 1.8392 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 1.3810 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -0.0188 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 1.1221 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 2.6073 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 2.0759 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -2.6686 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -2.6546 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -2.6127 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -1.3439 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -1.4520 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 0.0405 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 7 1 0 13 7 1 0 14 8 1 0 15 14 2 0 15 11 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 15 1 0 M END > (1330) DFH_4F6P_A_501 > (1330) -387533.30229056487 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 3.5760 -1.7514 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -1.3059 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -0.2859 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 0.3015 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -0.1748 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -1.1982 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 1.4461 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 2.1810 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 1.1677 1.3199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9771 0.2963 1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4255 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -0.8820 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -1.5028 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 -0.8221 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.4889 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 1.0984 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 1.8038 -2.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -1.3910 -0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -2.5444 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -1.7525 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 0.0975 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -1.5454 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 2.8452 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 2.7821 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 1.6945 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -1.4379 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -2.5239 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 1.0073 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 2.1139 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -2.2907 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 7 2 0 18 14 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 6 1 0 23 8 1 0 24 8 1 0 9 25 1 1 26 12 1 0 27 13 1 0 28 15 1 0 29 16 1 0 30 18 1 0 M END > (1331) DFL_4KZQ_A_1201 > (1331) -505183.10243648477 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3493 1.6341 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 0.7422 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1367 -0.7163 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -1.5567 0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 1.1619 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 1.2712 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -0.0503 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 0.0714 -1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 -1.0995 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -1.0693 -1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 1.5096 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 1.3936 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 0.8001 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -2.4650 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.4299 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 2.1356 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 1.5591 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.0241 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -0.7929 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1332) DGL_1ZUW_C_3301 > (1332) -346388.56335125415 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3400 -1.6370 -0.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 -0.7460 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1385 0.7138 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 1.5521 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -1.1623 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -1.2678 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.0539 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.0684 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 1.1039 0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0693 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.5152 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -1.3932 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -0.8082 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 2.4615 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -0.4300 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -2.1366 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -1.5505 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -2.0230 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 0.7961 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1333) DGL_2DWU_C_278 > (1333) -346388.4216331744 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3348 -1.6383 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -0.7481 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1392 0.7125 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 1.5493 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -1.1629 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -1.2661 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 0.0557 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -0.0668 1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 1.1061 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 1.0699 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -1.3947 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -1.5158 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -0.8127 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 2.4595 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -0.4307 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -2.1378 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -1.5450 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -2.0228 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 0.7978 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1334) DGL_2GZM_D_504 > (1334) -346388.4507366941 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3528 -1.6330 -0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -0.7407 0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1359 0.7173 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 1.5586 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -1.1617 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.2725 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 0.0488 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -0.0726 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 1.0978 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 1.0693 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -1.3926 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -1.5085 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -0.7969 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 2.4663 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -0.4301 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 -2.1353 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -1.5624 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -2.0245 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 0.7921 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1335) DGL_2JFQ_A_1267 > (1335) -346395.81647979113 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3393 1.6371 -0.9296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 0.7463 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1386 -0.7137 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -1.5518 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 1.1624 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 1.2676 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0541 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.0683 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -1.1041 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -1.0694 -1.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 1.5151 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 1.3935 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 0.8088 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -2.4613 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 0.4301 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 2.1368 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 1.5497 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 2.0230 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -0.7963 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1336) DGL_2VVT_B_1270 > (1336) -346393.7844629527 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3492 -1.6342 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -0.7421 -0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1368 0.7164 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 1.5569 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -1.1615 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -1.2709 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 0.0502 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -0.0722 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 1.0999 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 1.0690 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -1.5108 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -1.3928 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -0.8000 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 2.4650 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -0.4293 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -2.1351 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -1.5587 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -2.0239 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 0.7919 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1337) DGL_2W4I_E_1255 > (1337) -346388.5062674517 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3506 1.6335 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.7414 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1361 -0.7169 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -1.5576 0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 1.1617 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 1.2717 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -0.0495 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 0.0723 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -1.0987 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.0694 -1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 1.5092 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 1.3929 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 0.7986 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -2.4656 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 0.4298 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.1353 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.5602 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.0245 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.7920 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1338) DGL_3OEL_A_287 > (1338) -346388.45003117446 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3284 1.6404 0.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.7509 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1407 -0.7107 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.5460 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 1.1631 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.2636 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -0.0583 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 0.0647 1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -1.1091 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -1.0700 1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 1.5196 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 1.3946 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 0.8185 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -2.4570 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 0.4307 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 2.1384 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.5390 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 2.0218 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -0.7999 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1339) DGL_3OUT_B_266 > (1339) -346393.73757014395 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3318 1.6394 0.9307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 0.7494 -0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1400 -0.7116 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -1.5479 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 1.1628 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 1.2649 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -0.0570 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 0.0657 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -1.1076 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 -1.0696 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 1.5192 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 1.3935 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 0.8154 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -2.4584 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 0.4303 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 2.1378 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 1.5427 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 2.0221 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -0.7990 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1340) DGL_3UHF_B_260 > (1340) -346395.35530408117 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3511 1.6335 -0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 0.7415 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1363 -0.7168 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -1.5575 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.1619 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 1.2717 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -0.0496 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.0722 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -1.0989 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -1.0694 -1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 1.3937 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 1.5082 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 0.7986 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -2.4655 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 0.4302 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.1356 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 1.5603 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 2.0244 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -0.7920 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1341) DGL_5HJ7_B_301 > (1341) -346391.7801656551 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3508 1.6338 0.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 0.7416 -0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1366 -0.7167 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -1.5576 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 1.1614 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 1.2715 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -0.0498 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 0.0722 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -1.0992 -0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.0688 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 1.5102 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 1.3927 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 0.7988 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -2.4656 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 0.4292 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.1349 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.5609 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 2.0239 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -0.7920 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1342) DGL_5IJW_A_301 > (1342) -346388.1225757619 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3460 -1.6353 -0.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.7436 0.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1376 0.7154 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.5552 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.1617 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -1.2699 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 0.0516 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.0704 -1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 1.1012 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 1.0690 -1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -1.3928 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -1.5129 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.8030 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -0.4294 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -2.1356 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.5563 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 -2.0234 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.4638 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 0.7939 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 1 14 5 1 0 15 5 1 0 16 6 1 0 17 6 1 0 18 4 1 0 19 8 1 0 M END > (1343) DGL_5W1Q_A_301 > (1343) -346391.6533149723 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.5355 0.4678 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 -0.6559 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -0.5083 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 0.7758 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 1.8829 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 1.7290 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -1.6368 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.3058 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4075 -0.1534 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8388 0.2401 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 1.2591 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 1.5778 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8691 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 -0.1717 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 -0.4739 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 0.9767 -0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -2.8126 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -0.8483 -1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 1.1762 0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -2.4357 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 2.8395 -0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -1.8544 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6071 0.3395 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 2.8627 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -0.9519 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -0.5063 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.8147 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.3740 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.2827 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 -1.5630 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 0.5680 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -3.1980 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 2.6118 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -2.5342 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 8 1 0 21 6 1 0 22 2 1 0 23 1 1 0 24 5 1 0 8 25 1 1 9 26 1 6 27 11 1 0 28 12 1 0 29 15 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 34 22 1 0 M END > (1344) DH2_1GP5_A_385 > (1344) -694128.8334924821 $$$$ RDKit 3D 31 30 0 0 0 0 0 0 0 0999 V2000 3.0107 -2.0307 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -0.8541 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 0.4211 -0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2344 1.0157 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 0.1103 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 0.6923 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -0.0392 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 0.6497 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -1.5152 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.4167 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.0124 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -2.9204 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -2.1554 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -0.7553 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 0.2097 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 1.9906 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 1.1759 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -0.8700 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -0.0237 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 1.7424 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 0.6655 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 0.1928 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 0.5522 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 1.7094 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -1.9698 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -2.0352 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.6204 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 0.9961 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 2.3394 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 1.6546 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.9071 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 3 1 0 11 7 1 0 12 1 1 0 13 1 1 0 14 2 1 0 3 15 1 6 16 4 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 10 1 0 30 10 1 0 31 11 1 0 M END > (1345) DHM_1E00_A_600 > (1345) -294070.3429573136 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 1.3881 -0.2919 0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.7247 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 1.8746 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 0.3918 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -0.9287 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -1.9176 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -1.5790 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.0748 0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6013 1.0766 -0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6793 2.3682 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 0.5127 -0.6645 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0318 1.4723 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -0.5660 0.4435 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7984 -1.0485 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -1.6941 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 -1.2337 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 1.1560 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -1.2329 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -0.8942 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -2.9205 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -2.2640 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 0.5753 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 1.0695 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 2.6190 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.0276 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.2513 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -0.0802 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 -2.4795 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -2.1247 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 -0.3856 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 7 1 1 0 8 1 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 14 13 1 0 14 8 1 0 15 13 1 0 16 15 1 0 17 4 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 7 1 0 8 22 1 1 9 23 1 6 24 10 1 0 11 25 1 6 26 12 1 0 13 27 1 1 28 15 1 0 29 15 1 0 30 16 1 0 M END > (1346) DHZ_1CTT_A_295 > (1346) -525591.99657341 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 2.2637 2.4831 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 1.1546 -1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.2872 -0.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4121 -1.1969 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 0.7024 0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6735 1.7800 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -0.6002 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -1.7036 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -2.3947 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -1.7318 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 -2.1812 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -1.3857 -1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -0.3995 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 0.6599 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 0.9052 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 1.4479 0.8278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 1.2372 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.2849 1.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -0.5776 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 2.7458 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 1.1144 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 0.7945 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 0.3988 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -1.3016 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -1.7637 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 1.0460 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 1.4446 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -0.5117 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.7935 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -2.5693 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -3.3689 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -3.0347 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 -1.4912 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 2.2277 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 1.9413 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 24 4 1 0 25 4 1 0 5 26 1 6 27 6 1 0 28 7 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 16 1 0 35 17 1 0 M END > (1347) DIH_2P4S_B_403 > (1347) -572433.9996435835 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 2.2664 2.4829 1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 1.1553 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 0.2879 0.7177 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4166 -1.1957 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 0.7046 -0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6668 1.7819 -1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -0.5976 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -1.7020 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -2.3947 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -1.7312 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -2.1771 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -1.3817 1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -0.3990 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 0.6588 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 0.9057 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 1.4425 -0.8298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 1.2299 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.2793 -1.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.5793 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 2.7471 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 0.7933 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 1.1174 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 0.3981 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -1.7637 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 -1.2991 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 1.0491 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.4458 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.7891 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -0.5097 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -3.3677 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -2.5718 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 -3.0282 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.4847 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 2.2207 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 1.9308 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 24 4 1 0 25 4 1 0 5 26 1 1 27 6 1 0 28 7 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 16 1 0 35 17 1 0 M END > (1348) DIH_3BGS_A_301 > (1348) -572435.23296454 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 2.2692 2.4831 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 1.1547 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 0.2879 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4159 -1.1959 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.7046 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6664 1.7810 1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -0.5978 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -1.7020 0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -2.3937 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -1.7304 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -2.1763 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -1.3811 -1.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -0.3987 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 0.6583 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 0.9047 -0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 1.4419 0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 1.2298 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.2797 1.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -0.5788 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 2.7467 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 1.1151 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 0.7935 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 0.3988 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -1.2999 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -1.7636 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 1.0503 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 1.4440 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -0.5102 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -0.7897 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -2.5687 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -3.3676 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -3.0271 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 -1.4845 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.2195 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 1.9306 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 24 4 1 0 25 4 1 0 5 26 1 6 27 6 1 0 28 7 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 16 1 0 35 17 1 0 M END > (1349) DIH_3OCC_E_500 > (1349) -572431.3372686277 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -2.2729 2.4823 1.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 1.1539 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 0.2876 0.7169 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4177 -1.1961 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 0.7051 -0.7201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6639 1.7818 -1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -0.5969 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -1.7016 -0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.3938 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -1.7302 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -2.1750 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -1.3797 1.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -0.3983 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.6586 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 0.9057 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.4407 -0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 1.2278 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 0.2782 -1.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -0.5792 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.7468 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 1.1142 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.7920 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 0.3983 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -1.2998 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -1.7643 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 1.0507 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 1.4450 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -0.5091 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 -0.7882 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -2.5701 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -3.3672 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -3.0251 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -1.4822 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 2.2180 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 1.9276 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 24 4 1 0 25 4 1 0 5 26 1 1 27 6 1 0 28 7 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 16 1 0 35 17 1 0 M END > (1350) DIH_3OF3_F_500 > (1350) -572430.7771740762 $$$$ RDKit 3D 64 70 0 0 0 0 0 0 0 0999 V2000 -5.5062 0.9144 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 0.6979 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 0.1749 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 0.4015 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 2.3618 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 2.2828 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 1.0326 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -0.0013 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 0.0238 2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5801 0.9474 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 1.4814 2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 1.1875 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 1.0490 -1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 0.5932 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 0.4816 -2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -0.0195 -1.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 0.8085 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -0.0364 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 1.5447 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 1.7121 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 1.7500 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 1.3913 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 1.2333 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -0.1124 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -1.1541 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 -0.7020 -0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 0.6084 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 1.2729 2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -1.3956 -0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -1.3756 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -2.5319 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -2.5697 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -3.7381 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -4.9103 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -4.8904 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -3.7266 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 2.0009 -1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 0.1013 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -0.6055 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -0.3466 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 0.4651 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 3.3114 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 3.1517 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.8582 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 -0.6339 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -0.4118 3.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 1.1608 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 1.8204 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 2.0716 3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 1.4453 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -0.2057 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 2.3324 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 1.6323 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 1.9668 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 2.5446 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 -2.1878 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1785 1.1478 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -2.0601 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.6446 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -1.6886 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -3.7256 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -5.8195 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -5.7913 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -3.7620 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 7 6 1 0 10 1 1 0 10 9 1 0 11 10 1 0 11 9 1 0 12 1 2 0 13 12 1 0 13 2 1 0 14 1 1 0 14 2 2 0 15 2 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 4 1 0 18 3 1 0 19 3 1 0 20 19 1 0 21 20 1 0 21 4 1 0 22 20 1 0 23 22 1 0 23 8 2 0 23 5 1 0 24 8 1 0 24 7 2 0 25 24 1 0 26 25 2 0 27 26 1 0 27 7 1 0 28 22 2 0 29 18 1 0 30 29 1 0 30 16 1 0 31 29 1 0 32 31 2 0 33 32 1 0 34 33 2 0 35 34 1 0 36 35 2 0 36 31 1 0 37 17 2 0 38 3 1 0 39 3 1 0 40 4 1 0 41 4 1 0 42 5 1 0 43 6 1 0 44 8 1 0 45 9 1 0 46 9 1 0 47 10 1 0 48 11 1 0 49 11 1 0 50 15 1 0 51 15 1 0 52 19 1 0 53 19 1 0 54 21 1 0 55 21 1 0 56 25 1 0 57 27 1 0 58 30 1 0 59 30 1 0 60 32 1 0 61 33 1 0 62 34 1 0 63 35 1 0 64 36 1 0 M END > (1351) DJQ_6FIN_A_1009 > (1351) -1038642.8248431997 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.3808 0.4553 0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0483 0.2355 0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 1.2793 -0.7018 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1852 1.1237 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 2.5892 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 0.6268 -1.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9741 -0.4925 -1.9106 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 0.2570 0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6772 1.4094 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 -0.6295 1.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0082 -0.7745 0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 -2.0501 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -2.5978 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -1.0084 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -1.1965 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -2.4307 -0.2837 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -0.0947 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -0.1423 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 1.3602 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 2.4738 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 1.0626 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 1.2601 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 1.9453 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 3.0033 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 1.3193 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -0.3187 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 2.1124 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -0.1526 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -2.0207 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 -2.6743 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -2.5321 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -1.8188 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 2 1 0 15 14 2 0 16 15 1 0 17 15 1 0 17 4 1 0 18 17 2 0 19 4 1 0 19 2 1 0 20 19 2 0 1 21 1 1 3 22 1 6 23 4 1 0 24 5 1 0 6 25 1 6 8 26 1 6 27 9 1 0 10 28 1 1 29 12 1 0 30 12 1 0 31 13 1 0 32 14 1 0 M END > (1352) DK4_3L7C_A_843 > (1352) -721389.3248530042 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.8389 0.2383 -2.0476 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 1.0598 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.1956 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 2.0838 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 2.8461 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 2.6792 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 3.4168 1.3659 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.7698 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 1.6553 0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 0.5522 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 0.7425 0.3744 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -0.6674 0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -0.8038 0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 -1.9357 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 -2.1732 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -2.8233 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -2.0890 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -2.7063 0.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -2.0739 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -2.7328 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -2.0820 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -0.7867 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -0.1495 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.7886 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 0.1366 -0.0015 S 0 0 0 0 0 6 0 0 0 0 0 0 5.8228 -0.6406 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 1.4514 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 0.3044 1.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 0.6092 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 2.1782 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 3.5596 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 2.5149 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 -3.1132 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 -1.3944 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -3.6760 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -3.7402 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 -2.5493 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -0.2984 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 0.8494 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -0.2969 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 1.2636 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 21 2 0 25 24 1 0 26 25 2 0 27 25 2 0 28 25 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 9 1 0 33 15 1 0 34 15 1 0 35 18 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 28 1 0 41 28 1 0 M END > (1353) DKI_2CHL_A_1323 > (1353) -1324197.727188057 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.1908 3.4166 -1.3646 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 2.6777 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 2.8427 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 2.0790 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 1.1915 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 1.0577 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 0.2370 2.0471 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 1.7691 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 1.6565 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 0.5543 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 0.7460 -0.3753 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -0.6659 -0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -0.8035 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -1.9336 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 -2.1694 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 -2.8221 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -2.0888 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -2.7070 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -2.0747 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -0.7882 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.1509 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -2.7329 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -2.0818 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -0.7891 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 0.1366 0.0024 S 0 0 0 0 0 6 0 0 0 0 0 0 5.8209 -0.6414 0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 1.4503 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 0.3075 -1.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 3.5556 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 2.1717 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 0.6040 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 2.5167 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -3.1100 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -1.3909 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -3.6764 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.3007 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 0.8475 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -3.7398 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -2.5485 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -0.2881 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 1.2680 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 21 2 0 25 24 1 0 26 25 2 0 27 25 2 0 28 25 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 9 1 0 33 15 1 0 34 15 1 0 35 18 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 28 1 0 41 28 1 0 M END > (1354) DKI_2J51_A_1314 > (1354) -1324193.741173543 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 1.8390 0.2352 2.0464 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 1.0555 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 1.1872 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 2.0744 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 2.8397 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 2.6768 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 3.4172 -1.3621 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 1.7685 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 1.6575 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 0.5560 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 0.7491 -0.3753 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -0.6646 -0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -0.8033 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -1.9319 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -2.1669 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -2.8209 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -2.0885 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -2.7073 -0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -2.0753 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 -0.7898 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -0.1524 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -2.7327 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -2.0816 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 -0.7897 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 0.1366 0.0018 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.8212 -0.6422 0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 1.4488 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 0.3123 -1.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.5986 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 2.1655 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 3.5524 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 2.5183 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -3.1063 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.3874 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 -3.6764 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -0.3029 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 0.8453 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 -3.7390 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 -2.5477 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 -0.2859 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 1.2730 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 21 2 0 25 24 1 0 26 25 2 0 27 25 2 0 28 25 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 9 1 0 33 15 1 0 34 15 1 0 35 18 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 28 1 0 41 28 1 0 M END > (1355) DKI_2WU6_A_1484 > (1355) -1324195.1964053996 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 1.8366 -0.2384 2.0476 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 -1.0599 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.1957 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 -2.0841 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -2.8465 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -2.6795 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -3.4172 -1.3660 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -1.7699 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -1.6556 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -0.5527 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -0.7435 -0.3744 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 0.6671 -0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 0.8042 -0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 1.9352 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 2.1718 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 2.8234 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 2.0895 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 2.7074 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 2.0751 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 0.7878 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 0.1506 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 2.7342 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 2.0833 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 0.7897 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 -0.1360 0.0024 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.5279 -1.4477 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 0.6439 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 -0.3136 -1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -0.6093 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -2.1783 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 -3.5602 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -2.5152 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 3.1126 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 1.3935 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 3.6772 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 0.2995 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 -0.8485 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 3.7418 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 2.5508 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 0.2847 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -1.2745 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 21 2 0 25 24 1 0 26 25 2 0 27 25 2 0 28 25 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 9 1 0 33 15 1 0 34 15 1 0 35 18 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 28 1 0 41 28 1 0 M END > (1356) DKI_3HMI_A_1 > (1356) -1324197.2269921082 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 1.1947 -3.4178 -1.3648 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -2.6795 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -2.8462 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -2.0831 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -1.1946 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -1.0592 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -0.2376 2.0468 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -1.7697 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -1.6553 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -0.5522 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -0.7422 -0.3776 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 0.6674 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 0.8040 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 1.9355 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 2.1722 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 2.8232 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 2.0890 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 2.7065 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 2.0741 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 0.7865 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 0.1492 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 2.7332 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 2.0823 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 0.7886 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -0.1367 0.0021 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.8228 0.6414 0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -1.4505 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 -0.3071 -1.5824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -3.5600 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -2.1771 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -0.6076 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -2.5147 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 3.1133 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 1.3947 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 3.6762 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 0.2981 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -0.8500 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 3.7409 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 2.5499 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -1.2674 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2095 0.2899 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 2 0 17 16 1 0 17 13 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 21 2 0 25 24 1 0 26 25 2 0 27 25 2 0 28 25 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 9 1 0 33 15 1 0 34 15 1 0 35 18 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 28 1 0 41 28 1 0 M END > (1357) DKI_4AAA_A_500 > (1357) -1324194.4528177336 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.1172 0.2896 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2727 -0.0866 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 1.2177 -0.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4914 0.5648 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 2.5392 -0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 0.7441 -1.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8419 -0.3776 -1.9284 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 0.4424 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2714 1.6264 0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -0.5669 1.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8873 -0.8621 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -1.9096 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.3802 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -1.3660 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -1.7092 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -0.7184 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -0.8927 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 0.9404 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 2.0909 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 0.8741 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 1.1437 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 1.3067 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 2.8299 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 1.5182 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -0.0124 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 2.2432 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -0.1217 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -1.7861 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -2.6320 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -2.3686 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -2.0697 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -2.7208 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 2 1 0 15 14 2 0 16 15 1 0 16 4 1 0 17 16 2 0 18 4 1 0 18 2 1 0 19 18 2 0 1 20 1 1 3 21 1 6 22 4 1 0 23 5 1 0 6 24 1 6 8 25 1 6 26 9 1 0 10 27 1 1 28 12 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 15 1 0 M END > (1358) DKX_3L79_A_843 > (1358) -659086.5197191729 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.0988 0.2634 0.4577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2803 -0.1218 0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.1897 -0.6945 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5289 0.5925 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 2.5179 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.7460 -1.1483 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8706 -0.3840 -1.9266 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.8681 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 0.4746 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1957 1.6727 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -0.5525 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8909 -0.8774 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -1.8769 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 -2.3494 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -1.3793 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -1.6954 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -0.6414 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 0.9278 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 2.0580 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.8550 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.0899 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 2.7598 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 1.5275 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -1.7783 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -0.0915 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 0.0488 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 2.2640 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -0.1077 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 -1.7311 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -2.6105 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.3220 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -2.0977 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -2.6957 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 3 1 0 6 3 1 0 7 6 1 0 9 6 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 1 1 0 13 11 1 0 14 13 1 0 15 2 1 0 16 15 2 0 17 16 1 0 17 8 1 0 17 4 2 0 18 4 1 0 18 2 1 0 19 18 2 0 1 20 1 1 3 21 1 6 22 5 1 0 6 23 1 6 24 8 1 0 25 8 1 0 9 26 1 6 27 10 1 0 11 28 1 1 29 13 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 16 1 0 M END > (1359) DKZ_3L7B_A_843 > (1359) -646601.3208777929 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -5.3919 -1.6200 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 -1.0489 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0399 -0.1156 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 0.9505 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 0.4212 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -0.5467 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -0.1357 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -1.1113 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -0.7663 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -1.6657 0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -3.0351 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 1.2026 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 1.5554 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.5909 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 0.8811 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 2.0750 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 3.1729 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 1.8967 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 0.6478 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 3.0029 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 2.7860 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 1.4882 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 0.4382 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -0.9487 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 -1.3018 -0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -2.6255 -0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -3.1525 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -2.0956 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -2.3277 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 -2.1411 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -1.8376 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -0.5691 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3793 1.6012 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 1.5071 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6727 -0.0986 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 1.2337 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -2.1480 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -3.2736 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -3.3757 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -3.5481 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 1.9926 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 2.5932 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 0.0795 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 3.9908 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 3.6202 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 1.2593 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0013 -3.1177 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 -4.2106 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -2.1085 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 7 1 0 13 12 2 0 14 13 1 0 14 9 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 19 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 1 0 28 27 2 0 28 24 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 8 1 0 38 11 1 0 39 11 1 0 40 11 1 0 41 12 1 0 42 13 1 0 43 15 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 26 1 0 48 27 1 0 49 28 1 0 M END > (1360) DL1_6BFN_A_601 > (1360) -800123.4035433314 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -0.2431 -0.7669 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -0.9548 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -0.7567 -1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -1.0679 -1.5097 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -1.4747 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.4300 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -1.7409 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -1.5352 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -1.0360 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -0.7717 0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8249 -2.0418 0.1237 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -0.9057 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 0.4958 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 1.4967 -1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 0.4807 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.7159 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 1.9878 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 2.3989 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 2.5772 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 2.3495 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 1.9564 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7770 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -0.3927 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -0.4010 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -1.7658 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -2.1171 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 -1.7549 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -0.8219 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -1.1600 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -0.9694 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 2.5076 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 1.6445 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 2.5699 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 2.8914 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 2.4791 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 1.7839 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 1.4644 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 15 10 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 1 1 0 24 3 1 0 25 5 1 0 26 7 1 0 27 8 1 0 10 28 1 1 29 12 1 0 30 12 1 0 31 16 1 0 32 16 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 21 1 0 37 22 1 0 M END > (1361) DLR_5AG5_A_1422 > (1361) -812761.6021239671 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -1.3658 1.8156 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 0.3974 -0.4638 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6494 -0.2838 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -1.5123 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 -0.2934 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 0.2561 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -0.3408 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 0.1969 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.3233 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 0.2108 0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 2.2835 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 1.9539 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.2615 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -1.9228 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -1.3673 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -0.1248 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 1.3403 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 0.0327 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -1.4303 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -0.1059 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 1.2856 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -0.0464 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 -0.0979 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -1.3346 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 M END > (1362) DLY_2ATS_A_3001 > (1362) -312110.7990830538 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 -1.4388 -3.4612 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -2.0181 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.5898 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -2.5372 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -0.3000 -0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 0.5980 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 2.0387 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 2.5124 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 2.8178 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 2.3878 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 3.1543 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 1.0866 0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 0.2428 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.0906 0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.4048 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -1.1114 0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0069 -2.3463 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -0.3272 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2524 0.4664 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 0.5593 -0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6517 1.3323 -0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -0.2457 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 -0.9401 -1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -4.0753 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -3.6534 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -3.7585 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -3.1837 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 -1.9495 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -3.1579 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 3.8093 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -2.4510 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -0.7745 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -0.4804 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -2.1562 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 -1.0545 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 1.0927 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 1.2079 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 1.9912 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.9890 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 0.4477 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -0.2809 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 2 0 13 6 1 0 14 13 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 4 1 0 28 4 1 0 29 4 1 0 30 9 1 0 31 15 1 0 32 15 1 0 16 33 1 6 34 17 1 0 18 35 1 1 36 19 1 0 20 37 1 1 38 21 1 0 39 22 1 0 40 22 1 0 41 23 1 0 M END > (1363) DLZ_3A3G_B_191 > (1363) -738831.9726946456 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 3.3770 -2.8138 -1.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -1.8338 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -1.8830 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -1.7791 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -1.6834 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.6167 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -1.7334 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -1.4250 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -1.2663 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -0.5302 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -2.5493 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -1.9259 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -0.5768 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.6297 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 0.9215 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 2.0443 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 2.9336 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 2.6850 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.5291 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 2.2225 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 3.2534 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 2.9539 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 1.7976 -0.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 1.2988 -0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -1.7517 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -1.6043 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -1.4490 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -2.1543 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -0.4086 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -0.6558 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -0.4838 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 0.5023 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 -1.0242 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 -3.1460 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -3.0950 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -2.3910 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -2.0275 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -0.5179 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.2801 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 3.8072 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 3.3839 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.3180 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 7 2 0 12 3 1 0 13 2 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 16 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 15 1 0 40 17 1 0 41 18 1 0 42 19 1 0 M CHG 2 9 1 20 -1 M END > (1364) DN3_4DE2_A_301 > (1364) -667041.2677812652 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 6.8810 0.0856 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 -0.1326 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.8050 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 -1.3790 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -1.3234 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 0.1218 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 0.6642 -1.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7166 -0.1617 -2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 0.7214 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9173 1.0298 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 1.8237 -0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8877 3.1073 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -0.6684 0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6410 -1.0294 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 -1.6574 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.6969 0.6774 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4150 -2.0724 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.4349 0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9898 1.7660 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 0.3585 0.8877 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0141 0.6551 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -1.0428 0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7743 -2.1478 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -1.2979 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 -0.2383 -1.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3700 -0.3322 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 1.1533 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 1.3993 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 1.8597 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -1.9548 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -1.7109 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 1.6927 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 -0.7699 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 0.5097 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 1.9657 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.1081 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 0.2547 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 1.6804 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 3.3601 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -2.0892 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -0.8520 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -1.5336 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -0.5660 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -2.8403 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -2.2769 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 0.3345 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 2.6029 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 1.8989 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 1.7096 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 0.4219 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 0.0738 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 -1.0978 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -2.0655 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -3.1207 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 -2.2738 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -1.3232 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -0.4259 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -0.1720 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 1.9054 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 1.2467 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 2.4004 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 1.3919 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 9 1 0 14 13 1 0 14 8 1 0 13 15 1 1 16 13 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 11 1 0 20 18 1 0 20 21 1 1 22 20 1 0 23 22 1 0 23 17 1 0 24 22 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 27 1 0 28 20 1 0 29 3 1 0 30 5 1 0 31 5 1 0 7 32 1 6 33 8 1 0 34 8 1 0 35 10 1 0 36 10 1 0 37 10 1 0 11 38 1 6 39 12 1 0 40 14 1 0 41 14 1 0 42 15 1 0 16 43 1 1 44 17 1 0 45 17 1 0 18 46 1 6 47 19 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 21 1 0 22 52 1 1 53 23 1 0 54 23 1 0 55 24 1 0 56 24 1 0 25 57 1 6 58 26 1 0 59 27 1 0 60 27 1 0 61 28 1 0 62 28 1 0 M END > (1365) DOG_1LKE_A_500 > (1365) -799425.1966455302 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 -6.8799 0.0865 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8120 -0.1320 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 0.8051 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -1.3784 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 -1.3233 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 0.1216 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 0.6634 1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7185 -0.1628 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 0.7206 -0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9170 1.0282 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 1.8232 0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8891 3.1066 0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -0.6688 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6403 -1.0284 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -1.6588 -0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -0.6970 -0.6753 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4156 -2.0721 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.4351 -0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9892 1.7660 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 0.3593 -0.8871 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0124 0.6571 -2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.0421 -0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7737 -2.1471 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.2983 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -0.2389 1.3319 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3722 -0.3316 0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 1.1524 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 1.4000 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 1.8598 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -1.9555 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 -1.7103 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 1.6919 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.7725 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.5086 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 0.2519 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 1.9632 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 1.1077 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 1.6802 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 3.3586 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -2.0887 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 -0.8477 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.5365 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -0.5662 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -2.8406 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -2.2760 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 0.3346 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 2.6031 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 1.8993 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.0758 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 1.7116 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 0.4247 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.0966 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -2.0643 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -3.1200 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -2.2742 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -1.3241 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 -0.4276 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 -0.1696 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 1.9047 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 1.2442 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 2.4009 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 1.3941 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 1 0 9 10 1 6 11 9 1 0 12 11 1 0 13 9 1 0 14 13 1 0 14 8 1 0 13 15 1 6 16 13 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 11 1 0 20 18 1 0 20 21 1 6 22 20 1 0 23 22 1 0 23 17 1 0 24 22 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 27 1 0 28 20 1 0 29 3 1 0 30 5 1 0 31 5 1 0 7 32 1 1 33 8 1 0 34 8 1 0 35 10 1 0 36 10 1 0 37 10 1 0 11 38 1 1 39 12 1 0 40 14 1 0 41 14 1 0 42 15 1 0 16 43 1 6 44 17 1 0 45 17 1 0 18 46 1 1 47 19 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 21 1 0 22 52 1 6 53 23 1 0 54 23 1 0 55 24 1 0 56 24 1 0 25 57 1 1 58 26 1 0 59 27 1 0 60 27 1 0 61 28 1 0 62 28 1 0 M END > (1366) DOG_4J8T_A_201 > (1366) -799424.1427507647 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 -6.8799 0.0868 -0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8121 -0.1318 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 0.8052 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 -1.3784 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -1.3234 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 0.1215 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 0.6631 1.0498 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7189 -0.1631 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 0.7203 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9170 1.0277 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 1.8231 0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8895 3.1063 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -0.6689 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6398 -1.0279 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -1.6592 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.6970 -0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4158 -2.0721 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.4352 -0.2155 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9889 1.7660 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 0.3597 -0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0123 0.6579 -2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.0418 -0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7737 -2.1466 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -1.2985 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.2392 1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3724 -0.3316 0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 1.1521 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 1.4002 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 1.8599 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -1.9556 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -1.7106 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 1.6916 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -0.7736 2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.5081 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 1.1066 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 0.2516 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 1.9629 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 1.6800 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 3.3586 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -2.0884 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -0.8459 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -1.5367 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -0.5662 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.8405 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -2.2759 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 0.3348 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 2.6032 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 1.8991 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 0.4248 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 0.0776 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 1.7127 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -1.0960 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -2.0634 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -3.1196 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -2.2744 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -1.3246 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -0.4284 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -0.1689 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 1.9043 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 1.2435 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.4011 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 1.3947 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 1 0 9 10 1 6 11 9 1 0 12 11 1 0 13 9 1 0 14 13 1 0 14 8 1 0 13 15 1 6 16 13 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 11 1 0 20 18 1 0 20 21 1 6 22 20 1 0 23 22 1 0 23 17 1 0 24 22 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 27 1 0 28 20 1 0 29 3 1 0 30 5 1 0 31 5 1 0 7 32 1 1 33 8 1 0 34 8 1 0 35 10 1 0 36 10 1 0 37 10 1 0 11 38 1 1 39 12 1 0 40 14 1 0 41 14 1 0 42 15 1 0 16 43 1 6 44 17 1 0 45 17 1 0 18 46 1 1 47 19 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 21 1 0 22 52 1 6 53 23 1 0 54 23 1 0 55 24 1 0 56 24 1 0 25 57 1 1 58 26 1 0 59 27 1 0 60 27 1 0 61 28 1 0 62 28 1 0 M END > (1367) DOG_5BVB_C_201 > (1367) -799423.8672171496 $$$$ RDKit 3D 57 59 0 0 0 0 0 0 0 0999 V2000 2.7392 2.7056 -0.3532 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.5170 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 1.6771 -1.8793 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 1.3537 -1.6857 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 0.4018 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -0.6064 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 0.4140 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -0.6214 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -1.6348 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -1.6299 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -2.6729 1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -2.6981 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -3.7483 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -1.5416 1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -1.3009 0.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7094 -0.6576 -0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1558 -0.4646 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -1.3806 -1.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -2.4958 -2.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0863 -3.3751 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -3.1531 -2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.3866 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -0.1726 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 0.3273 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 1.7682 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 2.5042 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 2.9589 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 3.5991 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 3.8094 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 3.3859 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 2.7350 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -0.6257 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 1.2118 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 -0.6362 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -2.4440 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 -3.5838 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -0.7199 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -2.2759 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 0.3231 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -1.4511 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 0.0064 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -2.1461 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -3.7500 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -2.4200 -3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -3.5432 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.9692 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 0.5682 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -0.8396 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 0.5108 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 -1.1400 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 2.1664 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 1.9501 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.8163 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 3.9415 2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 4.3071 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 3.5643 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 2.4069 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 15 1 0 23 22 1 0 24 23 1 0 24 17 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 11 1 0 37 14 1 0 15 38 1 6 16 39 1 1 40 17 1 0 41 17 1 0 19 42 1 6 43 20 1 0 44 21 1 0 45 21 1 0 46 21 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 51 25 1 0 52 25 1 0 53 27 1 0 54 28 1 0 55 29 1 0 56 30 1 0 57 31 1 0 M END > (1368) DOJ_6BG3_A_1301 > (1368) -969220.6493276993 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.5176 1.9075 0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 0.8285 -0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8852 -0.5236 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -1.4887 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -0.7157 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 0.7594 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 0.3168 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 1.2431 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -1.0302 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 0.8300 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -1.4445 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -0.5153 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 1.7109 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 1.9641 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.0266 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -2.3330 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 0.0628 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 1.7574 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 2.2942 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -1.7595 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 1.5609 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -2.4953 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -0.8387 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 2 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 12 11 1 0 12 10 2 0 13 1 1 0 14 1 1 0 2 15 1 6 16 4 1 0 17 6 1 0 18 6 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 M END > (1369) DPN_5E2L_B_509 > (1369) -348383.35280829447 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 4.5358 0.4667 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.6566 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -0.5083 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 0.7760 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 1.8827 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 1.7281 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -1.6364 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.3049 0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4074 -0.1522 -0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8386 0.2413 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 1.2577 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 1.5752 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 0.8678 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -0.1701 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.4711 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 0.9776 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -2.8124 0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -0.8453 -1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 1.1733 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -2.4344 0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 2.8381 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -1.8552 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 0.3379 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 2.8627 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 -0.9511 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 -0.5049 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 1.8121 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 2.3692 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -1.2779 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -1.5579 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 0.5662 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -3.1970 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 2.6099 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 -2.5348 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 8 1 0 21 6 1 0 22 2 1 0 23 1 1 0 24 5 1 0 8 25 1 1 9 26 1 6 27 11 1 0 28 12 1 0 29 15 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 34 22 1 0 M END > (1370) DQH_1GP5_A_380 > (1370) -694138.8985585304 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.5350 -0.4691 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 0.6553 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 0.5086 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -0.7748 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -1.8825 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -1.7297 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 1.6374 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.3067 0.4976 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4081 0.1555 -0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8388 -0.2392 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.2614 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -1.5817 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -0.8712 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 0.1729 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.4766 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -0.9749 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 2.8131 0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 0.8511 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.1799 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 2.4371 0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 -2.8407 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 1.8533 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6067 -0.3417 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -2.8619 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 0.9516 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 0.5102 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -1.8182 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -2.3804 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 1.2880 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 1.5681 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 -0.5702 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 3.1991 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -2.6139 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 2.5336 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 8 1 0 21 6 1 0 22 2 1 0 23 1 1 0 24 5 1 0 8 25 1 1 9 26 1 6 27 11 1 0 28 12 1 0 29 15 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 34 22 1 0 M END > (1371) DQH_2C29_D_1331 > (1371) -694134.9663378084 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 4.5353 0.4687 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -0.6553 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -0.5080 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.7759 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 1.8833 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 1.7297 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -1.6368 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.3062 0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4076 -0.1540 -0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8388 0.2390 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 1.2528 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 1.5710 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8669 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -0.1686 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -0.4703 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 0.9764 -0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 -2.8125 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 -0.8405 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 1.1735 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -2.4361 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 2.8403 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -1.8536 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 0.3408 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 2.8629 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -0.9520 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -0.5070 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 1.8047 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 2.3631 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -1.2751 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 -1.5518 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 0.5690 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -3.1984 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 2.6127 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -2.5336 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 8 1 0 21 6 1 0 22 2 1 0 23 1 1 0 24 5 1 0 8 25 1 1 9 26 1 6 27 11 1 0 28 12 1 0 29 15 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 34 22 1 0 M END > (1372) DQH_3TVQ_A_380 > (1372) -694138.0242386727 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 1.2979 -0.6028 0.8403 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6939 -1.1911 0.5398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2972 -0.5690 -0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2628 0.9663 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8170 1.4124 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6976 2.9225 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -1.1940 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -1.4506 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6200 -2.5882 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -1.0341 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -1.7573 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 1.3797 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.9302 0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5964 0.5449 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 0.7459 0.7189 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5162 2.1895 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 0.8135 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -2.1596 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -0.0751 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 2.5297 -0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -0.8597 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.9323 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.9041 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 1.4115 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.0893 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 3.2721 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 3.4119 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 3.1821 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -2.2700 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -0.8178 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.7449 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -2.8762 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -0.4656 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -1.5043 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -2.8247 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.3636 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -1.2339 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 0.8883 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.1509 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 0.4983 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 2.8833 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 2.3013 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -1.8088 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 1.8461 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 9 2 1 0 10 3 1 0 11 8 1 0 12 4 1 0 13 11 1 0 13 7 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 5 1 0 17 1 1 0 18 8 1 0 19 15 1 0 19 8 1 0 20 16 1 0 1 21 1 1 2 22 1 1 3 23 1 6 4 24 1 6 5 25 1 6 26 6 1 0 27 6 1 0 28 6 1 0 29 7 1 0 30 7 1 0 8 31 1 1 32 9 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 12 1 0 13 37 1 1 38 14 1 0 39 14 1 0 15 40 1 1 41 16 1 0 42 16 1 0 43 18 1 0 44 20 1 0 M END > (1373) DS8_6FHY_B_401 > (1373) -650790.557989303 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 3.5449 1.7240 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0552 1.9502 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 0.8766 0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7255 -0.5149 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2534 -0.5912 0.1976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8256 -1.9174 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 2.6670 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 0.4503 -0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 -3.0004 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -1.5580 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.1191 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 0.4251 0.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7042 1.1209 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5545 2.5076 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 0.7836 -0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6929 1.3501 -0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -0.7456 -0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3196 -1.2968 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -1.3180 -0.6812 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4932 -0.9682 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -2.8372 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 1.8049 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 1.9142 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 2.9417 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 0.9705 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -0.6825 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -0.5325 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -1.8340 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -2.0861 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 2.4156 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -2.9199 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 -1.4800 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 0.8522 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 2.1875 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 0.4684 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 0.7360 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 2.9151 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 1.2428 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 0.7266 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 -0.9844 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -1.4523 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -0.8872 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -3.2002 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 -3.2801 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -3.1403 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 5 1 0 8 1 1 0 9 6 1 0 10 4 1 0 11 3 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 19 1 0 20 12 1 0 21 19 1 0 1 22 1 1 23 2 1 0 24 2 1 0 3 25 1 1 4 26 1 6 5 27 1 1 28 6 1 0 29 6 1 0 30 7 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 11 1 0 12 35 1 1 13 36 1 1 37 14 1 0 15 38 1 6 39 16 1 0 17 40 1 6 41 18 1 0 19 42 1 6 43 21 1 0 44 21 1 0 45 21 1 0 M END > (1374) DSQ_6FHX_A_404 > (1374) -698017.611117695 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 7.1705 0.4569 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 1.3072 0.1392 S 0 0 0 0 0 6 0 0 0 0 0 0 5.8753 2.5380 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 1.6671 -1.5048 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 0.3646 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -1.0050 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 1.0148 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 0.2946 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -1.7315 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -1.0859 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -1.8673 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -1.5390 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -2.5092 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -2.3684 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -1.2615 -0.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -3.4789 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -4.2515 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 -3.7228 0.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 -0.4017 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -0.3134 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.9335 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 0.8085 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 1.2711 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2555 1.3550 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 1.6798 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5150 2.9885 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 2.9093 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 2.5876 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 2.6589 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 1.2661 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -1.4801 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 2.0787 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 0.7938 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -2.8034 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -2.8504 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -5.2391 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.4085 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -0.0000 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 1.7421 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 0.4607 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 0.4066 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 2.1346 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 0.8703 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0836 1.7514 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0514 3.1991 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 3.8077 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 2.1285 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 3.8560 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 3.3920 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 2.5221 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 6 1 0 10 9 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 12 2 0 20 19 1 0 20 15 2 0 22 21 1 0 22 20 1 0 23 21 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 28 23 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 11 1 0 36 17 1 0 37 19 1 0 38 21 1 0 39 21 1 0 40 23 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 25 1 0 45 26 1 0 46 26 1 0 47 27 1 0 48 27 1 0 49 28 1 0 50 28 1 0 M END > (1375) DT1_2C6I_A_1299 > (1375) -1036944.6945964125 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -1.7326 -1.3460 -1.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 -0.8783 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 0.4353 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 1.3974 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 2.4765 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.9491 -1.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4886 1.6451 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.5581 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 -1.0612 -1.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 0.8108 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -0.0952 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -1.3968 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 -1.7938 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -2.1138 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -0.7335 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.1968 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -1.0338 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -2.3992 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -2.9420 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 1.1459 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 2.0572 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 3.2205 0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.5584 0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8855 0.1469 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -0.2183 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 1.2479 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 2.6995 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 1.1639 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 1.8277 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 0.2041 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 -2.1100 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -2.8050 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -2.5035 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 -0.5959 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -3.0462 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -4.0092 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 2.2479 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 6 1 0 8 1 1 0 9 8 2 0 10 3 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 2 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 16 1 0 21 20 1 0 22 21 2 0 23 21 1 0 23 7 1 0 24 23 1 0 24 15 1 0 25 24 2 0 6 26 1 6 27 7 1 0 28 7 1 0 29 10 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 17 1 0 35 18 1 0 36 19 1 0 23 37 1 1 M END > (1376) DTC_5FUQ_B_1275 > (1376) -742619.7675750079 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 -0.9439 1.5980 0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 0.6700 -0.2652 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0210 0.7757 -0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5280 2.1824 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 3.1159 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -0.1331 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -0.7786 -0.0136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8713 -1.7167 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -1.4717 -0.6971 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7150 -1.8775 0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 -1.8755 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -1.0320 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -0.5292 0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8002 -1.2798 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5799 -2.6628 0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.7973 -0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8903 -1.4278 -0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.7348 -0.5229 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5598 1.0923 0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.3676 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7015 0.8741 0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 2.8854 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 1.4448 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 0.9515 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 0.5641 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 2.1446 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 2.4927 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 2.9777 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -1.0154 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -2.7539 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -1.5478 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -2.0405 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 -2.5929 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -2.1706 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 -0.8828 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.6208 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -2.1118 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -0.7020 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 -1.0511 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -3.0638 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -1.1023 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -0.9084 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.0829 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 1.1644 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 1.0910 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 3.1803 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 3.3048 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 3.2787 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 2 1 0 8 7 1 0 9 8 1 0 9 6 1 0 10 9 1 0 11 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 13 1 0 22 20 1 0 23 1 1 0 2 24 1 6 3 25 1 1 26 4 1 0 27 4 1 0 28 5 1 0 7 29 1 1 30 8 1 0 31 8 1 0 9 32 1 6 33 11 1 0 34 11 1 0 35 11 1 0 36 12 1 0 37 12 1 0 13 38 1 1 14 39 1 1 40 15 1 0 16 41 1 6 42 17 1 0 18 43 1 6 44 19 1 0 20 45 1 6 46 22 1 0 47 22 1 0 48 22 1 0 M END > (1377) DTK_6FLU_A_402 > (1377) -722699.6474668276 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 1.0357 -1.7136 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 -2.7402 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -2.6959 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -1.4645 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -0.2855 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -0.4905 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -1.3707 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -0.1506 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 1.0442 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 0.9634 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 0.5820 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 0.6555 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 -0.4656 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -0.3147 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 0.9539 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 2.0644 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 1.9267 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 -1.3944 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 0.0523 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 -1.0753 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 2.1955 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 3.4217 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -3.7213 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -2.2979 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.8749 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 1.4840 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -1.4452 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 1.0463 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 3.0517 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 2.8043 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -2.2020 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 -1.6887 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 -1.6902 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8953 -0.6826 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 3.5364 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 3.5379 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 4.1889 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 6 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 14 1 0 19 8 1 0 20 19 1 0 21 9 1 0 22 21 1 0 23 2 1 0 24 7 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 32 20 1 0 33 20 1 0 34 20 1 0 35 22 1 0 36 22 1 0 37 22 1 0 M END > (1378) DTQ_1DI8_A_500 > (1378) -633380.7604953928 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -1.0357 -1.7136 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -2.7402 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -2.6959 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -1.4645 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -0.2855 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -0.4905 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.1506 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 1.0443 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 0.9634 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 0.5820 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 0.6554 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -0.4656 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -0.3147 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 0.9540 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 2.0644 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 1.9266 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -1.3944 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 0.0524 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -1.0751 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 2.1955 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 3.4216 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.7213 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -2.2979 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 1.8749 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 1.4840 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 -1.4453 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 1.0464 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 3.0518 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 2.8042 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 -2.2020 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 -0.6823 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -1.6883 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -1.6903 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 3.5384 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 3.5357 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 4.1889 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 6 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 14 1 0 19 8 1 0 20 19 1 0 21 9 1 0 22 21 1 0 23 2 1 0 24 7 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 32 20 1 0 33 20 1 0 34 20 1 0 35 22 1 0 36 22 1 0 37 22 1 0 M END > (1379) DTQ_3NYV_A_701 > (1379) -633378.7513115543 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -1.0358 -1.7134 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -2.7401 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 -2.6959 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -1.4644 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -0.2853 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -0.4903 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.1507 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.0442 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 0.9635 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 0.5822 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 0.6556 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.4655 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -0.3148 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 0.9538 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 2.0643 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 1.9267 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 -1.3946 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 0.0521 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -1.0756 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 2.1955 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 3.4217 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -3.7211 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -2.2980 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 1.8750 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 1.4842 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1238 -1.4451 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5994 1.0461 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 3.0516 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 2.8044 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -2.2022 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 -1.6900 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -0.6831 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 -1.6895 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 3.5386 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 3.5358 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 4.1889 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 6 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 14 1 0 19 8 1 0 20 19 1 0 21 9 1 0 22 21 1 0 23 2 1 0 24 7 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 32 20 1 0 33 20 1 0 34 20 1 0 35 22 1 0 36 22 1 0 37 22 1 0 M END > (1380) DTQ_4BTK_A_1337 > (1380) -633379.437744533 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 3.0339 -1.1843 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.0566 0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5016 -0.5338 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -0.9363 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -2.1478 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 -2.1193 -0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.8783 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -0.3634 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 0.9453 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 1.7253 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 1.2205 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -0.0980 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.0223 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 2.1835 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 0.8654 -1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 -1.5798 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.8738 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 0.3851 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 0.2747 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -1.3820 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -3.0426 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -2.8862 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -0.9697 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 1.3795 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 2.7451 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.8307 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 2.8314 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 12 4 1 0 13 2 1 0 14 13 1 0 15 13 2 0 16 1 1 0 17 1 1 0 2 18 1 1 19 3 1 0 20 3 1 0 21 5 1 0 22 6 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 14 1 0 M END > (1381) DTR_5E5G_B_506 > (1381) -431006.693896716 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 6.9231 0.3315 0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 0.0554 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 0.9474 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 -1.2226 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -1.2332 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 0.2077 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.6969 -1.1531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7275 -0.2652 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 0.9026 -0.0359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3265 1.9261 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 1.9531 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 1.4076 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -0.4943 0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6927 -1.0657 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -1.3705 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 -0.4510 0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3380 -1.8534 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 0.5892 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0719 0.5755 0.8004 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0603 1.4987 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 1.0864 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 -0.8550 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7032 -1.8562 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -1.3264 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -0.3795 -1.3337 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4316 1.0374 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 -0.4198 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 2.0152 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -1.7819 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -1.7485 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 1.6658 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 -0.9171 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.3078 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.7000 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 2.9169 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 2.7268 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 2.2216 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.5333 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 0.7259 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 2.3724 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 -2.1180 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.9921 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -1.0908 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -0.1628 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -2.5381 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -2.2178 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 0.3426 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 2.5113 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 1.5604 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 0.9000 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 0.6016 2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 2.1588 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 -0.8411 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -1.6125 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -2.8575 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -2.3126 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -1.4224 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -0.7222 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 1.0546 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 1.7209 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2467 -0.1278 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 1 0 9 12 1 1 13 9 1 0 14 13 1 0 14 8 1 0 13 15 1 1 16 13 1 0 17 16 1 0 18 16 1 0 18 11 1 0 19 18 1 0 20 19 1 0 19 21 1 1 22 19 1 0 23 22 1 0 23 17 1 0 24 22 1 0 25 24 1 0 26 25 1 0 26 20 1 0 27 25 1 0 28 3 1 0 29 5 1 0 30 5 1 0 7 31 1 6 32 8 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 15 1 0 16 44 1 1 45 17 1 0 46 17 1 0 18 47 1 6 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 21 1 0 22 53 1 1 54 23 1 0 55 23 1 0 56 24 1 0 57 24 1 0 25 58 1 6 59 26 1 0 60 26 1 0 61 27 1 0 M END > (1382) DTX_1LNM_A_700 > (1382) -752190.9533376019 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.0299 -1.7458 0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -0.7199 -0.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1643 0.6856 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.6293 -0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -0.8545 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -0.4957 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 0.8067 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 -1.4469 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 1.1568 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -1.1074 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 0.1989 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 0.5801 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 0.9346 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -1.6643 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.6032 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -0.8523 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 2.5082 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.8900 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 -0.1989 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 1.5574 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.4672 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 2.1658 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 -1.8597 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 -0.1747 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 7 1 0 10 8 2 0 11 10 1 0 11 9 2 0 12 11 1 0 13 3 2 0 14 1 1 0 15 1 1 0 2 16 1 6 17 4 1 0 18 5 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 M END > (1383) DTY_1OF6_A_1370 > (1383) -395625.1380959476 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.0332 1.7448 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.7175 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1601 -0.6873 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -1.6330 -0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 0.8544 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 0.4965 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.8053 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 1.4476 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -1.1552 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 1.1084 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -0.1974 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -0.5782 0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -0.9340 1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 1.6021 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.6651 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 0.8465 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -2.5112 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 0.1995 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 1.8904 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -1.5559 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 2.4674 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 -2.1637 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 1.8606 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 0.1762 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 7 1 0 10 8 2 0 11 10 1 0 11 9 2 0 12 11 1 0 13 3 2 0 14 1 1 0 15 1 1 0 2 16 1 6 17 4 1 0 18 5 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 M END > (1384) DTY_5E40_A_503 > (1384) -395622.491294614 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.8438 0.6350 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -0.6777 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -0.9356 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 -0.0605 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 1.2790 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 1.5553 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.5419 0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 -0.4483 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 1.0016 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3813 0.8024 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 0.6071 0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5287 -0.0365 -0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4017 1.8721 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 0.2222 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -1.5520 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -2.1997 0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -1.8956 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 2.0293 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 2.5447 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 2.0630 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -0.0917 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 1.6693 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.0672 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 0.4432 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 1.7677 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -1.7156 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -1.9721 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -2.1142 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 12 1 0 14 9 1 0 15 12 1 0 16 15 1 0 17 3 1 0 18 5 1 0 19 6 1 0 9 20 1 6 21 10 1 0 22 10 1 0 11 23 1 1 12 24 1 6 25 13 1 0 26 15 1 0 27 15 1 0 28 16 1 0 M END > (1385) DUR_2YB0_D_1266 > (1385) -524853.8354939924 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.8439 0.6351 0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.6781 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -0.9363 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -0.0608 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 1.2797 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 1.5561 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -1.5423 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 -0.4490 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 1.0020 0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3808 0.8050 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 0.6079 -0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5285 -0.0378 0.8152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4023 1.8722 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 0.2213 1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -1.5536 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -2.1986 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -1.8969 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 2.0305 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.5462 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 2.0630 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -0.0879 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 1.6731 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 -0.0659 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 0.4402 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 1.7666 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -1.7179 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -1.9752 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -2.1144 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 12 1 0 14 9 1 0 15 12 1 0 16 15 1 0 17 3 1 0 18 5 1 0 19 6 1 0 9 20 1 1 21 10 1 0 22 10 1 0 11 23 1 6 12 24 1 1 25 13 1 0 26 15 1 0 27 15 1 0 28 16 1 0 M END > (1386) DUR_4APZ_h_1145 > (1386) -524855.6368740163 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.8441 -0.6355 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 0.6772 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.9355 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 0.0610 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -1.2788 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -1.5556 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 1.5411 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 0.4494 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -1.0022 -0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3808 -0.8045 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -0.6070 0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5283 0.0367 -0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4034 -1.8708 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -0.2214 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 1.5522 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 2.1996 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 1.8956 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -2.0287 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -2.5451 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -2.0633 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 0.0882 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -1.6727 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 0.0683 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 -0.4432 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 -1.7649 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 1.7160 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 1.9724 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.1140 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 12 1 0 14 9 1 0 15 12 1 0 16 15 1 0 17 3 1 0 18 5 1 0 19 6 1 0 9 20 1 6 21 10 1 0 22 10 1 0 11 23 1 1 12 24 1 6 25 13 1 0 26 15 1 0 27 15 1 0 28 16 1 0 M END > (1387) DUR_5IOQ_D_302 > (1387) -524854.30993387 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.8441 -0.6358 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 0.6769 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.9350 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 0.0610 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -1.2786 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -1.5555 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 1.5409 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 0.4497 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -1.0024 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3813 -0.8037 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -0.6064 0.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5279 0.0365 -0.8163 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4037 -1.8703 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -0.2223 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.5521 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 2.1999 0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 1.8949 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -2.0282 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -2.5450 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -2.0636 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.0895 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -1.6712 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 0.0692 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -0.4437 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -1.7638 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 1.7162 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 1.9719 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.1141 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 12 1 0 14 9 1 0 15 12 1 0 16 15 1 0 17 3 1 0 18 5 1 0 19 6 1 0 9 20 1 6 21 10 1 0 22 10 1 0 11 23 1 1 12 24 1 6 25 13 1 0 26 15 1 0 27 15 1 0 28 16 1 0 M END > (1388) DUR_5Y5P_D_501 > (1388) -524855.3597351537 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -3.2136 1.4279 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 1.0061 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8052 -0.5129 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0050 -1.0162 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 1.7366 0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6646 1.3943 -1.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3875 0.2601 -1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -0.8221 -0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7708 -2.0971 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -3.2287 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 1.3250 1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 1.0748 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.1859 -1.3650 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 0.7781 0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 0.0979 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.3843 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -2.0854 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.1628 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 1.2503 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -1.0083 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -0.3648 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 2.8186 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 2.1956 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -0.9897 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -2.2284 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -2.0061 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -3.0533 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.6532 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 0.2788 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.5541 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.8620 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 -3.1425 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -1.6454 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 3 1 0 9 8 1 0 10 9 1 0 11 5 1 0 12 11 2 0 13 12 1 0 13 6 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 1 1 0 2 19 1 1 3 20 1 6 21 4 1 0 5 22 1 6 6 23 1 6 8 24 1 1 25 9 1 0 26 9 1 0 27 10 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 17 1 0 33 17 1 0 M END > (1389) DV1_5FL1_B_1716 > (1389) -752922.9614874197 $$$$ RDKit 3D 63 68 0 0 0 0 0 0 0 0999 V2000 -0.3541 -2.9893 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.8730 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 0.3904 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -3.3082 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -1.9187 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 1.0469 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 2.4448 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -5.4221 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -4.4446 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -5.4156 2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 1.1701 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 3.0750 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 4.2143 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 4.7170 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 4.0641 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 2.9312 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 2.4644 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 1.3818 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 2.5035 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 1.4211 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 1.5348 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 0.3444 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 0.0949 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -1.1494 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 -2.1630 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -1.9451 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -0.6915 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -5.2898 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 -0.9563 -0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 3.1547 -0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 2.5121 -0.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 2.1862 0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -2.8587 0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -1.6604 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 0.6854 -1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 0.1267 -0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 3.5657 0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -0.1756 -0.4176 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -2.2963 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -2.7239 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 -3.8087 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 0.5103 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -4.6206 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -4.6102 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 -6.2981 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -5.4767 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -4.5282 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 4.6845 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 5.6077 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 4.4261 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 1.6947 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 1.2827 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 2.4469 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 0.8808 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8129 -1.3499 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -3.1306 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7967 -2.7238 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -5.6692 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -5.9171 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5430 -1.2617 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 3.1076 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 1.2655 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -0.3673 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 4 1 0 6 3 2 0 7 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 3 1 0 12 7 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 8 1 0 28 2 1 0 29 5 1 0 29 3 1 0 30 7 2 0 31 11 1 0 31 30 1 0 32 19 1 0 32 16 1 0 33 2 1 0 33 1 1 0 34 33 1 0 34 5 2 0 35 11 2 0 36 18 1 0 37 19 2 0 38 27 1 0 38 20 1 0 39 1 1 0 40 1 1 0 41 4 1 0 42 6 1 0 43 9 1 0 44 9 1 0 45 10 1 0 46 10 1 0 47 10 1 0 48 13 1 0 49 14 1 0 50 15 1 0 51 18 1 0 52 18 1 0 53 21 1 0 54 23 1 0 55 24 1 0 56 25 1 0 57 26 1 0 58 28 1 0 59 28 1 0 60 29 1 0 61 31 1 0 62 32 1 0 63 36 1 0 M END > (1390) DVD_6BKH_A_705 > (1390) -1287823.0313152303 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -0.3021 -1.6872 -1.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 -2.1018 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -3.2661 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.1235 -0.1765 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 0.1536 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 0.5059 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -0.4191 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.1634 -2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 1.8497 -1.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 2.2190 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 1.2317 -0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -0.9398 0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -2.3492 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 2.6791 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.0715 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -1.5048 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 2.1665 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -1.4398 2.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -0.4509 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 2.7971 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -2.7283 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -3.2539 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 2.9159 0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.6079 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -0.0712 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 1.6683 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 0.7904 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 1.5489 1.9383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.2579 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 3.2220 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -2.6820 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -2.3933 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 3.2581 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 3.3573 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 2.0339 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 1.6396 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.1755 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 0.0210 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -2.3493 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -1.8087 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -0.6468 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 2.0651 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 1.9119 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 3.1756 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 3.6160 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -2.2871 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -3.5533 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -3.4159 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -4.2180 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 1 1 0 8 7 2 0 9 6 1 0 10 9 1 0 11 10 2 0 11 5 1 0 13 12 1 0 14 9 1 0 16 4 1 0 21 1 1 0 22 21 1 0 22 13 1 0 23 20 2 0 24 18 2 0 24 12 1 0 25 19 2 0 25 12 1 0 26 23 1 0 27 26 2 0 27 24 1 0 28 27 1 0 28 20 1 0 28 15 1 0 29 26 1 0 29 25 1 0 29 17 1 0 30 10 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 15 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 17 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 22 1 0 49 22 1 0 M END > (1391) DW0_2YBT_A_1399 > (1391) -878415.334965162 $$$$ RDKit 3D 65 69 0 0 0 0 0 0 0 0999 V2000 1.9346 0.9119 -1.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 2.5997 1.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -2.9025 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -1.5843 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 -0.5880 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 1.8641 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 1.6544 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -0.6595 -2.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -2.2403 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 -0.7328 -3.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 2.1133 -1.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5646 2.9869 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 2.2480 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.4032 1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 1.5072 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.7046 2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 0.4979 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -3.2378 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -1.4046 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -1.5261 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -2.1961 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -0.9281 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -2.2536 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 0.8877 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.8025 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 2.9767 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 2.8582 -2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -2.6926 3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 0.2332 -3.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -2.6472 1.7357 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5353 -0.4605 2.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 1.0083 -2.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 0.7393 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 0.7862 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 2.9683 0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -1.8016 1.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -3.0020 -1.2204 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -3.6743 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -1.3193 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -0.1689 -4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 1.1728 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 2.7087 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 4.0713 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 2.5616 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -1.7038 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 0.6379 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -4.2709 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -1.3606 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -1.5888 -3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -2.7650 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -0.1512 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 4.0257 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 2.8803 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 2.2173 -3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 3.1860 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 3.7317 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -3.0216 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -3.3769 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -1.6985 3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.8920 -3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.3655 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -3.6415 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -1.1519 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 0.8937 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -0.9156 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 7 6 1 0 7 1 2 0 10 8 2 0 12 2 1 0 13 12 1 0 13 7 1 0 14 2 1 0 17 16 2 0 17 15 1 0 18 3 1 0 19 8 1 0 20 10 1 0 20 9 2 0 21 19 2 0 21 9 1 0 22 5 2 0 23 22 1 0 23 18 2 0 24 15 2 0 24 14 1 0 25 13 2 0 25 11 1 0 26 11 1 0 26 2 1 0 27 11 1 0 29 8 1 0 30 28 1 0 30 23 1 0 31 24 1 0 31 16 1 0 32 29 1 0 32 25 1 0 32 1 1 0 33 6 1 0 33 5 1 0 34 14 2 0 35 6 2 0 36 30 1 0 37 9 1 0 38 3 1 0 39 4 1 0 40 10 1 0 11 41 1 1 42 12 1 0 43 12 1 0 44 15 1 0 45 16 1 0 46 17 1 0 47 18 1 0 48 19 1 0 49 20 1 0 50 21 1 0 51 22 1 0 52 26 1 0 53 26 1 0 54 27 1 0 55 27 1 0 56 27 1 0 57 28 1 0 58 28 1 0 59 28 1 0 60 29 1 0 61 29 1 0 30 62 1 6 63 31 1 0 64 33 1 0 65 36 1 0 M END > (1392) DWM_6BKZ_B_502 > (1392) -1056929.2089351278 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 0.6478 -2.0163 3.3824 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -1.3451 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -0.9910 2.2759 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -2.2663 1.2555 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -0.1900 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -0.4645 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.1106 2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 2.1458 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.8929 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.5885 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 0.3893 0.8624 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -0.5688 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 -0.5793 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 -1.5376 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -1.1274 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -2.8748 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -3.7904 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -3.4171 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -4.4499 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -2.0607 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -1.6894 -1.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -0.5095 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 0.6172 -1.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -0.4911 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -1.3676 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -0.6369 -0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 -1.1157 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 0.6455 -0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.7774 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.9006 -0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 1.7607 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 2.9651 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 4.1667 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 5.2758 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 5.1411 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 4.0109 -1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 2.9574 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -1.4880 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 1.3075 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 3.1613 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 2.7130 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 1.1264 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -0.0892 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -3.1852 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -4.8289 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -4.5537 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -5.4168 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -4.1856 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -2.4668 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -2.4199 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -1.7959 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2893 -1.6361 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -0.2521 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 4.1991 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 6.2236 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 5.9742 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 2.0609 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 1 0 28 26 1 0 29 28 2 0 29 24 1 0 30 29 1 0 31 30 2 0 31 23 1 0 32 31 1 0 33 32 2 0 34 33 1 0 35 34 2 0 36 35 1 0 37 36 2 0 37 32 1 0 38 6 1 0 39 7 1 0 40 8 1 0 41 9 1 0 42 11 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 19 1 0 47 19 1 0 48 19 1 0 49 21 1 0 50 25 1 0 51 27 1 0 52 27 1 0 53 27 1 0 54 33 1 0 55 34 1 0 56 35 1 0 57 37 1 0 M END > (1393) DWT_6FNG_A_1001 > (1393) -1105726.3140682946 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 -2.1848 -0.9803 2.2570 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -1.3377 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -2.2673 1.2625 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 -1.9996 3.3887 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -0.1862 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -0.4651 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 1.1158 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 2.1480 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 1.8908 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 0.5850 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 0.3816 0.8655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 -0.5782 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 -0.5916 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -1.5452 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -1.1329 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -2.8832 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -3.7973 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -3.4217 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -4.4526 -1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -2.0646 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -1.6910 -1.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -0.5094 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.6158 -1.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -0.4877 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -1.3618 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -0.6285 -0.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 -1.1045 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 0.6535 -0.4157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 0.7823 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 1.9041 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 1.7611 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 2.9634 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 4.1662 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 5.2729 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 5.1348 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 4.0035 -1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 2.9524 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -1.4896 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.3161 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 3.1646 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 2.7087 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 1.1168 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.0941 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 -3.1954 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -4.8363 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -4.1873 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -5.4203 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -4.5555 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 -2.4670 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -2.4142 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5221 -0.2387 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 -1.6350 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -1.7750 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 4.2012 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 6.2215 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 5.9658 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 2.0549 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 1 0 28 26 1 0 29 28 2 0 29 24 1 0 30 29 1 0 31 30 2 0 31 23 1 0 32 31 1 0 33 32 2 0 34 33 1 0 35 34 2 0 36 35 1 0 37 36 2 0 37 32 1 0 38 6 1 0 39 7 1 0 40 8 1 0 41 9 1 0 42 11 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 19 1 0 47 19 1 0 48 19 1 0 49 21 1 0 50 25 1 0 51 27 1 0 52 27 1 0 53 27 1 0 54 33 1 0 55 34 1 0 56 35 1 0 57 37 1 0 M END > (1394) DWT_6FNJ_B_1001 > (1394) -1105726.6020164525 $$$$ RDKit 3D 34 33 0 0 0 0 0 0 0 0999 V2000 1.1865 -0.7828 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 0.9532 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 2.9753 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 1.6736 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 0.9890 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 1.2635 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -0.3417 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -1.4765 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -1.5788 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -0.8553 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -2.4771 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 -0.0026 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 0.0475 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -0.5814 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -1.3776 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 1.9712 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 0.6222 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 0.9349 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 2.9100 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 3.7811 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 3.2313 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 1.3890 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.0791 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 0.3652 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 2.0676 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -0.5358 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -0.3530 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -2.4162 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -1.2568 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -0.2441 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -2.1840 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -3.4991 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.4827 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.6117 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 10 1 1 0 11 9 1 0 12 1 2 0 13 12 1 0 13 2 1 0 14 13 2 0 15 1 1 0 16 2 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 3 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 11 1 0 34 12 1 0 M END > (1395) DXJ_6BLD_A_502 > (1395) -365839.51450138644 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.4131 1.3693 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 1.5618 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 0.4445 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 -0.7968 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -0.9788 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.0670 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -0.1949 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -1.4807 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 0.8588 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 0.5437 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 1.3842 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 2.8167 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 0.7037 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.5757 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -0.7723 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.8000 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -3.1088 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 2.1983 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 2.5553 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 0.5426 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -2.0030 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 3.2024 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 3.2068 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 3.1222 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.3032 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 -3.4053 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -3.7819 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 2 0 15 14 1 0 15 10 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 5 1 0 22 12 1 0 23 12 1 0 24 12 1 0 25 14 1 0 26 17 1 0 27 17 1 0 M END > (1396) DXK_6FNH_B_1001 > (1396) -473294.6396136163 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.4132 1.3694 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 1.5619 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 0.4446 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 -0.7968 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -0.9787 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.0671 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -0.1948 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -1.4806 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.8589 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 0.5437 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 1.3841 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 2.8166 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.7035 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -0.5759 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -0.7723 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -1.8000 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -3.1088 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 2.1984 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 2.5553 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 0.5426 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -2.0029 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 3.1226 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 3.2024 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 3.2062 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.3033 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -3.4059 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -3.7818 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 2 0 15 14 1 0 15 10 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 5 1 0 22 12 1 0 23 12 1 0 24 12 1 0 25 14 1 0 26 17 1 0 27 17 1 0 M END > (1397) DXK_6FNK_A_1001 > (1397) -473294.5600280098 $$$$ RDKit 3D 60 64 0 0 0 0 0 0 0 0999 V2000 0.5518 -1.5682 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -2.3361 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -5.6971 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 1.5820 1.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -3.6655 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -1.7356 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 0.5085 1.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -0.4397 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 0.1782 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 2.5924 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 2.2928 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -1.6482 0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 1.3889 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 1.3633 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 2.2705 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -3.6360 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 2.7294 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 2.4532 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.7606 -3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 0.3568 -3.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 0.4384 -3.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -0.3863 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -0.6202 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.9434 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 -2.4756 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 0.1305 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 1.4007 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.4509 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -2.2192 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 0.2811 1.4602 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 -0.0636 0.2013 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -4.2626 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 1.5295 0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -4.2963 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 3.7019 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 3.1772 -0.1352 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -0.5034 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -6.1122 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -5.9346 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -6.1035 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -2.3100 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 0.7683 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 2.9751 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 3.5947 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 2.4853 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 2.0070 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 3.5157 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 1.7116 -3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 2.3396 -3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -0.1845 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -0.1911 -4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 0.8081 -4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -0.5518 -2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 -2.5235 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -3.4869 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 -0.3621 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 3.3674 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 2.6849 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 2.1068 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 1.7937 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 2 1 0 7 4 1 0 8 6 2 0 9 8 1 0 11 10 1 0 13 11 2 0 14 13 1 0 15 14 2 0 16 2 2 0 17 4 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 14 1 0 22 12 1 0 22 7 2 0 23 9 2 0 24 23 1 0 25 24 2 0 25 6 1 0 26 22 1 0 27 26 2 0 27 4 1 0 28 27 1 0 29 12 1 0 29 5 1 0 29 1 2 0 30 8 1 0 31 23 1 0 32 3 1 0 32 16 1 0 32 5 1 0 33 10 1 0 33 9 1 0 34 5 2 0 35 10 2 0 36 15 1 0 36 11 1 0 37 1 1 0 38 3 1 0 39 3 1 0 40 3 1 0 41 12 1 0 42 13 1 0 43 17 1 0 44 17 1 0 45 17 1 0 46 18 1 0 47 18 1 0 48 19 1 0 49 19 1 0 50 20 1 0 51 20 1 0 52 21 1 0 53 21 1 0 54 24 1 0 55 25 1 0 56 26 1 0 57 28 1 0 58 28 1 0 59 28 1 0 60 33 1 0 M END > (1398) DXM_6BKW_A_704 > (1398) -1283355.6110612382 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 -0.4983 -1.7755 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -2.5023 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -3.8995 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 1.3015 1.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -1.8489 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -0.5485 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 0.2418 1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 0.1196 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 2.5093 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 2.1796 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 1.2788 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -1.9088 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 1.2255 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 2.1096 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 2.2640 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -3.8014 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 2.4465 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 1.5704 -3.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 0.1805 -3.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 0.2963 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -0.6324 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 -0.6556 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -1.9582 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -2.5407 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -0.1542 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 1.1097 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 2.1449 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -2.4517 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 0.1285 1.4583 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -0.0268 0.1564 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -4.4395 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 1.4744 0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 -4.5780 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 3.6231 1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 3.0277 -0.1133 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -0.7120 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 0.6802 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -2.5808 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 3.3217 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 1.8041 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 3.3230 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 2.6671 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 2.2143 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 2.1625 -3.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 1.4981 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -0.3705 -4.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -0.3725 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -0.6847 -2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 0.6793 -3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -2.5012 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 -3.5549 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 -0.6517 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4949 1.7955 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 2.3624 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2856 3.0719 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 -5.4446 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 1.7693 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 2 1 0 6 5 2 0 7 4 1 0 8 6 1 0 10 9 1 0 11 10 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 2 2 0 17 4 1 0 18 15 1 0 19 18 1 0 20 19 1 0 20 13 1 0 21 8 2 0 22 12 1 0 22 7 2 0 23 21 1 0 24 23 2 0 24 5 1 0 25 22 1 0 26 25 2 0 26 4 1 0 27 26 1 0 28 12 1 0 28 3 1 0 28 1 2 0 29 6 1 0 30 21 1 0 31 16 1 0 31 3 1 0 32 9 1 0 32 8 1 0 33 3 2 0 34 9 2 0 35 14 1 0 35 10 1 0 36 1 1 0 37 11 1 0 38 12 1 0 39 15 1 0 40 15 1 0 41 17 1 0 42 17 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 23 1 0 51 24 1 0 52 25 1 0 53 27 1 0 54 27 1 0 55 27 1 0 56 31 1 0 57 32 1 0 M END > (1399) DY4_6BLN_A_704 > (1399) -1258672.7235409205 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 0.8854 -0.0509 -0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 2.3367 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 2.1944 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 0.1387 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.1409 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -2.2530 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -2.4179 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -1.1646 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 1.1617 -0.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1038 3.3248 -0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 0.9839 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8483 0.0433 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -1.0050 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -1.5548 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 -0.8360 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 0.1259 0.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 0.9652 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 0.3635 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -1.3185 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -1.0535 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -2.6372 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -3.2709 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -0.9703 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -1.3325 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 1.4522 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 0.6140 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 1.9670 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 -1.3887 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -2.3451 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -1.0361 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 1.3528 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 1 1 0 9 2 1 0 9 1 1 0 10 2 2 0 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 2 0 16 12 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 9 25 1 6 26 11 1 0 27 11 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 3 1 0 M END > (1400) DY8_6FNS_B_401 > (1400) -489803.8780243209 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 -2.8300 2.9490 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 1.9572 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.7838 -0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7543 -0.2479 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9295 -0.3906 1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -1.5984 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -2.0826 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.2482 -1.5723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4080 -1.7143 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 0.1860 -1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1670 0.0669 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -0.9381 -0.5135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3144 -1.9067 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -1.9651 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -2.5566 0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -0.3101 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 0.9270 -0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6995 2.0192 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 2.7106 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 2.2699 -1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 0.7275 1.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 3.3159 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 2.5186 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 3.7899 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 2.3873 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 0.4977 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 1.0102 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 0.1017 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -1.4089 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.4965 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -2.3489 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -1.2731 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -1.4471 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -2.7910 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 0.8414 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 0.0154 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -1.0651 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 1.3325 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 2.3261 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 0.2111 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 0.1806 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 13 2 0 12 16 1 6 17 16 1 0 18 17 1 0 19 18 1 0 20 18 2 0 21 17 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 5 1 0 3 27 1 6 4 28 1 1 29 14 1 0 30 6 1 0 31 6 1 0 8 32 1 6 33 9 1 0 34 9 1 0 10 35 1 6 36 16 1 0 37 16 1 0 17 38 1 6 39 19 1 0 40 21 1 0 41 21 1 0 M END > (1401) DYH_3FV1_B_2 > (1401) -694141.5639212653 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 2.8321 2.9480 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 1.9565 -0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 0.7826 0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7538 -0.2494 -0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9287 -0.3914 -1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -1.6002 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -2.0835 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -1.2487 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4088 -1.7137 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.1856 1.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1669 0.0670 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -0.9374 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3154 -1.9061 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.9650 -1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -2.5558 -0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -0.3086 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 0.9284 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6983 2.0201 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 2.2710 1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.7108 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 0.7285 -1.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 3.7890 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 3.3149 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 2.5172 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 2.3867 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -1.4090 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 1.0081 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 0.0995 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 0.4973 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -1.4990 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -2.3508 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 -1.2740 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -1.4458 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -2.7904 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 0.8412 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 0.0171 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -1.0633 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 1.3346 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 2.3263 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 0.2129 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 0.1806 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 13 2 0 12 16 1 1 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 17 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 14 1 0 3 27 1 1 4 28 1 6 29 5 1 0 30 6 1 0 31 6 1 0 8 32 1 1 33 9 1 0 34 9 1 0 10 35 1 1 36 16 1 0 37 16 1 0 17 38 1 1 39 20 1 0 40 21 1 0 41 21 1 0 M END > (1402) DYH_3GBA_B_258 > (1402) -694137.142464621 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.6233 -0.2965 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -0.0491 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.2447 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -2.1207 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 2.1414 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 0.6702 -0.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.9301 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 -1.4869 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -1.2530 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 -1.5896 -0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 1.5896 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 1.9431 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 2.8485 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 0.3430 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -0.1642 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -1.5186 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.9783 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -1.0886 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 0.2639 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 0.7263 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 -3.1508 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 3.0893 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 0.1509 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 -1.3562 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 -1.1695 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -2.5648 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.9904 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 1.2583 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 -0.4215 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -2.2054 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -3.0334 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -1.4488 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 0.9606 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 1.7811 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 1 0 6 1 1 0 8 7 1 0 9 8 1 0 9 4 1 0 9 2 1 0 10 4 2 0 10 1 1 0 11 3 2 0 12 6 1 0 12 5 1 0 13 12 2 0 14 6 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 4 1 0 22 5 1 0 23 7 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 14 1 0 29 14 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 19 1 0 34 20 1 0 M END > (1403) DYZ_6FNX_A_201 > (1403) -572338.2231046077 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.6161 0.6297 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 0.9856 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 0.0188 1.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 1.6172 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 0.6572 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 0.5545 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -0.1594 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -0.3149 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 0.2447 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2231 0.9550 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 1.1085 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -0.7003 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.0821 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -2.2786 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 -3.1073 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -2.7375 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -1.5406 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 0.8407 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 1.6143 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 0.5360 -1.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.3687 2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 1.5535 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -0.2073 0.2090 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 1.2787 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 2.6334 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.0277 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -0.6004 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7652 -0.8730 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 0.1262 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 1.3936 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 1.6647 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -0.4360 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.5611 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.0374 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 -3.3799 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -1.2498 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 1.8682 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 0.6517 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 5 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 1 1 0 19 18 1 0 19 4 1 0 20 2 1 0 21 18 2 0 22 2 2 0 23 20 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 19 1 0 38 20 1 0 M END > (1404) DZB_6I55_B_601 > (1404) -859997.1977057012 $$$$ RDKit 3D 63 67 0 0 0 0 0 0 0 0999 V2000 0.5267 3.3482 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -1.7156 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 1.7358 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 1.7089 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 -2.4837 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 1.1466 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 0.5571 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 0.5585 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 1.1194 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -2.3309 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -1.7733 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.2784 -1.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -1.9103 0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 4.2630 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -1.2195 -1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 2.2051 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 3.7265 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 3.5583 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 -0.3022 0.6298 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.2512 -0.1408 2.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2431 0.0325 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 -2.2041 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -2.7257 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -2.7953 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -2.2349 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 0.0859 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -1.5135 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -0.5306 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 0.8662 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 1.0368 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -2.7332 0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -2.5019 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -1.2009 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 1.8054 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 0.3784 -2.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 -0.6053 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -0.2845 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -1.3011 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.9955 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -3.5513 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 1.1502 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 0.1080 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 1.0698 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -1.4004 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 1.7375 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -2.1423 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 4.3481 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 5.2465 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 1.7444 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 1.8841 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 4.2077 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 3.9758 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -3.1001 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 -3.2360 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.1989 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -2.0834 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 2.0179 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 -3.2752 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -1.3061 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 0.3185 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 0.1145 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -1.1787 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 0.4624 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 5 1 0 11 10 1 0 11 2 2 0 12 3 1 0 12 1 1 0 13 5 1 0 14 1 1 0 16 4 1 0 17 16 1 0 17 14 1 0 18 1 2 0 19 13 1 0 19 8 1 0 20 19 2 0 21 19 2 0 22 2 1 0 23 22 2 0 24 23 1 0 24 10 2 0 25 22 1 0 25 15 1 0 26 15 1 0 27 15 1 0 28 27 2 0 29 28 1 0 30 29 1 0 30 26 1 0 31 27 1 0 32 31 2 0 33 32 1 0 33 28 1 0 34 29 2 0 35 26 2 0 36 33 1 0 37 36 1 0 38 2 1 0 39 5 1 0 40 5 1 0 41 6 1 0 42 7 1 0 43 9 1 0 44 11 1 0 45 12 1 0 46 13 1 0 47 14 1 0 48 14 1 0 49 16 1 0 50 16 1 0 51 17 1 0 52 17 1 0 53 23 1 0 54 24 1 0 55 25 1 0 56 25 1 0 57 30 1 0 58 32 1 0 59 36 1 0 60 36 1 0 61 37 1 0 62 37 1 0 63 37 1 0 M END > (1405) DZH_6FO5_A_201 > (1405) -1300489.943400177 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 -5.6495 -1.1005 1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -0.6270 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -0.5054 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0932 0.1609 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 -1.9413 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 0.3000 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 -0.0063 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 0.3718 0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7987 -0.2496 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -0.0271 0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3558 -0.1546 1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.1752 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4844 2.3759 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 1.9120 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 1.0939 0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3436 -0.1836 -0.5549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5835 -1.4223 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -1.2939 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -0.2799 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -1.4933 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -1.6084 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -0.4868 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 -0.5162 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.4464 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6224 -1.7031 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9808 0.7335 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 0.8542 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.2192 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.2918 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.1772 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 0.1940 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6702 -0.4017 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5176 -1.9316 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 -2.4443 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 -2.5097 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 1.3658 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 0.0583 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 0.5405 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -1.0743 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -0.2184 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 0.6865 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -1.0550 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.1546 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 3.2670 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.6057 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 2.1403 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 2.4131 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.0465 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -0.1033 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.5857 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 -2.3063 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -1.2579 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -2.1777 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.3765 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 -2.5666 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 -1.7580 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 -2.4635 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 1.6071 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 2.9568 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 2.4674 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 3.2254 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 2.2753 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 7 1 0 8 9 1 1 9 2 1 0 10 8 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 10 1 0 19 16 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 23 1 0 26 22 1 0 27 26 2 0 27 19 1 0 28 27 1 0 29 28 1 0 29 15 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 5 1 0 36 6 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 11 1 0 41 11 1 0 42 11 1 0 12 43 1 6 44 13 1 0 45 13 1 0 46 14 1 0 47 14 1 0 15 48 1 1 16 49 1 6 50 17 1 0 51 17 1 0 52 18 1 0 53 18 1 0 54 20 1 0 55 21 1 0 56 25 1 0 57 25 1 0 58 26 1 0 59 28 1 0 60 28 1 0 61 29 1 0 62 29 1 0 M END > (1406) E04_1ZQ5_A_400 > (1406) -786842.0202822662 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -1.8070 1.9727 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 1.8199 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 0.5277 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -0.7321 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -0.8754 0.5004 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.4168 -0.1329 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -2.2625 0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -0.0643 1.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.2847 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -1.5249 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -1.8269 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -0.8339 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 0.4296 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.7684 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 2.1022 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 2.9703 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 2.5978 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 1.3067 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 0.5183 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 0.8552 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -0.7482 -0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -1.8362 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -2.7937 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 2.9415 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 1.2091 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 1.9062 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 2.6583 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 1.8650 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 0.4917 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 0.5370 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -0.7787 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 -1.6268 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 0.8461 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -2.3051 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -2.8205 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 2.4597 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 3.9852 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 3.3104 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -1.3871 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.3675 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 -3.6038 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -2.2651 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -3.2143 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 2 0 8 5 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 2 0 21 19 1 0 21 12 1 0 22 21 1 0 23 22 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 8 1 0 34 10 1 0 35 11 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 22 1 0 40 22 1 0 41 23 1 0 42 23 1 0 43 23 1 0 M END > (1407) E0A_5CY9_A_202 > (1407) -874749.1720278829 $$$$ RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 -3.7040 -0.4084 0.5552 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2442 1.5024 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.8679 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 5.0589 -0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 2.6027 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 3.2765 -0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 0.9818 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 0.4480 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 1.2882 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 0.7474 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -0.8673 -0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.6867 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 -2.7887 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3614 -1.9633 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -0.5077 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -1.4303 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -0.4547 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 0.7466 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 0.8076 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 1.3580 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 3.3674 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -3.4547 0.5692 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -1.5893 0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -3.5267 -0.7927 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -3.2490 -1.5516 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 -4.1271 0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 3.7190 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -1.2326 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.0592 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 1.8437 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -0.5531 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 3.1719 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -2.9066 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -0.8095 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 5.6473 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 5.4766 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 3.0070 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 1.5745 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -0.2854 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 -3.2605 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -3.1275 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2577 -2.4033 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -2.3895 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 -2.0276 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 -0.0731 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 0.0659 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 0.6680 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 1.1685 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 0.4214 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 1.1949 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 2.0978 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 4.3742 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 -4.5394 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 -1.1770 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -0.8021 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 2.6841 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 2.5809 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 3.9282 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 3.0529 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 3.5305 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 7 2 1 0 7 1 1 0 9 8 1 0 9 5 1 0 10 9 2 0 10 2 1 0 11 8 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 11 2 0 17 16 1 0 18 17 2 0 18 8 1 0 21 5 2 0 21 3 1 0 26 13 1 0 27 6 2 0 27 4 1 0 27 3 1 0 28 12 1 0 28 1 1 0 29 18 1 0 30 29 1 0 30 20 1 0 30 19 1 0 31 23 2 0 31 19 1 0 31 17 1 0 32 30 1 0 33 25 1 0 33 24 1 0 33 22 1 0 33 16 1 0 1 34 1 1 35 4 1 0 36 4 1 0 37 5 1 0 38 7 1 0 39 10 1 0 40 12 1 0 41 12 1 0 13 42 1 6 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 19 1 0 48 19 1 0 49 20 1 0 50 20 1 0 51 20 1 0 52 21 1 0 53 26 1 0 54 28 1 0 55 28 1 0 56 29 1 0 57 29 1 0 58 32 1 0 59 32 1 0 60 32 1 0 M END > (1408) E0G_4NH7_A_301 > (1408) -1027924.6474824169 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -3.4084 2.4923 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 2.1079 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 1.2172 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 -0.1058 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 -1.2444 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4379 -0.9036 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -1.0464 1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -0.3897 1.5515 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.5421 -0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.8376 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.7567 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 -0.2443 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 0.4425 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 0.5309 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -0.0755 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 -0.0012 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -0.9940 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -2.4219 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -0.5059 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 0.8008 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 1.1246 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 2.5020 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 3.3114 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 2.4231 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 1.7807 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 2.6648 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 1.2065 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.4081 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 -0.0099 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -2.1604 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -0.0802 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -1.2184 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 0.8973 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 1.0492 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -3.0048 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -2.7883 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 -2.5461 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 2.5719 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.1975 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 2.7697 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 10 2 0 12 8 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 4 1 0 5 30 1 6 31 8 1 0 32 11 1 0 33 13 1 0 34 14 1 0 35 18 1 0 36 18 1 0 37 18 1 0 38 22 1 0 39 22 1 0 40 22 1 0 M END > (1409) E0K_5YQX_A_201 > (1409) -624039.1449807454 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 -1.9287 -1.5430 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -0.3988 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 0.6618 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 0.3835 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 0.1579 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -0.0068 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.3230 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 1.6258 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 0.6250 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 0.9285 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -0.7257 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.7321 0.1699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.0185 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.5030 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 1.2595 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 0.0106 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -0.7255 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 1.0170 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.1091 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 2.6576 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 0.2803 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 1.8939 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -2.6547 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.5639 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -2.0455 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 2 0 13 6 1 0 14 4 1 0 15 4 1 0 16 5 1 0 17 5 1 0 18 5 1 0 19 7 1 0 20 8 1 0 21 10 1 0 22 10 1 0 23 12 1 0 24 12 1 0 25 13 1 0 M END > (1410) E34_4K8T_A_402 > (1410) -383143.6653049811 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.6004 0.6479 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 1.1441 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 2.3729 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.0893 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 2.5751 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 1.3370 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -0.4850 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 0.8366 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 1.4482 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.7274 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -0.6039 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -1.2093 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -2.5059 -0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 0.3315 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 -0.8469 0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6370 -0.3534 -1.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -1.8511 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -2.4855 1.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -2.0907 -0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -0.2874 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.7663 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 4.0478 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 3.1178 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.9715 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 1.3968 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 2.4790 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -1.1600 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -2.8641 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 0.9528 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -0.0720 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.3731 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -3.1324 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 0.1849 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -1.1269 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 2 0 20 1 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 11 1 0 28 13 1 0 29 14 1 0 30 14 1 0 15 31 1 1 32 18 1 0 33 16 1 0 34 16 1 0 M END > (1411) E42_5CBS_B_301 > (1411) -540720.4949934923 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.2587 -1.7184 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 -2.7292 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.8051 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 -0.0018 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 1.1077 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 0.1901 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 0.3045 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 1.5524 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 1.6886 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -0.5356 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -2.2148 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -0.8760 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -0.1565 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 1.1940 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 2.9274 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 0.6574 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -0.9737 -0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -1.8197 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -3.7494 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.9333 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 2.4317 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -2.7736 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -1.6575 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -0.8919 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 0.6508 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 2.9668 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 3.7213 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 7 6 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 3 2 0 10 1 1 0 11 3 1 0 11 2 2 0 12 6 1 0 13 4 1 0 14 6 2 0 14 5 1 0 15 9 1 0 16 10 1 0 16 9 2 0 17 12 2 0 17 4 1 0 18 1 1 0 19 2 1 0 20 5 1 0 21 8 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 13 1 0 26 15 1 0 27 15 1 0 M END > (1412) E4V_6BS0_A_901 > (1412) -473305.54680489143 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -2.7890 0.9861 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 0.7568 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -0.0714 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 -0.5453 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -0.4633 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -1.6579 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0712 1.8261 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -2.4081 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -1.9508 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -1.2117 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -0.6348 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.7305 0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 2.4702 0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 2.2470 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 0.1586 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 0.9278 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.4184 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.7215 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -1.3327 -0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -0.7994 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 1.5386 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 1.3513 0.0172 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -1.3928 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -2.5523 -0.1050 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -0.9513 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -2.5448 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 2.4151 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 2.4650 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 1.4011 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -2.7017 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -3.2659 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -2.0766 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -1.0919 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 -2.1576 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -2.8138 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 2.7240 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 3.1277 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 2.6107 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -0.8172 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 6 4 1 0 9 6 1 0 10 5 2 0 11 10 1 0 11 2 2 0 14 13 2 0 14 1 1 0 15 3 1 0 16 12 1 0 16 5 1 0 17 15 2 0 17 13 1 0 17 12 1 0 18 7 1 0 18 4 1 0 18 1 1 0 19 8 1 0 19 6 1 0 19 3 1 0 20 4 2 0 21 16 2 0 21 2 1 0 22 2 1 0 23 11 1 0 24 10 1 0 25 5 1 0 6 26 1 6 27 7 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 12 1 0 37 14 1 0 38 21 1 0 39 23 1 0 M END > (1413) E5M_6BRU_B_401 > (1413) -756386.3531076042 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 4.5364 -0.2924 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 0.3501 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 2.5775 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.4877 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -1.7103 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -0.3709 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -1.4565 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -2.6755 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -2.8057 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -1.2951 -0.8885 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7907 0.0349 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 2.7779 0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 1.4847 1.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 2.0232 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 1.9955 -0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 0.7303 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 0.6714 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -3.9857 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 -2.3593 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 2.3758 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 2.1709 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 0.9764 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 0.1574 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -0.6801 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -1.1159 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -0.3415 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 2.8415 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 1.8477 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 3.4788 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.8250 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 0.5677 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -3.5264 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -1.3288 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -4.6636 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -2.3296 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 3.2919 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 2.9249 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 0.7771 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 7 1 0 11 10 1 0 11 2 2 0 13 2 1 0 14 12 2 0 14 3 1 0 15 12 1 0 16 15 1 0 16 1 1 0 17 16 2 0 17 14 1 0 17 4 1 0 18 9 1 0 19 10 1 0 20 13 2 0 21 20 1 0 22 21 2 0 22 11 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 3 1 0 30 5 1 0 31 6 1 0 32 8 1 0 10 33 1 6 34 18 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 22 1 0 M END > (1414) E5Q_6FSY_A_203 > (1414) -623287.6190829825 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.7382 1.2542 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 -2.2953 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -2.5171 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 0.4851 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 1.8388 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -0.1102 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 0.6346 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 1.9865 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 2.5900 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -0.0276 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0562 -1.3630 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -1.9963 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -1.6291 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -0.9800 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 0.0402 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -0.3070 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 3.9145 0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 0.8054 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -2.6467 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 1.7891 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 1.9156 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 0.9695 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -1.9914 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -2.8456 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -1.9277 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -3.0801 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -3.2237 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 2.3202 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 -1.1534 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 2.5736 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -0.1858 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -1.3074 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 4.3195 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 0.8671 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -2.5955 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -3.4392 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 7 1 0 11 10 1 0 11 2 1 0 13 12 2 0 13 3 1 0 14 12 1 0 15 14 1 0 15 1 1 0 16 15 2 0 16 13 1 0 16 4 1 0 17 9 1 0 18 10 1 0 19 11 1 0 19 2 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 2 1 0 24 2 1 0 25 3 1 0 26 3 1 0 27 3 1 0 28 5 1 0 29 6 1 0 30 8 1 0 10 31 1 6 32 11 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 19 1 0 M END > (1415) E5T_6FT3_A_202 > (1415) -541408.5824139735 $$$$ RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 -3.0189 -0.9090 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 -0.4901 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 -1.2680 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 1.9003 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 0.6255 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.2341 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -0.4691 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 1.9022 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 0.6234 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -1.6051 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -2.1492 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 0.0747 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -1.3072 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 0.6324 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 1.0164 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 0.6550 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.2357 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -1.5339 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.7808 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -1.5033 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3135 -0.7731 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6807 -2.1568 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 2.7030 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.8191 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 -2.2421 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -3.2103 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 1.9023 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 1.2669 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -2.4962 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 6 5 1 0 8 5 2 0 8 4 1 0 9 6 2 0 9 4 1 0 10 6 1 0 11 10 2 0 12 9 1 0 13 12 2 0 13 11 1 0 14 12 1 0 14 7 1 0 16 15 1 0 16 2 2 0 17 15 2 0 17 5 1 0 17 1 1 0 18 13 1 0 18 7 2 0 19 14 2 0 20 1 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 8 1 0 25 10 1 0 26 11 1 0 27 15 1 0 28 16 1 0 29 18 1 0 M END > (1416) E6Q_6FT7_B_517 > (1416) -502646.25741803134 $$$$ RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 2.9151 3.3536 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 2.7385 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 2.5879 -2.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -2.2205 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.3645 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.2173 -2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -1.6551 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 -0.5533 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 0.0118 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -1.6566 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.5857 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -0.5359 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 1.6475 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 1.1451 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 1.1267 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -2.2645 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.5298 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 1.4842 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -0.9043 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -1.5709 3.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.0462 3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -2.2814 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -1.6980 -0.9534 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3224 0.6471 2.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 0.0254 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 2.1961 0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 1.6178 1.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.3508 -1.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -2.2362 1.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 1.5331 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -3.4641 -1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -0.8091 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 1.6203 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 4.4246 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 3.3336 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 3.0599 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -3.0942 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 0.8894 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 0.6385 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -2.0777 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.1399 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 2.4826 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -1.1700 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.2276 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -1.8074 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -1.9685 4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 0.2172 3.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 0.3017 4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -3.3315 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -1.8263 3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -2.7667 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 0.7918 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -0.3621 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 2.1541 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 2.8857 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 0.7955 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 2.1684 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -0.3693 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -2.8498 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 2 1 0 6 3 2 0 7 4 2 0 9 8 1 0 10 8 2 0 10 4 1 0 11 6 1 0 11 5 2 0 12 9 2 0 12 7 1 0 14 13 2 0 14 9 1 0 15 13 1 0 16 10 1 0 19 11 1 0 21 20 1 0 22 20 1 0 23 19 1 0 23 17 1 0 24 21 1 0 24 18 1 0 25 15 1 0 25 12 1 0 26 18 1 0 27 18 2 0 28 23 1 0 28 16 1 0 29 22 1 0 29 17 1 0 30 15 2 0 31 16 2 0 32 17 2 0 33 14 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 8 1 0 42 13 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 22 1 0 50 22 1 0 23 51 1 6 52 24 1 0 53 25 1 0 54 26 1 0 55 26 1 0 56 27 1 0 57 27 1 0 58 28 1 0 59 29 1 0 M CHG 2 27 1 33 -1 M END > (1417) E6U_4D7G_A_1250 > (1417) -955425.657547478 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 3.5835 1.6234 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 2.0431 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.5880 -0.2087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9162 2.4128 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 1.5984 -0.6426 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7320 1.0966 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 0.3869 0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6567 -0.3634 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -0.3444 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -0.1112 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -0.1532 2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 -0.4434 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -0.6959 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4134 -0.9938 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -1.2515 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 -1.5111 -1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -1.1720 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -0.8885 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 -0.6457 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -0.4809 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -1.8591 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -2.6727 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -4.0038 0.1425 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -2.1120 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -2.8797 -0.5426 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 -0.7311 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -0.1895 -0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 0.1002 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 2.5270 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.8915 0.7409 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 3.6643 -1.2214 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 1.9870 -1.0091 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 2.0592 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 0.5413 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 1.9571 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 1.6202 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 3.1300 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 1.7780 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 3.2468 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 2.8382 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 1.8078 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 0.7725 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -0.5446 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 0.0923 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 0.0372 3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -0.4810 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.0279 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -1.3479 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.8342 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -2.3015 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 -0.8974 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 6 7 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 9 1 0 20 7 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 22 2 0 25 24 1 0 26 24 1 0 27 26 1 0 28 26 2 0 28 20 1 0 28 3 1 0 29 5 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 1 1 0 34 1 1 0 35 1 1 0 36 2 1 0 37 2 1 0 3 38 1 6 39 4 1 0 40 4 1 0 41 6 1 0 7 42 1 1 43 8 1 0 44 10 1 0 45 11 1 0 46 12 1 0 47 14 1 0 48 17 1 0 49 18 1 0 50 21 1 0 51 27 1 0 M END > (1418) E7T_5G3J_A_1779 > (1418) -1057583.1802661999 $$$$ RDKit 3D 54 57 0 0 0 0 0 0 0 0999 V2000 2.4964 0.0573 0.5235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.3174 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1060 2.3034 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 2.7232 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 1.8703 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -2.8556 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 2.1976 -1.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 1.7769 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 1.0052 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 1.9144 1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 1.4581 0.7521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5872 -0.8968 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.5530 0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -1.4822 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -3.9252 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -5.2026 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -5.4594 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -4.4397 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -3.1073 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 -2.1332 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -1.1179 0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 0.1442 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 1.2508 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 2.4901 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 2.6675 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 1.5710 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 0.3150 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 1.7168 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 1.4280 -0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -0.1935 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 3.3397 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 2.9825 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 1.3047 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 3.7707 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 2.6389 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 2.2382 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 0.8384 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 2.9381 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.2801 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 1.5464 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 -3.7545 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -6.0213 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -6.4766 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -4.6048 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -1.8713 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 1.1572 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 3.3094 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 3.6400 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3949 -0.5278 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 2.7309 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 1.0007 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6546 1.4758 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 2.1079 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 0.4951 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 5 1 0 11 10 1 0 11 2 1 0 11 1 1 0 12 1 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 6 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 19 6 1 0 20 19 2 0 20 12 1 0 21 14 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 26 1 0 29 28 1 0 30 1 1 0 2 31 1 1 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 36 5 1 0 37 5 1 0 38 10 1 0 39 10 1 0 11 40 1 1 41 15 1 0 42 16 1 0 43 17 1 0 44 18 1 0 45 21 1 0 46 23 1 0 47 24 1 0 48 25 1 0 49 27 1 0 50 28 1 0 51 28 1 0 52 29 1 0 53 29 1 0 54 29 1 0 M CHG 2 9 -1 29 1 M END > (1419) E7W_6FUI_A_301 > (1419) -802249.7000521802 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 2.5137 1.1257 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 3.5652 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 3.6228 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 2.5206 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -2.3542 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 -2.6157 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -0.9582 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 2.1411 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 3.0593 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 2.3150 0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7481 3.6616 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.1124 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 -0.2628 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.4522 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -3.9286 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -4.9673 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -4.7231 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -3.4532 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -1.1226 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -1.5915 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.6072 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 0.7398 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 1.7042 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 1.3625 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 0.0179 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 -0.3583 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 0.2108 -0.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 1.2198 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 4.4177 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 4.5033 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 3.6720 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 2.7388 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -1.9973 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 2.2224 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 3.3289 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 4.6929 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 3.0455 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -4.1426 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -5.9757 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -5.5537 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -3.2473 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -2.5455 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 1.0426 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 2.7225 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 2.1367 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 0.0783 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0219 -1.4408 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7116 0.1311 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4049 1.2003 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4373 -0.2566 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 1 0 8 4 2 0 9 4 1 0 10 4 1 0 10 2 1 0 10 1 1 0 11 2 1 0 12 1 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 6 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 5 1 0 19 12 1 0 19 5 2 0 20 14 1 0 21 20 1 0 21 7 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 7 1 0 26 25 1 0 27 26 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 3 1 0 33 7 1 0 10 34 1 1 35 11 1 0 36 11 1 0 37 11 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 20 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 26 1 0 47 26 1 0 48 27 1 0 49 27 1 0 50 27 1 0 M CHG 2 9 -1 27 1 M END > (1420) E88_6FUH_A_301 > (1420) -753629.8924184395 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 2.0298 -1.8974 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.5446 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 -2.5032 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -3.5866 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -2.0899 -0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -0.9375 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -0.6134 -2.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 -0.0327 -1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.2645 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.7284 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 2.1574 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 2.9555 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 2.3185 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 1.2740 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 0.5232 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 0.8209 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 0.1002 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -1.1382 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 1.9290 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 2.6555 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 0.3577 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 1.1076 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 0.3171 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -0.9320 0.8897 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.9456 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -2.8796 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.3609 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.2369 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 0.8816 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 2.2393 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 2.5929 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 3.9844 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 2.9579 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 1.0219 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -0.3041 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -1.0042 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -1.5771 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -1.8003 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 2.1874 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 3.4898 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 0.6059 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -1.7018 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 9 2 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 16 1 0 20 19 2 0 20 13 1 0 21 10 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 1 0 25 21 2 0 25 1 1 0 26 1 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 14 1 0 35 15 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 23 1 0 42 24 1 0 M END > (1421) E89_5I06_A_402 > (1421) -703560.6166818022 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 2.9300 -1.8297 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 1.7540 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -0.7045 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -0.4408 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 0.2918 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 0.6864 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 1.6969 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -0.0389 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 0.7680 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.0939 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -1.9351 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -2.3072 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -3.2111 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -3.0672 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -0.8541 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -1.4183 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -2.0930 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.6418 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 0.5420 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 -0.2797 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -1.6311 -0.0548 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 1.1026 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 2.1147 0.2724 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 2.8844 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 3.9742 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 3.9272 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 2.7969 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 0.9104 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 1.6253 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 0.7167 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 0.3943 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -2.9972 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -3.2896 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -3.9804 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -2.4380 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 2.0213 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 2.9152 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 4.8542 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 4.7730 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 2.7709 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 6 4 1 0 7 2 2 0 9 8 1 0 9 5 2 0 10 5 1 0 11 10 2 0 14 13 2 0 14 1 1 0 15 3 1 0 16 12 1 0 16 11 1 0 16 8 2 0 17 15 2 0 17 13 1 0 17 12 1 0 18 4 1 0 18 1 1 0 19 7 1 0 19 6 1 0 19 3 1 0 20 4 2 0 21 10 1 0 22 5 1 0 23 9 1 0 24 2 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 7 1 0 28 2 1 0 29 6 1 0 30 6 1 0 31 8 1 0 32 11 1 0 33 12 1 0 34 14 1 0 35 18 1 0 36 22 1 0 37 24 1 0 38 25 1 0 39 26 1 0 40 27 1 0 M END > (1422) E8D_6BTW_D_404 > (1422) -827420.4930351067 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -1.2256 1.6690 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 0.6039 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 0.5558 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 1.7384 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 1.6983 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 0.4720 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 -0.7070 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -0.6689 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.8534 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -1.8241 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -0.7165 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -0.9590 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -2.0985 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 0.1721 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 0.3165 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -0.7597 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -0.5580 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -1.7392 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 0.7427 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 0.9851 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2727 1.8112 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 1.6117 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 2.6725 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 2.6149 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1676 0.4436 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.6665 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -2.8095 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 1.0458 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.7617 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -1.7203 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -2.6662 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -1.7279 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 0.5344 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 2.0507 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 0.5419 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 2.8205 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 2.4546 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 2 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 21 19 1 0 22 21 2 0 22 15 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 10 1 0 28 14 1 0 29 16 1 0 30 18 1 0 31 18 1 0 32 18 1 0 33 20 1 0 34 20 1 0 35 20 1 0 36 21 1 0 37 22 1 0 M END > (1423) E8Z_6FVZ_B_602 > (1423) -612503.4208319506 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 0.7465 -1.5120 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -0.5215 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.6342 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.8910 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -1.9996 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 -0.8522 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 0.3973 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.5101 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 1.7604 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.8765 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 0.8592 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 1.2562 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 2.4310 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 0.2033 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 0.2088 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -1.0314 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -1.0733 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 -2.2785 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4863 0.0727 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 1.2963 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 1.3747 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -2.7613 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 -2.9724 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -0.9409 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 1.2977 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 2.9053 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -0.7200 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -1.9487 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -0.0027 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 2.2055 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 2.3310 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 2 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 21 20 2 0 21 15 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 10 1 0 27 14 1 0 28 16 1 0 29 19 1 0 30 20 1 0 31 21 1 0 M END > (1424) E98_6FWC_A_602 > (1424) -625441.7025829373 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.2844 -0.4275 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -1.2810 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -0.7947 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 0.5223 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 1.3508 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 0.8822 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.9965 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.2814 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -0.6292 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 0.0100 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 0.9965 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 1.3324 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 0.6975 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 1.0206 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 0.7484 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -2.5732 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -1.4661 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 2.3747 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 1.5285 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.4000 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3075 -0.2619 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 1.4978 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 2.0925 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 0.9525 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.5188 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 2.0939 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -0.3185 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 1.2508 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 1.1077 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -2.7244 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 4 1 0 15 14 1 0 16 2 1 0 17 3 1 0 18 5 1 0 19 6 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 15 1 0 30 16 1 0 M END > (1425) E9P_4ALK_A_1001 > (1425) -434768.4166979845 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.2844 -0.4276 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -1.2811 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.7947 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 0.5224 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 1.3509 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.8822 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.9968 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.2816 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.6980 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 1.3330 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 0.9967 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 0.0096 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -0.6298 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 1.0207 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 0.7489 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.5735 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -1.4661 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 2.3750 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 1.5286 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 0.9533 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 2.0936 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 1.4982 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3075 -0.2627 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 -1.4010 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 2.0940 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 0.5185 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 1.1071 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 1.2525 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -0.3180 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -2.7247 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 4 1 0 15 14 1 0 16 2 1 0 17 3 1 0 18 5 1 0 19 6 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 15 1 0 30 16 1 0 M END > (1426) E9P_5I7S_A_302 > (1426) -434768.1565923406 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.2527 1.2651 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.3669 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -1.7560 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 1.8021 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 0.4524 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 0.2427 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -2.9064 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 0.1134 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 1.7200 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 0.5513 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.5330 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -0.8877 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -1.0858 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 2.0971 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 1.6487 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 -0.8500 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 0.7736 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 2.5670 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 0.5337 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 0.9769 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -1.6324 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 -0.9415 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -1.7859 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -1.4639 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 2 2 0 6 1 1 0 7 3 3 0 8 5 1 0 9 5 1 0 9 4 1 0 10 6 1 0 10 4 2 0 10 2 1 0 11 1 1 0 12 11 1 0 13 12 1 0 13 6 1 0 14 1 1 0 15 1 1 0 16 8 1 0 17 8 1 0 18 9 1 0 19 11 1 0 20 11 1 0 21 12 1 0 22 12 1 0 23 13 1 0 24 13 1 0 M END > (1427) E9Q_5N7P_A_401 > (1427) -367480.9243341204 $$$$ RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -1.4636 2.0727 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -0.2963 -0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 3.2615 -0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.0595 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 2.9092 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 0.3709 0.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -0.9047 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -0.7029 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -0.9297 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 -1.4430 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -1.6711 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 2.3234 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.7686 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -2.3400 0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 1.4779 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -1.1500 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -0.4336 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -1.9424 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -0.4164 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 1.3740 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 1.0804 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 3.4880 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 2.1095 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 3.5594 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 0.3060 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 0.4641 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -0.3262 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -0.7302 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -1.6434 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -2.0450 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 3.1238 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 1.6743 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -2.7315 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -3.8128 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -2.9699 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 4 1 1 0 10 8 2 0 11 9 1 0 12 5 1 0 14 13 1 0 15 12 1 0 15 1 1 0 16 14 1 0 16 7 2 0 16 2 1 0 17 9 2 0 17 8 1 0 17 6 1 0 18 13 1 0 18 11 2 0 18 10 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 14 1 0 M END > (1428) EA4_4ZSC_A_301 > (1428) -538456.1354028851 $$$$ RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -1.4656 -2.0751 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.2924 -0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -3.2639 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -1.0627 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -2.9084 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -0.3661 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 0.9141 0.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 0.6987 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 0.9347 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 1.4360 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 1.6734 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -2.3244 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 2.7632 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 2.3450 0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -1.4796 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 1.1538 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 0.4355 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.9388 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 0.4096 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -1.0794 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -1.3810 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -3.5597 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -2.1076 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 -3.4855 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -0.2963 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 -0.4616 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 0.3196 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.7400 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 1.6315 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 2.0499 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -1.6752 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -3.1257 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 3.8101 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 2.7151 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 2.9782 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 4 1 1 0 10 8 2 0 11 9 1 0 12 5 1 0 14 13 1 0 15 12 1 0 15 1 1 0 16 14 1 0 16 7 2 0 16 2 1 0 17 9 2 0 17 8 1 0 17 6 1 0 18 13 1 0 18 11 2 0 18 10 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 14 1 0 M END > (1429) EA4_6GS6_A_201 > (1429) -538457.0981920557 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -1.8628 -0.7250 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -2.1012 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -2.9603 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -2.9187 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 -1.7977 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -0.3919 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -0.0321 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 1.4103 0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 2.1560 -0.5259 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7340 3.5480 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 1.7435 -1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 1.5023 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 2.1156 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 1.6602 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 0.5296 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -0.0907 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 0.3515 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -0.4150 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -1.5261 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.9604 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -1.2213 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -1.2997 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 -2.1069 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.2165 0.6782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 0.0931 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 1.2180 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.0865 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -0.8178 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -2.6373 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -1.9752 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -3.9896 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 -2.6510 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 -2.8265 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -3.8661 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7105 -1.9687 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 -1.8481 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -0.2785 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 0.3297 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.3021 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.8301 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 3.0004 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 2.1917 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.1026 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -2.0945 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8400 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -0.8219 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 0.3656 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 2.1230 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 1.4308 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 0.9242 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 2 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 24 15 1 0 25 24 1 0 26 25 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 6 1 0 38 6 1 0 39 7 1 0 40 8 1 0 41 13 1 0 42 14 1 0 43 18 1 0 44 19 1 0 45 20 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 26 1 0 50 26 1 0 M END > (1430) EB2_5CPE_A_203 > (1430) -948049.2926414761 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -2.9232 1.0514 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 2.5228 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 2.6717 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 2.0412 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 0.5691 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 0.4171 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.9655 -0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -1.5849 0.9645 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.4070 -1.1384 2.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -2.9960 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -0.7889 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 0.0813 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.7807 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 0.5682 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -0.3282 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -1.0362 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -1.8861 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -1.9665 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -1.2333 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -0.4038 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.5135 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 0.7865 -1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 1.0612 0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 1.9684 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 1.2564 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 0.9444 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 0.5165 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 2.9603 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 3.0606 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 2.1807 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 3.7287 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 2.1329 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 2.5704 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 0.0215 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 0.1286 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 0.9125 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -1.5928 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 0.2235 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 1.4512 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -2.4749 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -2.6260 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.3312 -3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 2.7806 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 2.3794 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.8057 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 0.4736 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 1.9650 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 23 14 1 0 24 23 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 5 1 0 35 5 1 0 36 6 1 0 37 7 1 0 38 12 1 0 39 13 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 24 1 0 44 24 1 0 45 25 1 0 46 25 1 0 47 25 1 0 M END > (1431) EB3_5CQT_A_201 > (1431) -923360.5075867337 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 4.6530 1.0434 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 0.2905 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 -0.5934 -0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 0.1304 0.7156 S 0 0 0 0 0 6 0 0 0 0 0 0 2.9664 -0.8611 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 1.4194 0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 0.3645 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 1.6388 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.9251 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 0.8578 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -0.4498 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -0.7591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -2.1348 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -3.0680 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -2.7266 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -1.3932 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -0.6067 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 -0.9778 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.7341 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 1.8227 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 2.3922 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 1.7080 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 1.6295 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 0.3440 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 -0.3100 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 0.9954 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -1.2043 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 2.4521 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 2.9499 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -2.4356 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -4.1166 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -3.4953 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 1.4173 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 2.5998 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 3.2107 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 1.6213 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 2.7613 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 2 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 10 1 0 20 19 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 8 1 0 29 9 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 20 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 21 1 0 M END > (1432) EB5_5CRM_A_203 > (1432) -825374.890799028 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -5.9399 1.7504 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2544 0.9554 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 0.2192 0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 -1.1408 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -1.8511 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.4840 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -2.6327 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -2.5374 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.3561 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -0.1602 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 -0.2855 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.7621 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 2.0143 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 2.1772 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 1.1523 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 1.4249 -1.1934 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 1.7154 0.1334 S 0 0 0 0 0 6 0 0 0 0 0 0 1.5820 2.8241 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 1.7718 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 0.2147 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 0.1709 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -1.0261 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -2.1549 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -2.1035 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -0.9102 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.7978 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.7406 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -0.8197 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -0.5569 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 1.0763 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7873 2.2966 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 2.4583 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 0.2185 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9201 1.6237 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -3.5801 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -3.4362 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.3545 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 2.8644 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 3.1494 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.7343 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 1.0747 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.0778 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -3.0853 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -2.9845 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 0.4776 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 -0.7167 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -1.2272 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 12 3 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 28 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 2 1 0 34 2 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 13 1 0 39 14 1 0 40 16 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 29 1 0 46 29 1 0 47 29 1 0 M END > (1433) EB8_5CS8_A_201 > (1433) -1064186.1691342276 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 5.9312 0.4286 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.0896 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 0.7857 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 2.2528 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.2788 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -1.1011 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -1.9606 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -1.4554 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -1.6188 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 0.6860 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 1.6147 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 0.5985 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 -0.3177 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -1.3883 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -1.3671 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -2.7750 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -0.6318 0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 1.9389 -0.3243 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 1.1551 0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -0.3819 0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 0.6682 -1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 1.1550 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 0.9301 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 -0.3810 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 2.6696 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 2.7543 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 2.4376 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -3.0135 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -2.1217 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 2.5879 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 1.2113 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -0.2416 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 -2.1910 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -2.1557 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -0.8971 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 2 1 0 9 6 1 0 11 10 1 0 14 13 2 0 15 14 1 0 16 9 2 0 17 10 1 0 17 9 1 0 18 12 1 0 18 11 1 0 19 10 2 0 19 5 1 0 20 15 2 0 20 12 1 0 21 13 1 0 21 12 2 0 22 1 1 0 23 1 1 0 24 1 1 0 25 4 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 11 1 0 31 11 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 17 1 0 M END > (1434) EBB_6FYM_D_1901 > (1434) -798924.386388035 $$$$ RDKit 3D 58 63 0 0 0 0 0 0 0 0999 V2000 0.8035 -0.7296 -1.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -1.8671 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 -2.3487 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -1.4071 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -0.4678 -1.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -2.4758 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -1.2919 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.5401 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 -2.5197 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -2.6671 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -3.9625 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -3.9254 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -2.5930 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -1.8518 0.6824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -1.8491 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.5447 -0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -0.5230 0.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.0729 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 2.1198 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 3.5826 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 3.5035 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 2.2344 -0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8009 1.4175 -0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 2.6160 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 1.5483 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 3.7507 -0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 1.5485 -2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.4935 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 2.5290 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 2.3322 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 1.1027 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 0.1233 1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 0.3175 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.8564 2.1420 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -3.2405 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 0.3749 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 -3.4524 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -0.5067 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -1.8034 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 -0.9080 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 -2.5698 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -3.4690 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 -2.2887 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 -4.8349 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 -4.7606 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 1.7982 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 1.8837 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 3.9774 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 4.2000 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 4.3709 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 3.3933 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 0.6369 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 2.2660 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 0.6945 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.2102 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 3.4632 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 3.0971 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -0.5029 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 2 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 14 10 1 0 15 13 1 0 15 6 1 0 16 15 2 0 17 14 1 0 18 17 2 0 18 16 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 19 1 0 23 18 1 0 24 22 1 0 25 24 1 0 26 24 2 0 22 27 1 6 28 25 1 0 29 28 2 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 31 1 0 35 3 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 8 1 0 40 8 1 0 41 9 1 0 42 9 1 0 43 10 1 0 44 11 1 0 45 12 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 25 1 0 53 27 1 0 54 27 1 0 55 27 1 0 56 29 1 0 57 30 1 0 58 33 1 0 M END > (1435) EBI_3I81_A_201 > (1435) -978789.0747203503 $$$$ RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 -1.1407 -1.0427 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -1.1087 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -0.6200 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -0.0525 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 0.0118 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -0.4734 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -1.5297 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 0.4605 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -0.6804 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 0.7302 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 2.1947 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 2.4714 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.3693 0.1150 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7974 -0.9266 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.0317 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -0.2382 1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -1.5368 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -0.6749 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 0.4502 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.4066 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -1.5743 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -2.5075 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 1.0177 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 1.1064 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 -0.3726 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -0.8411 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -1.4239 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 1.4476 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.8549 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.9216 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 2.0642 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 3.0188 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 1.6768 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 3.4171 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 2.5205 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 4 1 0 10 9 1 0 12 11 1 0 13 7 1 0 14 13 1 0 14 9 1 0 15 13 1 0 15 11 1 0 16 13 2 0 17 2 1 0 18 3 1 0 19 5 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 10 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 12 1 0 M END > (1436) EBP_1QW7_B_701 > (1436) -650340.7196930844 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -1.9413 -0.7446 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.3955 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 0.1989 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 0.9514 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 1.5018 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 1.8782 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -1.4869 1.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -2.6211 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -2.4736 1.3697 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -0.7453 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -0.3958 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 0.1980 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 0.9512 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 1.5010 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.8778 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -1.4869 -1.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -2.6213 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -2.4743 -1.3693 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -3.7609 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -3.7611 0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -1.3805 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -1.4048 -3.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 2.2615 0.2504 S 0 0 0 0 0 6 0 0 0 0 0 0 1.6793 -1.3809 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -1.4052 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 2.2619 -0.2504 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7058 1.3810 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 3.6441 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 1.9344 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 1.3812 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 3.6436 0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 1.9340 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.0477 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 1.2510 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 2.9120 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -0.0490 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 1.2511 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.9117 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -4.0017 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -4.0021 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 -0.4281 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -2.2136 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -2.3387 -3.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -1.2948 -3.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.5730 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -0.4287 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -2.2142 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -2.3392 3.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -1.2949 3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -0.5734 3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 3 1 0 6 5 2 0 6 4 1 0 7 2 1 0 8 7 1 0 9 8 2 0 9 1 1 0 11 10 1 0 12 10 2 0 13 11 2 0 14 12 1 0 15 14 2 0 15 13 1 0 16 11 1 0 17 16 1 0 18 17 2 0 18 10 1 0 19 17 1 0 20 19 1 0 20 8 1 0 21 16 1 0 22 21 1 0 23 14 1 0 24 7 1 0 25 24 1 0 26 5 1 0 27 23 2 0 28 26 2 0 29 26 2 0 30 26 1 0 31 23 2 0 32 23 1 0 33 3 1 0 34 4 1 0 35 6 1 0 36 12 1 0 37 13 1 0 38 15 1 0 39 19 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 47 24 1 0 48 25 1 0 49 25 1 0 50 25 1 0 M CHG 4 9 1 18 1 30 -1 32 -1 M END > (1437) EBS_4YVN_A_604 > (1437) -1858015.7338306196 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 -1.2230 3.6734 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 2.1128 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.6027 -2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.1941 2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -1.3907 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -2.6001 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -3.0162 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -2.2541 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -1.0510 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.6239 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 0.4565 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -0.8193 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.4958 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -0.9100 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -1.1723 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 3.1515 -0.8633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 1.6411 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 1.2300 1.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6559 -1.0019 1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 -4.1951 -1.6734 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.6112 0.8085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 1.2544 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 2.4342 1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -1.5916 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 0.3327 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 0.8790 -0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 0.9944 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.3917 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.0664 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 3.1834 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 4.7506 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 3.4718 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 0.5629 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -0.0220 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -3.1896 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -2.5919 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -0.4252 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.2846 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -2.4812 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -1.6316 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4551 -1.5465 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 3.4260 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 0.7930 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 2.4389 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 2.0992 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 1.9869 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 2.0770 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 12 11 2 0 13 12 1 0 14 13 2 0 16 2 1 0 16 1 1 0 17 2 1 0 18 17 1 0 18 4 1 0 19 5 1 0 19 4 1 0 20 7 1 0 21 18 1 0 21 10 1 0 22 21 1 0 22 11 1 0 23 22 2 0 24 14 1 0 24 15 1 0 25 15 1 0 26 25 2 0 27 25 1 0 28 27 1 0 28 14 1 0 29 28 2 0 29 11 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 4 1 0 34 4 1 0 35 6 1 0 36 8 1 0 37 9 1 0 38 12 1 0 39 13 1 0 40 15 1 0 41 15 1 0 42 16 1 0 43 17 1 0 44 17 1 0 18 45 1 1 46 27 1 0 47 29 1 0 M END > (1438) ECV_5MWP_A_1101 > (1438) -887428.8618752329 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.9340 -3.1519 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -2.7812 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -1.4881 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -0.3491 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -0.4797 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -1.3044 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -0.0473 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 1.0739 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 0.9255 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 2.1165 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 3.2632 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 1.8374 0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.5709 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 0.4053 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 1.4157 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 1.2230 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.0140 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -0.1743 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 -1.4598 -0.1221 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5773 0.4834 -1.0100 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 0.2788 1.1290 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -1.0051 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -0.8078 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -2.7371 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -4.2406 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -2.8294 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 -2.1906 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.0489 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 2.0702 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 2.6372 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 2.3508 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 2.0038 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -1.9433 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -1.5873 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 13 5 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 1 0 21 18 1 0 22 17 1 0 23 22 2 0 23 14 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 12 1 0 31 15 1 0 32 16 1 0 33 22 1 0 34 23 1 0 M END > (1439) ECZ_4UI6_A_2113 > (1439) -738360.7406873908 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 4.3957 1.8478 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 2.5129 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 0.5105 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 1.8394 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -1.3440 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 -2.6369 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -1.6324 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 0.2384 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -0.1872 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -0.4912 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 0.4904 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 -0.6925 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 0.5629 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -0.7838 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -0.2340 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.3989 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -2.8688 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 1.1219 -0.0113 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 2.3666 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 3.5589 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 -0.0049 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 2.3521 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -2.4172 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -2.2488 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -3.5860 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -1.8200 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -1.8349 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 -1.7527 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -1.2407 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -3.4541 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 7 6 1 0 9 7 1 0 9 3 2 0 10 5 2 0 11 9 1 0 11 4 2 0 12 5 1 0 13 12 2 0 14 10 1 0 14 8 1 0 15 11 1 0 15 8 1 0 16 8 2 0 17 6 1 0 18 13 1 0 18 10 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 14 1 0 29 15 1 0 30 17 1 0 M END > (1440) EDZ_5HQX_A_602 > (1440) -749648.4640304083 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 0.1324 0.2342 -0.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6249 0.3445 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.5728 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.5059 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 0.5076 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 0.6158 0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 1.4583 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 1.3928 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 2.4846 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 2.5467 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 1.1490 0.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1164 1.0992 -0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1534 2.0143 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 1.3541 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 -0.0406 -0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1010 -1.0291 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -0.3054 -0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7766 -0.7688 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 -1.2840 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -1.2214 -0.7074 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0999 -1.9746 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -2.8466 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -3.4636 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 0.5937 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -1.3678 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -1.2409 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 -0.0994 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 2.2616 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 3.4406 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 2.3020 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 2.8902 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.2518 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 0.7800 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 1.3170 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 3.0335 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 2.0487 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 1.9499 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 1.2360 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 0.0074 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 -1.1193 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -0.7345 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -0.1483 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.7982 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -1.0416 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -2.3059 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -1.7699 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -2.5706 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -1.2792 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -4.1140 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -2.7216 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -4.0632 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 1 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 1 0 17 12 1 0 17 18 1 1 19 17 1 0 20 19 1 0 20 1 1 0 21 20 1 0 22 21 1 0 23 22 1 0 1 24 1 6 25 3 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 10 1 0 11 33 1 1 12 34 1 6 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 15 39 1 6 40 16 1 0 41 18 1 0 42 18 1 0 43 18 1 0 44 19 1 0 45 19 1 0 20 46 1 6 47 21 1 0 48 21 1 0 49 23 1 0 50 23 1 0 51 23 1 0 M END > (1441) EED_2QGT_A_701 > (1441) -630874.8578943837 $$$$ RDKit 3D 49 49 0 0 0 0 0 0 0 0999 V2000 0.9254 1.5239 -0.9966 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3134 1.2050 -0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9884 -0.1184 -0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9841 4.5001 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -1.1397 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -1.4095 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 -1.9418 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 3.4950 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.3349 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -2.5702 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -0.9600 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -2.1267 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.3063 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -0.8735 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -1.2977 -0.2813 P 0 0 2 0 0 5 0 0 0 0 0 0 3.9148 -0.4037 -0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.7135 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -0.4214 1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -1.0952 2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 1.8329 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 2.3160 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 3.7221 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.4107 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 1.0393 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 -0.0332 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 5.4668 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 4.5843 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 4.1801 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 -1.9560 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -2.1928 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 -2.6801 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 -1.1078 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.4602 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 0.2344 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -2.9149 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -3.4206 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 -1.8408 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.3136 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -0.3650 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 -1.7572 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -2.7266 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2177 -2.7680 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.9160 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -2.1656 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -0.7293 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.9680 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 2.0015 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.6531 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 2.0774 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 1 0 7 6 1 0 8 4 1 0 9 1 1 0 10 7 1 0 11 6 1 0 12 11 1 0 13 6 1 0 13 3 1 0 14 9 1 0 14 5 2 0 15 14 1 0 16 15 2 0 15 17 1 1 18 15 1 0 19 18 1 0 20 1 1 0 21 8 1 0 21 2 1 0 22 8 2 0 1 23 1 6 2 24 1 1 3 25 1 6 26 4 1 0 27 4 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 20 1 0 49 21 1 0 M CHG 2 17 -1 20 1 M END > (1442) EEW_6G01_B_503 > (1442) -864424.2347009749 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 1.1425 -0.4547 -1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -0.1269 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.4384 -0.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -0.1428 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 -0.4906 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 0.6434 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 0.3559 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 0.6754 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1950 0.4088 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 -1.1798 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.6358 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -0.7074 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 0.6453 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.8609 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 2.5407 -0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 1.0978 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 0.1608 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.3737 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -0.8724 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -0.9818 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 1.7049 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 0.4045 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 0.9631 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.6966 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 1.7444 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3234 -1.8832 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -2.6776 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 2.1421 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 0.4837 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 16 13 1 0 17 16 2 0 17 10 1 0 18 15 2 0 18 13 1 0 18 9 1 0 19 14 2 0 19 12 1 0 19 9 1 0 20 3 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 8 25 1 6 26 10 1 0 27 11 1 0 28 16 1 0 29 17 1 0 M END > (1443) EF2_4V32_B_151 > (1443) -572617.6542899946 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 1.1408 0.4548 1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 0.1272 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 0.4384 0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 0.1423 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 0.4892 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -0.6428 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -0.3543 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.6746 -0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1949 -0.4083 -0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 -0.1619 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -1.0985 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -0.6455 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 0.7073 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -2.5404 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 1.8615 -0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 1.6352 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 1.1787 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 0.8728 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.3735 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 0.9812 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -1.7045 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 -0.4036 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -0.9605 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 0.6986 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -1.7436 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -0.4852 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -2.1429 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 2.6772 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 1.8818 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 16 13 1 0 17 16 2 0 17 10 1 0 18 15 2 0 18 13 1 0 18 9 1 0 19 14 2 0 19 12 1 0 19 9 1 0 20 3 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 8 25 1 1 26 10 1 0 27 11 1 0 28 16 1 0 29 17 1 0 M END > (1444) EF2_5AMH_A_151 > (1444) -572617.824732854 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 1.1412 -0.4510 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.1250 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.4333 -0.9247 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -0.1409 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -0.4843 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.6358 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 0.3452 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 0.6718 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1950 0.4063 0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.1762 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -1.6343 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 -0.7073 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 0.6460 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -1.8643 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 2.5398 -0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 1.1006 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 0.1649 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 1.3728 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -0.8746 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -0.9713 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 1.6991 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 0.3910 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 0.9470 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -0.7089 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 1.7419 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 -1.8785 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 -2.6767 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 2.1454 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 0.4895 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 16 13 1 0 17 16 2 0 17 10 1 0 18 15 2 0 18 13 1 0 18 9 1 0 19 14 2 0 19 12 1 0 19 9 1 0 20 3 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 8 25 1 6 26 10 1 0 27 11 1 0 28 16 1 0 29 17 1 0 M END > (1445) EF2_5YJ0_Y_501 > (1445) -572617.5517895159 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -4.3208 1.2794 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9613 1.1084 -0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -1.1863 1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -0.0021 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 1.5282 -1.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -2.3002 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 1.9892 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -0.4903 -0.9362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 1.4397 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3051 0.1626 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 0.9994 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 0.2839 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 0.0731 0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3144 -1.7261 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.3368 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -1.3607 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -1.0826 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -0.6809 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -0.1588 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 0.2410 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 0.5142 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 1.7596 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 2.2708 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0181 -1.6396 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -0.8790 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 2.9555 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -0.0454 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -0.7428 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 0.4306 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 1.8627 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 0.4552 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7688 0.5243 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -2.6508 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -3.2239 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -1.5976 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.8834 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.0257 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 0.7668 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 0.8864 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 2.5092 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 2.1805 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 1 0 7 5 2 0 7 2 1 0 10 1 1 0 11 1 1 0 12 8 1 0 12 5 1 0 12 4 2 0 13 3 1 0 13 11 1 0 13 10 1 0 14 8 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 21 9 1 0 22 9 1 0 1 23 1 6 24 3 1 0 25 4 1 0 26 7 1 0 27 8 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 11 1 0 13 32 1 6 33 15 1 0 34 15 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 20 1 0 39 22 1 0 40 22 1 0 41 22 1 0 M END > (1446) EFQ_3IGG_A_999 > (1446) -634885.2138343445 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.1793 -0.2260 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -1.1853 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -1.4178 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 0.5165 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.6409 2.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 0.2586 2.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 0.8279 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 0.2977 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 -0.6644 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 1.8636 0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5316 1.3442 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 3.0274 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 3.9365 -0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 -1.9109 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -0.0009 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -0.4411 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -1.7879 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -1.7136 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -1.2865 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 0.0580 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -0.0765 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -2.1503 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 1.2585 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -1.1802 2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 2.1561 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 2.0945 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.2340 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 -1.6460 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -0.7472 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 0.3105 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.5071 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -2.0754 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 -2.5516 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -0.9885 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -2.6846 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.2168 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -2.0413 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 0.3134 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 0.8311 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 8 1 0 9 5 1 0 9 3 2 0 10 7 1 0 11 10 1 0 12 10 1 0 13 12 3 0 14 2 1 0 15 11 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 15 1 0 21 1 1 0 22 3 1 0 23 4 1 0 24 5 1 0 10 25 1 1 26 11 1 0 27 11 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 16 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 M END > (1447) EFT_4EFT_A_301 > (1447) -540424.480418773 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -1.7491 -0.3355 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -1.3711 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -2.4925 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -0.4896 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -1.2687 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 0.8869 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 2.0824 -1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.8034 -1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -1.6333 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.6007 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -3.5501 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -3.2633 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -2.1339 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -1.4921 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -0.1377 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 1.0300 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 2.3380 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 1.1792 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 2.2624 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -0.0487 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 3.2866 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 2.2502 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 1.3514 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 1.2444 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -0.3475 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.2274 2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 0.3954 2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 0.6188 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 1.2592 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -3.2502 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 0.2595 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 -0.5475 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -4.3982 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -1.3901 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -2.1398 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.9780 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 3.3020 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 3.1688 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -0.9607 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 3.9487 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 3.0039 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 3.8142 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 3.2933 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 2.0878 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 1.8130 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.0175 4.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 -0.8018 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 0.3094 3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 0.6999 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 1.4274 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 0.3350 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 2.0853 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 2 1 0 6 1 1 0 7 6 1 0 8 6 2 0 9 4 2 0 10 9 1 0 10 3 2 0 11 10 1 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 1 0 16 15 2 0 18 17 1 0 19 17 2 0 19 16 1 0 20 18 2 0 20 15 1 0 21 7 1 0 22 7 1 0 23 22 1 0 24 23 2 0 26 25 1 0 27 25 2 0 27 24 1 0 28 26 2 0 28 23 1 0 29 18 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 11 1 0 34 14 1 0 35 14 1 0 36 16 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 22 1 0 45 24 1 0 46 25 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 29 1 0 51 29 1 0 52 29 1 0 M END > (1448) EFU_4EFU_A_301 > (1448) -780627.8219374698 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.4804 1.2854 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.5322 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.9693 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -0.0043 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 0.4717 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 -0.2334 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 0.0495 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.8472 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -0.4776 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.3428 -0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4476 0.0972 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6766 -0.7495 -0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 -1.5255 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 0.6628 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 0.6693 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -0.9056 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 2.0620 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 2.5129 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -1.9769 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 0.6200 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -0.8485 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 0.9003 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 1.8642 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 0.0620 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -1.5192 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -1.2612 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 0.7578 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 -1.7120 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -2.2674 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.5963 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 -1.5162 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 1 1 0 5 2 1 0 6 4 1 0 8 7 1 0 10 9 1 0 10 7 1 0 11 9 1 0 11 8 1 0 12 5 2 0 12 3 1 0 13 6 1 0 14 10 1 0 14 5 1 0 15 6 2 0 16 11 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 9 1 0 25 9 1 0 10 26 1 6 11 27 1 1 28 13 1 0 29 13 1 0 30 14 1 0 31 16 1 0 M END > (1449) EFW_4YQC_A_301 > (1449) -466522.31283940916 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.7783 1.1689 1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 1.4814 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 0.5042 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 2.8184 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 3.1610 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 2.1888 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 0.8526 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -0.1892 -1.4422 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9492 -0.1839 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 0.5741 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 1.3543 -2.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.5393 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 0.3030 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 1.5663 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -0.0319 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -0.8317 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -1.0182 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.0144 0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -2.3178 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -3.6321 -0.0177 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -1.5247 -1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 0.2123 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -0.5307 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 3.5634 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 4.1985 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 2.4586 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 0.0852 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 1.7762 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 1.4775 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 -0.2708 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.3897 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 2.3985 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 1.8383 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -0.9516 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 0.7701 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -0.1631 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -1.4367 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -2.6436 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.7228 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 13 1 0 17 16 2 0 17 9 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 21 8 1 0 22 1 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 8 27 1 6 28 11 1 0 29 12 1 0 30 12 1 0 31 14 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 18 1 0 39 21 1 0 M END > (1450) EGB_2X7D_B_1369 > (1450) -802821.2694572002 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.5421 -0.3347 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -0.4844 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -0.6344 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 0.4873 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 1.5961 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 0.2188 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -1.0738 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.2745 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -2.5295 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -0.1734 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.4009 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.1217 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 2.1490 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 1.3160 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.1812 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 0.5796 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 -0.2870 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 0.3921 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.3912 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -1.9271 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -2.4611 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 0.4598 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 2.9883 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 2.3097 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 8 2 0 11 10 1 0 12 10 1 0 13 12 1 0 14 12 2 0 14 6 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 7 1 0 21 9 1 0 22 11 1 0 23 13 1 0 24 14 1 0 M END > (1451) EGR_4JUI_B_501 > (1451) -455331.56237140606 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -2.1255 0.1884 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -0.5839 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 1.3719 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -1.7752 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5252 -1.8610 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -0.6644 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.6606 -1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 2.4874 0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.0900 0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -1.6734 0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -0.0712 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 1.0558 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -0.4098 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -0.7808 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -0.4972 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -2.6914 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.7657 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.9103 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 0.8478 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 2.9603 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 2.5657 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 1.6264 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 0.1285 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.3253 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 3 1 0 7 2 1 0 8 3 1 0 9 3 2 0 10 4 1 0 11 1 2 0 12 1 1 0 13 6 2 0 14 2 1 0 15 2 1 0 4 16 1 6 17 5 1 0 18 5 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 10 1 0 M CHG 2 9 1 12 -1 M END > (1452) EGV_6C3A_A_407 > (1452) -439829.13517122617 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 2.1254 -0.1866 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 0.5824 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -1.3731 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 1.7743 -0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5231 1.8613 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 0.6654 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -0.6615 -1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -2.4880 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 -1.0922 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 1.6725 0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -1.0529 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 0.0724 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 0.4106 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 0.7796 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 0.4945 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 2.6901 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 2.7664 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 1.9105 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.8471 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.9620 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -2.5663 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -1.6279 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -0.1307 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 1.3253 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 3 1 0 7 2 1 0 8 3 1 0 9 3 2 0 10 4 1 0 11 1 2 0 12 1 1 0 13 6 2 0 14 2 1 0 15 2 1 0 4 16 1 6 17 5 1 0 18 5 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 10 1 0 M CHG 2 9 1 12 -1 M END > (1453) EGV_6C9B_B_401 > (1453) -439829.2693304967 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.2675 -2.2091 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -2.5153 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -1.1736 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 -0.9571 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -0.2183 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 0.2788 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -0.5749 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 1.5537 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -2.5362 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 2.4450 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 1.7201 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -3.0957 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 0.3067 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.9082 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 1.0294 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 1.2829 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 2.6655 -0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 0.5172 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.5516 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 2.2446 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -2.6392 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -3.4825 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.7565 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 3.2433 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 1.9406 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -4.1566 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 0.0221 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 2.8735 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.3064 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 1.1460 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -0.2056 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 4 1 1 0 5 3 1 0 6 4 1 0 7 5 2 0 9 1 1 0 12 2 2 0 12 1 1 0 13 8 2 0 13 7 1 0 14 8 1 0 15 14 2 0 15 5 1 0 16 10 2 0 16 6 1 0 17 11 2 0 17 10 1 0 18 11 1 0 18 6 2 0 19 7 1 0 20 8 1 0 21 9 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 18 1 0 M END > (1454) EH8_6G2B_A_401 > (1454) -466994.39160126186 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -1.1456 1.3579 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 0.5349 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -2.7278 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 1.3427 0.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 1.7127 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 0.2865 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.6216 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.1883 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 0.6882 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -0.4207 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -1.0810 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.3490 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 0.2015 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 1.5288 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -2.2097 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -1.3514 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 1.7748 0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 2.2936 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -3.3827 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 2.3610 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 2.2472 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 0.8127 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 0.1672 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -1.4632 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -4.1457 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 0.8796 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 -1.2734 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -0.5998 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.1549 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 2.3990 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 6 4 2 0 7 6 1 0 8 3 1 0 10 9 1 0 10 7 2 0 12 2 1 0 13 11 1 0 13 2 1 0 13 1 2 0 14 9 2 0 14 4 1 0 15 11 2 0 15 8 1 0 16 11 1 0 16 10 1 0 16 3 2 0 17 2 2 0 18 17 1 0 18 1 1 0 19 3 1 0 20 5 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 14 1 0 M END > (1455) EHQ_6G25_A_401 > (1455) -500342.082876206 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 3.3534 2.1542 0.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 1.2060 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 0.1342 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 0.0387 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -1.0452 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -1.0178 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -3.0662 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 0.1137 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 1.3736 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 1.0479 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 2.0717 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -2.2906 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -2.3768 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -2.9518 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 0.1806 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 1.3756 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 2.0961 -0.6038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.7950 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 1.8648 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 1.3141 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.5917 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 -4.1359 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 1.0198 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 2.8684 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -3.9551 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -3.0230 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -2.3428 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 -0.8013 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.7802 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -0.5232 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 2.3629 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 1.0337 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 2.5815 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 8 6 1 0 9 8 1 0 10 4 1 0 11 10 2 0 11 1 1 0 12 7 2 0 12 6 1 0 13 7 1 0 13 5 1 0 14 13 1 0 15 8 2 0 16 15 1 0 17 16 1 0 17 9 2 0 18 15 1 0 19 9 1 0 20 2 1 0 21 3 1 0 22 7 1 0 23 10 1 0 24 11 1 0 25 14 1 0 26 14 1 0 27 14 1 0 28 18 1 0 29 18 1 0 30 18 1 0 31 19 1 0 32 19 1 0 33 19 1 0 M END > (1456) EHT_6G2C_A_401 > (1456) -525034.8660875416 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 0.9477 0.4752 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -0.5694 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -0.6969 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -2.5939 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -1.5320 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 0.9969 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 1.4254 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 2.4298 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 1.3879 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -1.4136 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -0.3349 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -1.9467 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -3.7716 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 2.1659 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 1.2706 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 0.6086 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 0.2565 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -2.5571 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 2.1867 -1.3254 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -0.6979 -0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -2.4446 -0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 2.7222 1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -1.7023 1.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 3.1911 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 0.5445 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -3.3873 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 1.4958 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 3.1471 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 2.8507 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 2.1944 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -2.5285 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 -4.4542 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -4.1394 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -3.7599 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 1.1360 3.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.3596 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 0.4494 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 0.1621 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -3.3026 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 2 1 0 7 6 1 0 9 1 1 0 10 5 1 0 11 10 2 0 11 6 1 0 14 8 1 0 14 6 2 0 15 9 2 0 16 7 1 0 17 15 1 0 17 3 2 0 18 5 2 0 18 4 1 0 19 15 1 0 20 12 2 0 20 11 1 0 21 13 1 0 21 12 1 0 21 10 1 0 22 7 2 0 23 4 2 0 23 3 1 0 24 22 1 0 24 14 1 0 25 1 1 0 26 4 1 0 27 8 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 13 1 0 35 16 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 18 1 0 M END > (1457) EHW_6G2F_A_401 > (1457) -683829.6753049459 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.4464 3.1973 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 2.1719 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 0.7955 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.2462 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 0.7340 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -0.1332 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 0.2431 -0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 -1.4830 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 -1.9833 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -1.1186 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -1.3675 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -0.2134 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -0.2009 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 0.8464 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 0.8124 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -0.2761 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 -0.2642 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -1.3371 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -1.2994 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 3.1981 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 4.1942 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 2.9644 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 2.4446 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 2.1946 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 1.7624 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 1.1716 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -2.0999 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -3.0097 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 1.6773 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 1.6174 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1514 -1.0792 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -2.1933 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -2.1192 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 10 9 1 0 10 4 1 0 11 10 2 0 12 11 1 0 12 3 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 13 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 2 1 0 24 2 1 0 25 5 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 18 1 0 33 19 1 0 M END > (1458) EI1_2QAB_B_1 > (1458) -527452.4583000016 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -0.0411 2.0438 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -3.4932 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -4.6078 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 -0.8514 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 0.2749 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.9339 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 0.1271 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -0.6287 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -0.0857 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 1.2810 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 2.0704 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.4936 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.5755 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -2.1360 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 3.1240 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.8113 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 0.6287 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 1.7131 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 2.9465 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -0.6120 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -1.6786 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -2.1913 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -3.2911 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 1.4878 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 0.0754 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 -0.8527 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 2.3072 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 1.8423 -0.0496 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 -1.9430 0.6443 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -3.8014 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -4.2592 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -2.5714 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -5.3796 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -4.9370 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -4.5094 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -1.7771 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.0550 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -0.0208 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -0.3331 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 3.1227 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 3.3744 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 2.1747 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 2.9678 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -2.1816 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -3.0247 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.1186 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 3.8419 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -1.2856 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 -2.4857 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -2.5717 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -1.3453 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -2.9764 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7011 -0.3015 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 3.2863 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 14 4 1 0 15 1 2 0 16 1 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 15 1 0 20 17 1 0 20 4 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 3 1 0 23 2 1 0 24 18 1 0 24 13 1 0 24 5 1 0 25 5 2 0 26 9 1 0 27 12 1 0 27 1 1 0 28 10 1 0 29 8 1 0 30 2 1 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 3 1 0 36 6 1 0 37 6 1 0 38 6 1 0 39 7 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 13 1 0 44 14 1 0 45 14 1 0 46 14 1 0 47 19 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 23 1 0 53 26 1 0 54 27 1 0 M END > (1459) EKT_6G3C_A_901 > (1459) -879817.7065426115 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.8727 -1.4787 -0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -2.1093 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -1.5983 0.3914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 -0.2647 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 0.5366 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -0.1405 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 -0.1372 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 1.8624 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 1.8613 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 0.6086 0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -0.0507 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -0.8272 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 -0.7311 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 0.1413 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 0.9181 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 0.8253 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 0.5157 -1.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -3.1900 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 0.3332 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -1.1805 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 2.7492 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 0.3635 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -1.5063 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -1.3394 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 0.2146 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 1.5996 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 1.4341 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 1.5166 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 11 7 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 7 1 0 17 6 1 0 18 2 1 0 19 7 1 0 20 7 1 0 21 9 1 0 22 10 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 M END > (1460) EMU_1W1S_A_1536 > (1460) -463228.7342319348 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 2.2881 -1.7237 0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -0.9655 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 0.3391 0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.9476 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.2475 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -1.1477 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -1.6299 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 1.2255 -0.7391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 2.4067 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 2.2870 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -0.7736 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 0.0911 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 0.8845 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 0.8271 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -0.0326 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 -0.8317 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -1.9953 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -1.5012 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -1.1047 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -2.5538 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 1.1010 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 3.3465 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 0.1368 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.5503 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 1.4505 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -0.0827 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -1.4991 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -2.9668 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 7 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 7 1 0 17 6 1 0 18 2 1 0 19 7 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 M END > (1461) EMU_3T4K_B_400 > (1461) -463220.79219104187 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 1.5553 2.0361 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 1.7748 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 0.6354 1.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -0.3337 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -0.2061 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 1.0697 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 0.4802 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 -1.4161 -0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -2.2203 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -1.6312 0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.0747 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -1.0696 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -1.4152 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -0.6190 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.5243 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 0.8703 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 1.4202 -0.9958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 2.6029 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.9598 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -0.3940 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -3.2523 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -2.0522 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -1.6865 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -2.3085 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 -0.8893 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 1.1476 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.7626 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 2.3457 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 11 7 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 7 1 0 17 6 1 0 18 2 1 0 19 7 1 0 20 7 1 0 21 9 1 0 22 10 1 0 23 12 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 M END > (1462) EMU_4YXS_A_401 > (1462) -463229.6725007032 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.7705 1.2221 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5761 0.4689 0.8630 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5998 0.8887 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.5736 -0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4501 -0.4023 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 -0.1226 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -0.9427 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -1.5271 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2110 -1.3805 -1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.9488 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4545 -1.2856 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 0.9077 -1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 2.5721 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.1906 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 0.7043 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 1.1015 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 1.8006 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 1.0088 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -0.8724 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 0.5120 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -1.0899 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -2.5925 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -1.3390 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.3937 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -1.1616 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.1905 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 2.6583 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 1 0 6 3 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 4 1 0 13 1 1 0 1 14 1 1 2 15 1 1 16 3 1 0 17 3 1 0 4 18 1 1 19 5 1 0 20 5 1 0 21 5 1 0 8 22 1 1 23 9 1 0 10 24 1 6 25 11 1 0 26 12 1 0 27 13 1 0 M END > (1463) EMZ_6G5Q_B_402 > (1463) -456190.5708213496 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -1.7314 0.4474 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -0.6233 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 2.3028 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 0.5224 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.1451 0.8854 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6821 -0.6199 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -0.8193 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -1.5182 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -2.0364 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -1.8501 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -1.1480 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -0.7332 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 3.4505 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 0.3598 -0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 1.4649 -0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 1.3538 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -1.6770 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 2.2070 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -0.8642 0.7948 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -1.5227 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 0.2411 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -0.5089 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.3703 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 1.1012 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 1.1267 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -0.4218 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -1.6586 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -2.5821 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -2.2511 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -1.0097 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 4.1644 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 3.0797 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 3.9276 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 1.1491 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 1 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 2 1 0 13 3 1 0 14 12 1 0 14 1 1 0 15 1 2 0 16 15 1 0 16 5 1 0 16 3 1 0 17 12 2 0 18 3 2 0 19 5 1 0 19 1 1 0 20 2 1 0 21 2 1 0 22 2 1 0 23 4 1 0 24 4 1 0 25 4 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 13 1 0 32 13 1 0 33 13 1 0 34 14 1 0 M END > (1464) EOK_6G6Y_A_403 > (1464) -764276.6414986823 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 -0.4242 1.4633 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 1.8464 -0.0734 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.1072 0.8854 -1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 3.2118 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 1.5669 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 0.3567 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -0.9379 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -1.7664 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -1.3623 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -1.6856 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -1.3041 -0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -2.1822 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -2.6576 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -1.2242 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 0.1418 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 0.4503 0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.5014 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 2.4886 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 0.5912 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 0.1775 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -0.6780 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -1.5684 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -0.2871 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -1.8828 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -1.1189 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -2.7545 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.2348 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -1.6136 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -3.0585 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -3.6254 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -2.8269 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -2.0336 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -1.3413 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 0.0975 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 0.9160 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 0.9230 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 9 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 M CHG 2 4 -1 11 1 M END > (1465) EP1_5KF8_A_405 > (1465) -730471.497397052 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 0.6898 -1.8619 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -0.7842 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.6811 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -0.3300 0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 0.4864 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 -1.6919 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -1.1941 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -3.3786 0.1708 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -2.5571 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9543 -0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -2.5667 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.2878 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.8892 0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -0.0717 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 1.0267 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 3.0842 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 1.4930 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 -0.6876 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 0.2812 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 3.4773 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 4.2411 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 0.2137 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -3.1433 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 2.1540 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.0044 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 0.7091 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 1.3900 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 2.7541 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 2.2365 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 -1.6852 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -0.5523 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 1.1607 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 0.4702 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 2.6250 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 3.8138 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 4.2797 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 4.5731 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 3.9392 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 5.0779 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -0.0679 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 2 0 5 2 1 0 6 4 1 0 6 1 2 0 7 2 2 0 8 1 1 0 9 8 2 0 9 7 1 0 10 3 1 0 11 6 1 0 12 7 1 0 14 4 1 0 15 13 2 0 15 12 1 0 16 10 1 0 17 13 1 0 18 12 2 0 19 14 1 0 20 16 1 0 21 16 1 0 22 18 1 0 22 17 2 0 23 9 1 0 24 10 1 0 25 14 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 18 1 0 31 19 1 0 32 19 1 0 33 19 1 0 34 20 1 0 35 20 1 0 36 20 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 22 1 0 M CHG 2 8 1 11 -1 M END > (1466) EPK_4Y2B_A_503 > (1466) -824365.113841041 $$$$ RDKit 3D 49 48 0 0 0 0 0 0 0 0999 V2000 1.3100 -4.1037 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -2.9895 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -1.4313 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 -0.8725 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 0.3429 2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -1.3673 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 -0.7882 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -0.8515 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 0.4113 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 1.3159 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 1.9583 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 0.8922 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.5448 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -2.4926 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -2.4650 0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -1.3206 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 0.9758 -1.5224 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 1.8087 -1.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.2369 -2.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 1.5270 1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 3.2853 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 1.2968 1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 1.0167 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -0.5667 -1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 1.6181 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -3.0459 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 1.7205 0.5827 P 0 0 0 0 0 5 0 0 0 0 0 0 1.7807 -4.9440 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -4.4357 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -3.7683 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -1.0631 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 0.3935 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 0.3457 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.1027 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 -1.4546 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 0.9528 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 0.1486 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 2.1162 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8002 0.7320 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 2.5612 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 2.6267 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -2.7699 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -2.5663 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 0.1837 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 1.3512 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 2.6696 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -0.3409 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -1.0958 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 3.5258 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 9 8 1 0 10 9 1 0 11 10 1 0 14 6 1 0 14 2 2 0 15 3 1 0 15 2 1 0 16 8 2 0 16 7 1 0 17 12 1 0 17 11 1 0 18 12 2 0 19 12 1 0 20 5 1 0 24 13 2 0 25 13 2 0 26 14 1 0 27 23 1 0 27 22 2 0 27 21 1 0 27 20 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 3 1 0 32 5 1 0 33 5 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 11 1 0 42 15 1 0 43 26 1 0 44 17 1 0 45 23 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 21 1 0 M END > (1467) EQJ_6C92_A_401 > (1467) -1060225.8057912225 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.7359 -2.4566 1.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -1.9050 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -2.4732 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -1.3382 -1.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5675 -0.5988 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -1.2354 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -0.6171 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 0.6570 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 1.2652 1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 1.3067 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 2.5715 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 0.6812 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 -0.4807 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -0.1008 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -0.7200 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 0.9489 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 1.4123 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 2.4395 -0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.8459 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -0.2145 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -0.7461 2.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -3.1153 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -3.0820 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.7527 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -2.2245 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 -1.1079 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 2.1375 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 2.9161 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 1.2115 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 1.4124 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 2.6684 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 1.2095 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -1.4980 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 2 0 12 5 1 0 13 4 1 0 14 13 1 0 15 14 2 0 15 2 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 3 1 0 23 3 1 0 4 24 1 6 25 6 1 0 26 7 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 16 1 0 31 18 1 0 32 19 1 0 33 21 1 0 M END > (1468) ERD_2NNL_F_2331 > (1468) -646889.1449454626 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 1.7609 1.8473 0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 1.3290 0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 0.0837 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -0.3584 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 0.5995 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -2.0286 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -0.9234 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 0.7657 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.0760 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5674 0.3137 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 2.1396 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 -0.7213 0.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5794 1.2852 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -0.1104 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0232 0.5042 -0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7825 2.0243 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -1.6931 -0.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -1.0092 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -1.8108 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3289 -1.1729 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -0.1676 -1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 2.4092 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.9182 -0.1288 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.0190 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -1.8202 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 1.2563 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -2.1098 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 3.1652 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.0324 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 2.3090 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 0.6576 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 0.3138 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 2.5314 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 2.3316 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 -2.2643 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 -0.8216 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 2.0745 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 10 7 2 0 10 5 1 0 11 2 2 0 11 1 1 0 12 9 1 0 13 10 1 0 13 8 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 6 2 0 17 4 1 0 18 9 1 0 18 6 1 0 18 3 1 0 19 12 1 0 20 14 1 0 21 15 1 0 21 9 1 0 22 16 1 0 23 7 1 0 23 8 1 0 24 6 1 0 25 7 1 0 26 8 1 0 9 27 1 6 28 11 1 0 12 29 1 1 30 13 1 0 14 31 1 1 15 32 1 6 33 16 1 0 34 16 1 0 35 19 1 0 36 20 1 0 37 22 1 0 M END > (1469) ERJ_6C9R_A_401 > (1469) -916661.9922599411 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 0.1962 -1.9434 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -1.3433 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.0893 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 0.3177 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.6885 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 2.0516 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 0.8237 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 1.1008 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -1.5407 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 -0.7164 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 0.3895 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 1.1680 0.3231 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0885 -2.1920 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 0.6815 -1.0075 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7070 -1.2198 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 0.1759 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8997 -0.6128 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2608 1.2898 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 0.1356 -0.5345 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9682 1.1876 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -0.3400 0.8913 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3196 -1.8579 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.4868 0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 0.0755 -0.9683 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 1.6718 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 1.0403 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 1.7015 -1.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8603 1.1476 -0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 0.4281 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -2.3605 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 3.0647 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.5723 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 0.8236 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.0792 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 1.0980 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -1.6031 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -2.4776 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -1.4882 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2413 0.4695 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 2.2440 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -3.2224 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.1215 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -1.1989 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.0002 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -1.3175 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 2.0812 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -0.6784 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 1.9058 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4367 -0.1134 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 -2.3755 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -2.0543 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 1.9740 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 1.7668 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -2.0450 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 8 7 1 0 13 2 2 0 13 1 1 0 14 12 1 0 15 9 1 0 16 10 2 0 17 11 2 0 17 10 1 0 18 11 1 0 19 14 1 0 20 18 2 0 20 16 1 0 21 19 1 0 22 21 1 0 23 9 1 0 23 7 1 0 23 5 1 0 24 15 1 0 24 8 1 0 24 16 1 0 25 6 2 0 25 4 1 0 26 12 1 0 26 6 1 0 26 3 1 0 27 14 1 0 28 19 1 0 29 21 1 0 29 12 1 0 30 22 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 11 1 0 12 40 1 1 41 13 1 0 14 42 1 6 43 15 1 0 44 15 1 0 45 17 1 0 46 18 1 0 19 47 1 6 48 20 1 0 21 49 1 1 50 22 1 0 51 22 1 0 52 27 1 0 53 28 1 0 54 30 1 0 M END > (1470) ERS_6C9V_B_401 > (1470) -882871.2236382425 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -3.0898 -1.9947 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -0.6090 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.1197 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 -0.8904 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 -0.4692 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -1.0892 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 0.2423 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 1.1702 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.2798 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -1.4534 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 0.6382 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.8356 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 1.6157 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 0.4820 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -2.1744 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.7163 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 -2.1686 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -1.8941 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -1.8994 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 2.2355 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 2.0173 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 1.5439 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 0.0009 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 0.0088 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 0.6338 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 1.6398 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 -0.0602 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 7 6 2 0 8 7 1 0 9 3 1 0 11 6 1 0 11 5 2 0 12 7 1 0 13 8 2 0 13 5 1 0 14 9 2 0 15 14 1 0 15 10 1 0 15 2 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 4 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 10 1 0 25 10 1 0 26 12 1 0 27 12 1 0 28 12 1 0 M END > (1471) ERZ_6G92_A_404 > (1471) -416101.92108345823 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -4.1212 -0.8501 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 0.3197 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 1.1369 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 0.7875 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -0.3787 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -1.1865 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -0.7670 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4541 0.2815 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -0.1597 -1.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6125 -0.5800 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7510 -1.4536 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -0.9600 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 1.0189 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 1.7019 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 0.7838 0.6811 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8876 -1.3661 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 0.6242 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 0.7313 1.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -1.4792 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 2.0498 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 1.4398 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -2.0992 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 -1.7170 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 1.2248 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 0.4549 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 -0.9863 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -1.5066 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -2.4651 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -1.6894 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -0.0190 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 1.7033 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 0.6592 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 2.6943 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 1.8226 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 1.1740 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -0.7624 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -1.7181 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -2.2378 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9263 1.4553 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 0.4022 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 9 1 0 14 13 1 0 15 14 1 0 15 10 1 0 10 16 1 6 17 2 1 0 18 15 1 0 19 1 1 0 20 3 1 0 21 4 1 0 22 6 1 0 7 23 1 6 24 8 1 0 25 8 1 0 9 26 1 6 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 15 35 1 1 36 16 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 18 1 0 M END > (1472) ESE_4PPS_B_601 > (1472) -485656.2302847063 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -2.2778 -0.8626 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 0.1570 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.5177 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -1.7919 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -0.6707 -0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4678 0.6533 0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5858 1.6407 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.7930 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -0.6828 0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9750 -0.6897 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 -0.6182 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 0.6868 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 1.7001 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 1.4545 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 2.6267 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 2.3095 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 0.9749 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1271 -0.1450 0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2784 -1.6028 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 0.9536 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 -1.5625 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -2.8926 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -1.8650 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -2.3077 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -1.5793 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -2.7493 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -1.8687 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.5237 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 2.4849 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 2.0339 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 1.0898 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 0.8967 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -0.9727 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.5160 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 0.0683 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -1.6682 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 2.7023 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 3.4789 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 2.9134 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 2.2479 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 3.1052 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 1.0124 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -0.1557 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -1.3900 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 0.1206 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -2.9867 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 -3.4542 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -3.2958 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 5 1 0 5 10 1 6 11 1 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 6 1 0 18 17 1 0 18 3 1 0 18 2 1 0 19 9 1 0 20 12 1 0 21 11 1 0 22 21 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 6 28 1 1 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 34 10 1 0 35 10 1 0 36 10 1 0 37 13 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 17 42 1 6 18 43 1 1 44 19 1 0 45 20 1 0 46 22 1 0 47 22 1 0 48 22 1 0 M END > (1473) ESM_1LHW_A_301 > (1473) -606193.3393491014 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.7550 2.7491 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 1.6460 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 1.3810 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 0.1639 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -0.0111 -0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -0.9524 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -2.2027 0.0931 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -0.7395 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 0.5186 0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 0.8544 0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6915 -0.2489 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.7243 0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1284 -1.7118 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.8277 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 0.7544 -0.5008 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 1.5020 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 -0.9282 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 0.8022 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -1.5482 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.5750 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -1.1957 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -1.9983 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -1.2374 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -3.3130 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 2.5772 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 1.2874 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 2 0 9 8 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 12 1 0 16 15 1 0 16 10 1 0 17 5 1 0 18 5 1 0 19 8 1 0 10 20 1 1 12 21 1 1 22 13 1 0 23 13 1 0 24 14 1 0 25 16 1 0 26 16 1 0 M END > (1474) ETV_2NO6_A_302 > (1474) -752664.7466515725 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.4019 -1.3564 0.9101 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 -0.3006 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 0.6869 1.3063 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 -0.6133 0.3734 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 0.1706 -1.2367 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 0.4774 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -0.5704 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 -0.3080 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -1.3997 -0.2888 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -0.0297 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.2106 0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 1.0819 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.9796 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 2.0090 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 1.7535 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -1.5512 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 0.5342 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 -1.1407 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 2.9888 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 2.5368 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 2 0 13 12 1 0 13 8 2 0 14 13 1 0 15 14 2 0 15 6 1 0 16 7 1 0 17 11 1 0 18 11 1 0 19 14 1 0 20 15 1 0 M END > (1475) EUH_6GCQ_D_302 > (1475) -949995.6181514969 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.1099 -2.2182 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -1.2490 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -1.2111 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 0.0370 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 1.1731 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 2.3542 0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 1.1735 -0.3474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -0.0263 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.0581 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 0.4536 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -0.6313 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.1536 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 0.0711 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 3.1815 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 2.4155 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 0.8227 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -0.9002 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 1.3789 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 0.6444 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.3260 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 -0.8268 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -1.5580 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 8 3 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 3 1 0 13 4 1 0 14 6 1 0 15 6 1 0 16 9 1 0 17 9 1 0 18 10 1 0 19 10 1 0 20 11 1 0 21 11 1 0 22 11 1 0 M END > (1476) EV0_3HVG_B_441 > (1476) -322063.16567192663 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.5694 -3.1775 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -1.9717 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -0.9731 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 0.3295 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 1.6176 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 2.6618 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 2.4328 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 1.1468 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.1100 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 -1.2472 0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -1.3922 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -0.5893 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 0.4939 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 1.2367 0.9293 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 0.9431 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -0.1358 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 -0.9157 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 1.8124 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 3.6694 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.2641 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 0.9642 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -1.6622 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -2.4676 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.7470 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 1.5957 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -0.3577 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -1.7586 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 10 2 1 0 11 3 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 5 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 10 1 0 23 11 1 0 24 13 1 0 25 15 1 0 26 16 1 0 27 17 1 0 M END > (1477) EVO_5CPH_A_301 > (1477) -454790.5741805949 $$$$ RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 5.2987 0.3134 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -0.5268 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -0.7296 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -1.5452 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.1291 -1.1662 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0079 0.3695 -1.3245 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4466 0.7566 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 0.0504 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 0.2824 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 1.1979 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 1.1348 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 0.1809 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -0.7366 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -0.6791 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -1.4590 0.8409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -1.0030 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.5809 0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2402 -1.1127 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -0.0670 0.8026 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5650 0.9544 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 2.3016 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 2.8208 1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.5846 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 1.2219 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 -0.2268 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -0.9868 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -2.6184 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -1.3772 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -1.5547 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.6045 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.5156 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 1.8361 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.9392 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 1.8358 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 0.1660 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -1.4714 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 -2.1753 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -2.6785 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -1.9536 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -0.6536 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 0.4493 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 2.9633 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 1 0 16 8 2 0 17 16 1 0 17 5 1 0 18 17 1 0 19 18 1 0 19 3 1 0 20 19 1 0 20 6 1 0 21 20 2 0 22 21 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 4 1 0 28 4 1 0 5 29 1 6 6 30 1 6 31 7 1 0 32 7 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 15 1 0 17 38 1 6 39 18 1 0 40 18 1 0 19 41 1 1 42 21 1 0 M CHG 2 5 1 22 -1 M END > (1478) EVS_3GZJ_D_1000 > (1478) -578157.8089577437 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.8012 0.6045 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 0.5508 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.2100 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -1.2803 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 0.0165 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -2.2210 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -1.8348 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 -0.6056 0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 0.3102 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 1.6472 0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 2.1311 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 1.2145 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 1.4253 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -0.1102 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -0.8662 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -0.9197 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 1.1015 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -0.2486 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -1.5446 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -3.2565 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -2.5732 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 3.1676 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 1.1625 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 2.4920 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -0.0748 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 -1.4185 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -1.5140 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 5 1 0 13 12 1 0 13 1 1 0 14 1 1 0 15 14 2 0 16 15 1 0 16 3 2 0 17 2 1 0 18 3 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 11 1 0 23 13 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 16 1 0 M END > (1479) EXG_6CCL_A_201 > (1479) -418380.4648464283 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 1.2297 1.8003 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 2.9928 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 3.1762 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.1003 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 0.1072 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6095 -1.3674 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -1.6381 -2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -1.6520 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -2.2849 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 2.1284 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -2.0393 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -1.2216 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 0.1242 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 0.6201 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -0.1915 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -1.5559 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 0.5861 0.9772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.8815 -0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -2.3965 1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 1.0067 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 0.3155 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -1.1763 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 3.8838 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 2.8706 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 3.1409 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 4.1425 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 0.3620 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -0.9329 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -2.6471 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 -1.5429 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.2047 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -2.7356 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -2.2418 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -1.9934 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -3.3119 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 2.0831 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -3.0856 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 -1.6583 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 0.7582 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 2.7076 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -1.9718 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 -0.2059 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.3762 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 10 4 1 0 10 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 17 1 2 0 18 14 1 0 18 1 1 0 19 16 1 0 20 4 2 0 21 5 1 0 22 8 1 0 23 2 1 0 24 2 1 0 25 3 1 0 26 3 1 0 5 27 1 6 28 7 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 18 1 0 41 19 1 0 42 21 1 0 43 22 1 0 M END > (1480) EXS_6CCN_A_201 > (1480) -658990.9839030447 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 1.3474 1.7228 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -0.3533 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -1.8702 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -3.0951 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -3.4251 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.5557 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -1.3401 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -1.0026 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 0.3585 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -0.8737 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -1.4010 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.7088 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6896 -0.7564 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 3.5407 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 2.2995 0.9891 S 0 0 0 0 0 6 0 0 0 0 0 0 3.4795 2.7641 2.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 1.1188 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.7433 -1.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4893 -1.5645 -1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -4.6178 1.7159 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.2272 -0.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 1.0007 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 2.1579 -1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 -1.2436 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 0.7366 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 1.3815 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 1.2608 0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 0.5484 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 1.0774 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -0.0667 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -0.5193 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -3.7626 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.8244 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -0.6244 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -1.4192 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -2.3495 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -1.2854 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7141 -0.9929 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 3.3880 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 4.4377 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 0.2611 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 1.6285 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 1.6324 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.2295 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 2.0467 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 10 9 2 0 11 10 1 0 12 11 2 0 15 14 1 0 15 1 2 0 16 15 2 0 17 15 1 0 18 17 1 0 18 2 1 0 19 3 1 0 19 2 1 0 20 5 1 0 21 18 1 0 21 8 1 0 22 21 1 0 22 9 1 0 23 22 2 0 24 13 1 0 24 12 1 0 25 13 1 0 26 25 2 0 27 25 1 0 28 27 1 0 28 12 1 0 29 28 2 0 29 9 1 0 30 2 1 0 31 2 1 0 32 4 1 0 33 6 1 0 34 7 1 0 35 10 1 0 36 11 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 17 1 0 42 17 1 0 18 43 1 6 44 27 1 0 45 29 1 0 M END > (1481) EY8_6GG8_A_1102 > (1481) -1135945.226886202 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 2.9187 2.3856 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 1.6531 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 1.7716 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 0.6322 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 1.7353 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 2.9884 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 3.1259 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 0.3729 -2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -0.5314 -1.3750 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -1.9130 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -2.8190 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -2.9320 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -2.1548 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -1.1629 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -0.5800 -1.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 0.0161 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -0.4522 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -2.4050 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 2.2188 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.0597 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 0.8229 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 4.3529 0.2957 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 1.6609 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -0.6183 -0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -1.8480 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -2.8592 -0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -1.2829 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -0.5302 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 0.0549 -1.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -1.2186 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -2.2982 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 0.3327 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -1.7900 1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 2.0157 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 2.2519 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 3.4508 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 0.5922 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 1.2214 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 1.3767 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 2.8144 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 3.8401 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 0.5202 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -0.0956 -3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.5402 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -3.4264 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -3.6220 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.4949 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -0.0687 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 -0.2968 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 1.1071 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -2.9377 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -1.6149 3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -3.1079 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 3.2751 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.6910 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -0.0133 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -0.4451 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -1.6152 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -2.3951 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 10 1 0 16 9 1 0 17 16 1 0 19 2 1 0 20 19 1 0 20 7 2 0 21 20 1 0 21 4 2 0 22 7 1 0 23 8 1 0 23 5 1 0 24 9 1 0 24 4 1 0 25 24 1 0 25 10 1 0 26 25 2 0 27 15 1 0 27 14 2 0 27 13 1 0 28 15 1 0 29 28 2 0 30 28 1 0 31 30 1 0 31 13 1 0 32 17 2 0 33 18 1 0 33 17 1 0 34 1 1 0 35 1 1 0 36 1 1 0 37 2 1 0 38 3 1 0 39 3 1 0 40 3 1 0 41 6 1 0 42 8 1 0 43 8 1 0 9 44 1 6 45 11 1 0 46 12 1 0 47 14 1 0 48 15 1 0 49 16 1 0 50 16 1 0 51 18 1 0 52 18 1 0 53 18 1 0 54 19 1 0 55 19 1 0 56 21 1 0 57 30 1 0 58 30 1 0 59 33 1 0 M END > (1482) EYN_6GGG_A_1102 > (1482) -986177.8701726944 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -2.7942 3.3404 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -0.3338 -3.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -0.8382 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -0.1639 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 1.1918 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 2.2591 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 0.8277 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 1.9009 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -0.4841 -2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -1.4859 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -0.2516 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 1.5330 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -1.0799 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -2.1124 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 0.2909 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 1.9203 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 1.1865 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -1.8897 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -2.2713 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.1405 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -1.6318 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 2.2445 0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2293 0.9594 0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -1.2898 -0.9886 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 1.0227 -0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -2.3727 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 0.8423 0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 0.6665 1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -2.6819 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 4.2413 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 3.0186 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 3.5704 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 0.1752 -4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 -0.7200 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 -0.8309 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 0.9191 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 2.8114 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 0.2799 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 2.1639 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -0.1115 -3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.8884 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -1.0060 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 2.4622 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -1.3179 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -1.0954 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -3.1158 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -2.0755 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 2.5289 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 0.5544 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -2.8148 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 7 5 2 0 8 6 1 0 9 2 1 0 10 3 1 0 11 4 2 0 14 13 1 0 15 13 1 0 16 6 2 0 16 5 1 0 17 8 2 0 17 7 1 0 18 14 1 0 20 9 2 0 21 20 1 0 21 19 1 0 21 10 2 0 22 16 1 0 22 1 1 0 23 12 2 0 23 4 1 0 24 20 1 0 24 18 2 0 25 22 1 0 25 15 1 0 26 19 1 0 26 18 1 0 27 17 1 0 27 12 1 0 27 11 1 0 28 15 2 0 29 19 2 0 30 1 1 0 31 1 1 0 32 1 1 0 33 2 1 0 34 3 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 8 1 0 40 9 1 0 41 10 1 0 42 11 1 0 43 12 1 0 44 13 1 0 45 13 1 0 46 14 1 0 47 14 1 0 22 48 1 1 49 25 1 0 50 26 1 0 M END > (1483) EZ2_6GHK_B_1101 > (1483) -800801.6250034216 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 -0.8733 3.6681 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 2.3957 -0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2298 1.6305 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 1.0639 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 0.1980 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4104 -0.3617 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -0.7201 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -1.2518 -1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 -1.4498 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2528 -1.9732 -0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -1.1155 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1343 -0.5811 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 -0.2405 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.0349 1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 0.9664 0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3298 1.4460 0.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1946 2.1854 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 2.9491 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7915 0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9007 3.9682 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 1.7407 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 0.6663 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.3105 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 0.0952 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 -0.8176 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -2.1667 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -2.5973 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -1.6796 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -2.1745 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -1.7681 0.3121 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -3.5115 0.8401 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.7514 2.0573 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 4.2720 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 3.4276 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 4.2618 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 0.7994 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 2.2787 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.4610 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.8686 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -0.6550 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -0.5892 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 -1.5214 -2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6257 -2.0630 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9674 -1.2758 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.0533 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 0.6493 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -0.8980 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 0.4857 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 1.8186 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.5567 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.4965 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 2.8717 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 2.5763 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 4.0108 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 4.6959 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 1.9317 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 0.4627 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 1.1474 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -0.4764 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 -2.8822 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -3.6467 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 5 1 0 16 15 1 0 16 2 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 2 1 0 19 20 1 6 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 1 1 0 34 1 1 0 35 1 1 0 36 3 1 0 37 3 1 0 38 4 1 0 39 4 1 0 5 40 1 1 41 7 1 0 42 8 1 0 43 10 1 0 44 11 1 0 45 13 1 0 46 13 1 0 47 14 1 0 48 14 1 0 15 49 1 6 16 50 1 6 51 17 1 0 52 17 1 0 53 18 1 0 54 18 1 0 55 20 1 0 56 21 1 0 57 22 1 0 58 24 1 0 59 25 1 0 60 26 1 0 61 27 1 0 M END > (1484) EZT_2P15_B_601 > (1484) -939617.2881034497 $$$$ RDKit 3D 50 55 0 0 0 0 0 0 0 0999 V2000 4.6149 -2.6227 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 -2.5749 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4701 -1.3622 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -0.2136 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 -0.2298 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -1.4563 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.9336 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.9212 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -0.3179 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.4622 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 2.3150 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.2539 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -0.0001 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 3.3495 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 4.3188 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 3.6703 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 -1.0272 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.0284 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 1.5108 2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -2.2328 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -3.2075 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -2.9792 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -1.7732 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -0.7899 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -0.5046 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 0.4991 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 0.3525 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 2.1247 -0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 -1.5964 -0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -0.4475 -1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 1.6533 0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.1963 2.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -3.5536 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 -3.4714 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4941 -1.3446 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 0.7222 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 1.8604 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -2.3856 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.4446 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 5.3749 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 4.1250 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 2.5356 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 0.8758 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 1.4210 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -2.4123 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -4.1349 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -3.7016 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7778 -0.4089 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 1.3584 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 1.0926 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 12 11 1 0 13 12 2 0 15 14 2 0 16 15 1 0 16 11 2 0 17 13 1 0 19 18 1 0 20 17 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 17 1 0 26 25 1 0 27 26 2 0 27 24 1 0 28 14 1 0 28 11 1 0 28 8 1 0 29 25 2 0 29 23 1 0 30 13 1 0 30 9 1 0 31 18 1 0 31 12 1 0 32 18 2 0 33 1 1 0 34 2 1 0 35 3 1 0 36 4 1 0 37 7 1 0 38 10 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 19 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 21 1 0 47 22 1 0 48 25 1 0 49 26 1 0 50 27 1 0 M END > (1485) EZW_6GJ4_B_503 > (1485) -863357.2955602464 $$$$ RDKit 3D 32 32 0 0 0 0 0 0 0 0999 V2000 0.7850 -1.2662 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.1234 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 1.0852 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 1.1440 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -0.0072 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -1.2187 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 0.0517 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -1.0769 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 -1.9950 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 1.2435 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 2.1820 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -0.2658 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -1.2212 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 0.7573 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 0.6350 0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -2.2045 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 2.0070 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 2.1095 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -2.1400 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -1.6419 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -0.6895 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -2.3909 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -1.4468 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 -2.8243 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 1.7684 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 0.9343 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 3.0609 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 2.4995 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 1.6776 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 1.4025 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -0.3603 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 1.1129 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 12 2 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 1 1 0 17 3 1 0 18 4 1 0 19 6 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 30 14 1 0 31 15 1 0 32 15 1 0 M END > (1486) F02_4Y3Q_A_401 > (1486) -420005.94158481056 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.6236 -1.0534 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 -0.1830 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 1.0266 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -0.9070 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -0.4286 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 0.9123 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.4898 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 2.6930 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.5027 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 0.9112 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -0.0253 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -1.3844 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -1.8069 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -0.8695 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -1.3159 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 -1.6855 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 -0.4233 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -1.6895 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -1.9173 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 1.5228 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 1.9704 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 0.2896 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.1130 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -2.8547 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 15 5 2 0 16 1 1 0 17 1 1 0 18 1 1 0 19 4 1 0 20 6 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 13 1 0 M END > (1487) F03_4AJF_A_1777 > (1487) -440352.5747817286 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 3.6525 0.2778 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 0.0997 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -0.0791 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 1.0305 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 2.1565 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 0.7197 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 1.7607 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 1.4820 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 0.1584 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -0.8793 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -0.6176 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 -1.6393 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -1.3446 -0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -3.0937 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 1.1671 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -0.5878 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 0.3901 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -0.7863 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 0.9885 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 2.7736 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 2.2850 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -0.0533 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -1.8997 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -3.3608 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -3.6757 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -3.3322 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 2 0 13 3 1 0 14 12 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 14 1 0 25 14 1 0 26 14 1 0 M END > (1488) F04_4AJD_A_1773 > (1488) -383757.4035803028 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -2.4153 -3.3605 -0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -2.5182 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -1.2456 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 -0.8721 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -0.5576 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -2.7776 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -1.5962 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.3929 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -2.2650 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 -0.1789 0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 0.0386 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 1.0251 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.5609 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 0.8362 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.8277 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 1.3906 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 1.7393 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 2.2947 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 2.5171 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 3.0023 -0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 2.1599 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 1.6031 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -1.6885 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.0111 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 0.2232 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -0.2167 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.4495 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -3.4324 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -3.3141 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -0.7819 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9339 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 0.3808 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 2.0454 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 1.2457 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -0.4678 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -0.0045 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 1.7137 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 1.6428 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 0.4221 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 1.5799 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 2.5615 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 3.4030 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 3.4997 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.3288 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 1.3223 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 12 1 0 15 10 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 19 1 0 22 21 2 0 22 16 1 0 23 4 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 17 1 0 41 18 1 0 42 20 1 0 43 20 1 0 44 21 1 0 45 22 1 0 M END > (1489) F0T_6GJP_A_201 > (1489) -636415.7628691895 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 5.6939 -0.8139 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 1.3905 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 0.7067 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 0.3212 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9144 0.0104 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 1.2559 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -1.9777 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -2.2539 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 0.2712 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 0.3832 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.4709 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 2.9208 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.9588 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.1273 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 0.5991 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 0.8642 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 0.0682 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.2981 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -2.0096 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 -1.3516 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -1.9839 -0.6278 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -0.7531 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 2.1517 -0.3818 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7008 -0.7654 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 1.7683 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -0.7077 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7978 0.5296 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 2.3117 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 -2.8336 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 -1.8242 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -2.6267 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -3.0121 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 3.1393 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 3.9564 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 -3.0661 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 -1.9012 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -1.4692 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 2 0 7 1 1 0 8 7 1 0 9 6 1 0 10 9 1 0 10 2 2 0 10 1 1 0 12 11 2 0 13 9 2 0 13 8 1 0 14 11 1 0 14 4 2 0 15 14 1 0 15 6 2 0 16 4 1 0 17 16 1 0 17 3 1 0 18 17 2 0 19 18 1 0 20 5 1 0 20 19 2 0 21 18 1 0 22 15 1 0 22 13 1 0 23 16 2 0 23 12 1 0 24 1 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 11 1 0 34 12 1 0 35 19 1 0 36 20 1 0 37 22 1 0 M END > (1490) F10_3FXW_A_1 > (1490) -649104.3489688591 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.2096 -2.1662 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -3.1436 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -3.3413 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.8539 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 0.2759 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 0.4055 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -0.6218 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 1.7091 -0.9597 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2640 2.6161 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.1549 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 0.9171 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 1.1641 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 2.0347 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 2.3323 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 2.2546 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 2.5136 1.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 1.4956 -0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 1.4431 -0.9666 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 2.6651 0.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 2.4397 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 0.2181 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -0.9897 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -2.0072 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -1.8151 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -2.5647 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -1.5839 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.3918 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -1.8948 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -2.5765 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -3.7561 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 -4.1032 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -0.4850 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 1.4737 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 2.9855 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 3.4710 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 2.0732 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 1.5508 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 0.1755 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 2.9392 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 1.4058 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 2.8668 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 2.8290 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 1.0010 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -1.1340 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -2.9478 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -0.9773 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -0.6465 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -2.1883 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -3.6543 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -2.3776 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 7 6 2 0 8 6 1 0 9 8 1 0 11 5 2 0 12 11 1 0 13 12 1 0 14 13 1 0 16 15 1 0 16 13 2 0 17 15 1 0 17 11 1 0 18 17 1 0 18 10 2 0 19 15 2 0 19 10 1 0 20 10 1 0 20 8 1 0 21 6 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 7 1 0 24 4 1 0 25 4 1 0 25 3 2 0 26 25 1 0 27 26 2 0 27 1 1 0 28 1 1 0 29 28 1 0 30 2 1 0 31 3 1 0 32 7 1 0 8 33 1 6 34 9 1 0 35 9 1 0 36 9 1 0 37 12 1 0 38 12 1 0 39 14 1 0 40 14 1 0 41 14 1 0 42 20 1 0 43 21 1 0 44 22 1 0 45 23 1 0 46 26 1 0 47 27 1 0 48 29 1 0 49 29 1 0 50 29 1 0 M END > (1491) F14_6CHO_B_201 > (1491) -824053.0773824842 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 3.5138 -0.2981 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 0.5280 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.1801 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 -0.9532 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 0.9907 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 0.1511 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -0.4693 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 1.7929 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 1.4874 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 0.2641 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 -1.0678 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -1.6052 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -1.7938 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -1.0609 0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 0.1698 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 1.2115 0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 0.6685 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.8318 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -0.7142 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.0313 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -1.0956 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -2.6123 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -1.1400 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 -2.7683 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 1.1079 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 2.1168 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 12 1 0 23 12 1 0 24 13 1 0 25 16 1 0 26 16 1 0 M END > (1492) F18_3TNW_C_299 > (1492) -472634.0753147109 $$$$ RDKit 3D 58 61 0 0 0 0 0 0 0 0999 V2000 3.7392 -0.5506 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -1.1749 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -2.5026 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 0.3602 -0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -3.0926 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 1.2032 1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -1.1744 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -1.6478 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 0.0836 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7753 0.2890 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 1.3088 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 1.6068 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.8584 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 2.7010 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 3.5528 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 4.4808 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 2.6867 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 3.5158 -1.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 1.8886 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 1.2048 0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 2.5156 -1.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 1.2387 -0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 2.1122 2.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -1.7981 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -2.8747 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -3.3354 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 -2.7177 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -3.5302 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -3.6850 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -2.3281 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -1.3702 0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -0.8523 1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 0.0091 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -0.7893 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -0.4439 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -2.8804 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -2.3464 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -1.1868 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 0.0378 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 0.6001 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -0.6437 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 1.9834 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 3.2861 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 3.9271 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 4.9821 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 5.2244 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 1.5583 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 -1.4379 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -3.3587 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -4.1703 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -4.5014 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -4.1023 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -4.3663 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -2.4158 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -1.9584 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 0.1669 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.9745 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -0.4851 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 1 2 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 13 6 2 0 14 13 1 0 15 14 1 0 16 15 1 0 18 17 1 0 18 15 2 0 19 17 1 0 19 13 1 0 20 19 1 0 20 12 2 0 21 17 2 0 21 12 1 0 22 12 1 0 22 9 1 0 23 11 3 0 24 7 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 8 1 0 27 5 1 0 28 5 1 0 28 3 1 0 29 28 1 0 30 29 1 0 31 30 1 0 31 2 1 0 31 1 1 0 32 1 1 0 33 32 1 0 34 2 1 0 35 2 1 0 36 3 1 0 37 3 1 0 38 8 1 0 9 39 1 1 40 10 1 0 41 10 1 0 42 14 1 0 43 14 1 0 44 16 1 0 45 16 1 0 46 16 1 0 47 22 1 0 48 24 1 0 49 25 1 0 50 26 1 0 51 28 1 0 52 29 1 0 53 29 1 0 54 30 1 0 55 30 1 0 56 33 1 0 57 33 1 0 58 33 1 0 M END > (1493) F1D_6CHN_B_201 > (1493) -965514.723842429 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 2.4951 -0.1535 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 0.1399 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 1.0184 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 -0.0732 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -1.7830 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -2.6475 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -3.0043 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 1.3096 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 0.4325 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 -0.7056 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -2.0388 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -0.3214 1.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 0.9593 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 1.9835 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 2.0561 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.0228 1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 -1.6564 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 1.5978 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 2.4788 -1.5406 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.7365 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.3193 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 1.2382 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -1.1522 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -2.7222 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 -1.2770 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -2.9047 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -3.5668 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -1.9765 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -3.2029 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -2.5666 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -3.9475 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 0.2001 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -0.7879 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.8285 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 1.3046 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 1.6844 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 2.9549 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -2.2847 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -2.2859 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -0.9331 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 2.8239 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 3.3956 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 9 8 2 0 9 1 1 0 10 4 2 0 11 10 1 0 11 7 1 0 11 6 1 0 11 5 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 8 1 0 16 1 1 0 17 16 1 0 18 8 1 0 18 3 2 0 19 18 1 0 20 19 1 0 20 15 2 0 21 2 1 0 22 3 1 0 23 5 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 9 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 19 1 0 42 20 1 0 M END > (1494) F1V_6CHM_A_201 > (1494) -554427.2894027139 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 2.9634 2.4427 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 1.5624 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 0.1550 1.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3574 0.1748 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -0.3604 -0.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8515 -1.0391 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.2155 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -1.1649 -1.6060 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -2.5352 -0.2786 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -0.7403 0.7620 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6821 -0.1519 0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 1.0302 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 1.5977 -0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 1.5035 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.9617 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 1.5095 -0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -0.2797 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -0.7652 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -0.9342 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 -1.4633 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 2.3967 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 1.9377 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 1.4864 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -0.5500 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 0.4798 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -1.8838 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -1.6174 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 2.3630 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -1.6786 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2259 -1.9292 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 7 1 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 18 11 1 0 19 17 1 0 20 19 3 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 6 26 6 1 0 10 27 1 1 28 14 1 0 29 18 1 0 30 20 1 0 M END > (1495) F2U_4OQL_A_404 > (1495) -697294.0839602759 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -4.9157 -1.8405 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 -0.6688 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 1.2706 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 0.3302 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 0.1801 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 1.2781 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 1.1420 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -1.0488 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -1.1773 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 -0.1340 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -0.0876 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -0.1699 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -1.3984 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -1.6125 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -2.7350 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 0.9180 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 0.8425 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -0.3825 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 2.0244 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 1.9793 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 0.7640 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 1.6159 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -0.4088 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8727 1.5419 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7452 1.7323 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 2.2457 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 1.9884 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -1.9023 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -2.1410 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -2.2243 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 2.9565 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 2.8943 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 0.7465 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 2.0104 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 2.3360 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -1.3644 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 3 1 0 10 2 1 0 11 9 1 0 11 7 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 12 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 3 1 0 22 4 1 0 23 18 1 0 23 21 2 0 24 3 1 0 25 3 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 13 1 0 31 19 1 0 32 20 1 0 33 21 1 0 34 22 1 0 35 22 1 0 36 23 1 0 M END > (1496) F33_4BUW_A_2167 > (1496) -656601.6383160689 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 5.9243 2.0904 -1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 1.1963 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -0.1345 -1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -0.9527 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -2.1354 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 1.2333 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 -0.0457 0.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3029 -0.5007 2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -0.0797 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -1.2829 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -1.3463 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 1.0612 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 1.0019 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -0.2024 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 -0.2105 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -1.3927 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -1.5363 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -2.6199 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 0.8954 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 0.8889 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 -0.2861 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 2.0908 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 2.1135 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 0.9479 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9817 -0.2437 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -0.4461 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 2.0514 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -0.3757 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 0.0897 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -1.5488 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.1809 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -2.2932 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 2.0009 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 1.8839 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -2.2304 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 2.9834 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 3.0434 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7258 0.9834 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5031 -1.1616 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 2 1 0 7 6 1 0 7 4 1 0 7 8 1 1 9 7 1 0 10 9 2 0 11 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 11 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 15 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 21 1 0 26 3 1 0 27 6 1 0 28 8 1 0 29 8 1 0 30 8 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 16 1 0 36 22 1 0 37 23 1 0 38 24 1 0 39 25 1 0 M END > (1497) F37_4BUY_B_2164 > (1497) -715316.1407204235 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.8038 0.3346 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.6002 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.6210 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -1.5716 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -0.3201 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -0.1146 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -1.1376 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -0.9109 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 1.3602 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 1.1394 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 1.7114 -0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.5562 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 0.7598 -0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8703 0.5061 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -2.5507 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -2.4537 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -2.1075 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -1.7095 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 2.3342 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.9273 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 2.5585 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 1.5951 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 1 2 0 9 1 1 0 10 9 2 0 10 6 1 0 11 2 1 0 12 3 1 0 12 2 2 0 13 5 2 0 13 2 1 0 14 1 1 0 15 3 1 0 16 4 1 0 17 7 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 11 1 0 M END > (1498) F3E_6GLS_B_201 > (1498) -345850.99849025905 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -1.5747 3.2832 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 0.2631 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 1.1303 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 2.4007 -0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 0.3582 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -0.3953 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -0.1919 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 0.1277 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -0.5219 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -1.7214 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 -2.2285 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 1.6532 0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.0076 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 1.1878 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 1.5919 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 1.9245 -1.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -1.5704 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 2.0112 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 3.4679 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 0.8570 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 1.0303 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 2.3799 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -1.5649 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -2.2788 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 -3.7282 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -3.7961 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -3.1009 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -1.6436 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 4.1563 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 -0.7966 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.9248 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 3.2338 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 1.0515 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -2.2430 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -3.1409 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 -0.6628 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 1.9050 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -1.9533 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -2.0631 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -1.7617 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -2.2420 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -4.2191 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -4.2599 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -3.3122 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -4.8383 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -3.1464 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -3.6201 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.1689 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -1.0993 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 6 5 1 0 7 5 1 0 8 6 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 5 2 0 13 9 1 0 14 13 2 0 15 14 1 0 16 15 3 0 17 11 2 0 17 6 1 0 18 12 1 0 18 1 2 0 19 1 1 0 20 18 1 0 20 7 1 0 21 20 2 0 21 2 1 0 22 21 1 0 22 19 2 0 22 4 1 0 23 7 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 28 23 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 8 1 0 34 10 1 0 35 11 1 0 36 13 1 0 37 14 1 0 38 17 1 0 39 23 1 0 40 24 1 0 41 24 1 0 42 25 1 0 43 25 1 0 44 26 1 0 45 26 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 28 1 0 M END > (1499) F3W_6GL9_A_1201 > (1499) -730223.6242226784 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7108 2.7918 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 1.6459 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 1.3643 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 0.1049 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 -0.0450 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -1.2710 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 -1.4550 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 -0.4216 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 0.7935 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 0.9854 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -0.9502 0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -0.8083 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 0.4516 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.9557 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 -1.8436 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -0.5941 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 0.5456 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 2.1628 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -2.0627 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -2.4058 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 -0.5639 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 1.5962 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 1.9325 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -2.9145 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -2.7321 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 -0.5242 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 1.5262 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 4 2 0 12 11 1 0 13 12 2 0 13 2 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 13 1 0 18 3 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 17 1 0 M END > (1500) F40_4BU3_A_2165 > (1500) -454813.790485332 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 1.1318 -0.5052 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -2.5218 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -0.9860 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 0.1778 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -0.9091 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.8165 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 2.4918 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 1.4968 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 2.3532 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.1527 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 0.0426 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.0687 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -1.8706 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.0795 0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -0.6141 -0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 0.0726 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.5468 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -1.8178 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 0.2651 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.6859 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 -2.2844 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 3.5026 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 2.3423 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 1.6453 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 1.6815 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 2.2893 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 3.2415 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 0.0402 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -2.3742 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 3 2 0 6 2 1 0 6 1 2 0 8 7 1 0 9 7 1 0 10 9 1 0 10 4 2 0 11 3 1 0 12 8 1 0 12 1 1 0 13 2 2 0 14 11 2 0 14 10 1 0 15 13 1 0 15 12 2 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 11 1 0 29 13 1 0 M END > (1501) F44_6CIW_A_201 > (1501) -385131.05444797553 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 5.6027 -0.1093 0.2892 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -1.1134 0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 -2.3259 -0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -1.2526 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -2.2120 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -1.8296 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -1.6234 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -2.8327 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -2.3032 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 1.7664 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 3.0767 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -3.1606 -0.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 2.8643 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 2.2798 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 3.3709 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 4.1436 -1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 2.0704 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.8521 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.4755 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -0.7774 0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 -1.2092 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 0.0995 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 0.4919 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -0.4816 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -3.2627 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -2.5591 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -3.5187 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 3.4780 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 3.0919 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 2.0508 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 4.2907 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 1.6790 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 1.2479 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 0.7305 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 0.8345 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 1.5332 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 1 0 9 3 2 0 9 2 1 0 12 9 1 0 12 8 2 0 14 11 2 0 14 10 1 0 15 13 2 0 15 11 1 0 16 15 1 0 17 13 1 0 17 10 2 0 18 10 1 0 19 18 1 0 19 2 1 0 20 7 2 0 20 2 1 0 21 19 2 0 21 3 1 0 22 4 1 0 23 22 2 0 24 23 1 0 24 6 2 0 24 1 1 0 25 5 1 0 26 6 1 0 27 8 1 0 28 11 1 0 29 13 1 0 30 14 1 0 31 16 1 0 32 17 1 0 33 18 1 0 34 18 1 0 35 22 1 0 36 23 1 0 M END > (1502) F47_4AP7_A_2345 > (1502) -693131.3702833423 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 -3.4872 -2.4574 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 1.7044 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 1.7625 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4073 0.5026 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -1.5528 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -1.8948 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -0.2899 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -3.1733 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -3.0289 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -1.6714 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -0.9672 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.5105 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 0.3768 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 1.0376 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 0.9664 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 1.5953 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -0.9887 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -1.8875 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -1.7181 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -0.4792 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 0.3291 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.3965 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.7673 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 3.0802 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 3.8869 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 3.0816 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.7687 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -3.5284 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 2.5605 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5295 2.6241 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 0.2527 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -4.0736 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -3.8094 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -1.5831 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 1.0080 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 0.7227 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 1.9692 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 1.1726 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 3.6597 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.8694 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 4.1484 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 4.8172 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 3.6621 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 2.8710 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 1.1749 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 1.9704 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 6 5 1 0 7 5 1 0 8 6 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 5 2 0 13 11 2 0 14 13 1 0 15 7 1 0 16 14 3 0 17 10 1 0 17 6 1 0 18 12 1 0 18 1 2 0 19 1 1 0 20 18 1 0 20 7 1 0 21 20 2 0 21 2 1 0 22 21 1 0 22 19 2 0 22 4 1 0 23 15 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 27 15 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 4 1 0 32 8 1 0 33 9 1 0 34 11 1 0 35 13 1 0 36 15 1 0 37 23 1 0 38 23 1 0 39 24 1 0 40 24 1 0 41 25 1 0 42 25 1 0 43 26 1 0 44 26 1 0 45 27 1 0 46 27 1 0 M END > (1503) F4B_6GLA_B_1201 > (1503) -728821.7970297015 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 2.5808 1.1350 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -0.9668 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -0.4076 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 -0.2955 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.3976 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -1.2965 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -0.0826 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 1.0229 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.9131 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 0.8513 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -0.4850 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 0.0233 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 0.7967 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 2.0305 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -1.9247 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -1.2066 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -0.6786 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -2.3436 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -2.1566 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 1.9645 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 1.7709 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 1.5190 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 -1.0218 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 1.1053 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 1 2 0 11 10 1 0 11 2 2 0 12 7 1 0 12 2 1 0 12 1 1 0 13 3 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 5 1 0 19 6 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 13 1 0 M END > (1504) F4K_6GMR_V_301 > (1504) -348981.1112693084 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -4.6445 2.4743 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 2.7989 0.7155 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 2.0135 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 3.9883 0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 3.9741 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 2.7372 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.2997 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 0.9626 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 0.5042 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 3.2133 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 2.7905 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 1.4421 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.0638 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 1.8411 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -0.2831 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 -0.7361 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -1.1935 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.8815 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 -1.9583 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -2.0130 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -2.9640 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -3.9956 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -4.0287 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -3.0256 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -2.9933 -0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -1.6404 -0.6907 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.3332 -2.0820 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -1.0049 0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -0.5397 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8141 1.4052 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 2.7416 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 3.0402 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 1.0176 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 4.8325 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 0.2636 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 4.2557 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 3.4831 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -1.4770 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 0.1333 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 -1.1713 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -2.2178 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -1.2749 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -2.9268 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -4.7734 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -4.8233 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 -3.8265 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -0.0217 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 0.1650 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -1.1515 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 2 0 18 9 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 26 2 0 29 26 1 0 30 1 1 0 31 1 1 0 32 1 1 0 33 3 1 0 34 5 1 0 35 8 1 0 36 10 1 0 37 11 1 0 38 16 1 0 39 16 1 0 40 16 1 0 41 17 1 0 42 20 1 0 43 21 1 0 44 22 1 0 45 23 1 0 46 25 1 0 47 29 1 0 48 29 1 0 49 29 1 0 M END > (1505) F5V_6CKR_A_201 > (1505) -1039217.9065036357 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.5152 0.3868 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 1.6851 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 2.0580 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 1.1343 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -0.1483 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -0.5395 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 0.0567 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -1.0989 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 -1.0207 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 0.1887 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 1.2689 0.3700 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -1.9544 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -2.8289 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.4034 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 3.0668 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 1.4124 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 -0.8644 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -1.9703 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -1.8334 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 0.5213 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 -2.0005 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -2.3230 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -2.7783 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 6 1 0 13 12 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 5 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 12 1 0 22 12 1 0 23 13 1 0 M END > (1506) F69_3P10_A_170 > (1506) -564136.927961613 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 -1.8166 -0.8181 0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -1.0385 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -5.1856 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.4987 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5485 2.6762 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 2.2026 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 1.1884 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 1.0674 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 0.5524 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 -0.4014 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -0.8365 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 -0.3186 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 1.5434 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 1.7524 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -1.4010 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -1.7092 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -3.0972 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -4.0370 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 -4.9144 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -3.6789 -0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 -0.2878 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 1.1175 -0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2231 1.5632 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 1.1181 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 0.5414 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 2.0325 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 3.2109 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 2.0481 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.3633 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 1.8573 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.6407 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -0.6895 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -2.1064 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -6.0655 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 0.9467 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 3.1597 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 3.4054 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 1.8228 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 0.8976 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -0.8043 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 -1.5844 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 -0.6725 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 1.4356 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 1.4683 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8429 2.8362 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 1.4366 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -3.9461 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 -5.6388 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -0.7414 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -0.4212 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 1.1849 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 2.6543 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1847 1.4121 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 0.0289 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 0.5125 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 0.8910 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.3284 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 1.0835 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 1.9775 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 1 0 6 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 7 2 0 16 15 2 0 16 1 1 0 17 16 1 0 18 17 2 0 18 3 1 0 19 3 1 0 20 19 2 0 20 17 1 0 21 2 1 0 22 21 1 0 23 22 1 0 24 14 1 0 24 23 1 0 25 4 1 0 25 1 1 0 26 22 1 0 26 4 1 0 27 26 2 0 28 13 1 0 28 6 2 0 29 7 1 0 30 29 2 0 30 6 1 0 31 12 2 0 31 7 1 0 31 8 1 0 32 2 1 0 33 2 1 0 34 3 1 0 4 35 1 6 36 5 1 0 37 5 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 11 1 0 42 12 1 0 43 13 1 0 44 14 1 0 45 14 1 0 46 14 1 0 47 18 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 23 1 0 52 23 1 0 53 24 1 0 54 24 1 0 55 25 1 0 56 25 1 0 57 28 1 0 58 29 1 0 59 30 1 0 M END > (1507) F6E_6GOM_A_204 > (1507) -840835.6441124594 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -7.2931 0.4610 1.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 0.3996 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2718 0.3258 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 0.4924 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -0.6048 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -1.6825 -0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -0.3182 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.3532 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.1342 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 0.9375 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 1.1550 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 0.1254 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.3415 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.7930 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -0.7395 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -1.9359 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 -1.9393 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 -0.7601 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 0.4209 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 0.4500 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 1.7089 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 2.7804 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 1.5415 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 1.1315 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 -0.6543 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.3212 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -1.9341 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 1.7341 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 2.1235 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.8396 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -2.8654 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -0.7762 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 1.3528 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 2.4196 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 12 9 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 21 1 0 23 13 2 0 24 3 1 0 25 3 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 19 1 0 34 23 1 0 M END > (1508) F70_4L33_A_1204 > (1508) -658204.8859623007 $$$$ RDKit 3D 53 54 0 0 0 0 0 0 0 0999 V2000 -2.7990 -0.3731 -0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3752 -0.3498 -0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -1.3588 0.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8315 -1.0472 -0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -2.6971 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 -1.0734 0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7468 -1.8199 1.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 0.4083 0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7205 0.6751 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 1.2237 -0.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1784 0.9598 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 2.7338 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 3.1450 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -1.3536 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -2.4915 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 0.1577 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 1.1511 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 0.1476 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 1.0924 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 1.1438 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 0.2659 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -0.6604 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -0.7278 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 0.2850 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -1.0840 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 0.5692 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7683 1.3563 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -0.6786 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.5624 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 -1.2042 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -1.8472 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -2.8444 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -1.3516 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -2.7255 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 0.6781 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1817 -0.0266 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.9414 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 3.2669 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 2.9886 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 2.5539 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.7828 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 1.8861 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 -1.3472 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -1.4429 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8066 -1.0830 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3215 -1.3032 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -1.8803 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 -0.2029 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 1.5240 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 0.6113 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 2.3516 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4312 1.1881 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8555 1.3191 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 4 1 0 14 2 1 0 15 14 2 0 16 4 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 21 1 0 25 24 1 0 26 24 1 0 27 24 1 0 1 28 1 6 29 2 1 0 3 30 1 1 31 4 1 0 32 5 1 0 6 33 1 6 34 7 1 0 8 35 1 1 36 9 1 0 10 37 1 6 38 12 1 0 39 12 1 0 40 13 1 0 41 19 1 0 42 20 1 0 43 22 1 0 44 23 1 0 45 25 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 26 1 0 50 26 1 0 51 27 1 0 52 27 1 0 53 27 1 0 M END > (1509) F85_3ZCR_A_998 > (1509) -839985.2269763795 $$$$ RDKit 3D 53 55 0 0 0 0 0 0 0 0999 V2000 0.6547 -2.5482 0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.9912 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -0.0748 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 0.6204 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 1.3170 -1.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6876 -1.3772 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -2.5716 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -3.5415 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 2.1883 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 3.3202 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 2.8679 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 0.7710 -2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 -1.3142 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 -1.8744 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -1.2234 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 -0.0137 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 0.5125 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.1139 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -0.3890 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -1.6040 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -2.2313 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.5715 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 1.1359 -0.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 1.0852 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 4.0441 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 2.3146 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -1.9830 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 1.6737 -1.5020 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -1.7684 0.7152 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 0.6202 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 2.3853 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 -0.7465 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -1.6474 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 -4.3989 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 2.5917 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 1.7442 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 4.0715 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 3.7924 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 2.0784 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -0.2953 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 1.2793 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.9291 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -2.8070 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.3223 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -3.0135 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 4.4323 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 4.8471 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.7360 3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 1.3829 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 2.1178 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 3.0311 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -2.9039 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 0.1037 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 1 0 7 6 1 0 8 7 3 0 10 9 1 0 11 10 1 0 12 5 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 3 2 0 20 19 1 0 20 1 2 0 21 2 2 0 21 1 1 0 22 6 1 0 22 4 1 0 22 2 1 0 23 9 1 0 23 5 1 0 23 3 1 0 24 4 2 0 25 11 1 0 26 11 1 0 27 20 1 0 27 13 1 0 28 17 1 0 29 15 1 0 30 16 1 0 5 31 1 6 32 6 1 0 33 6 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 14 1 0 44 18 1 0 45 21 1 0 46 25 1 0 47 25 1 0 48 25 1 0 49 26 1 0 50 26 1 0 51 26 1 0 52 27 1 0 53 30 1 0 M END > (1510) F87_6CNX_A_401 > (1510) -902945.8262104884 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.7741 0.2832 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 1.5176 0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 2.1613 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.1786 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 0.1432 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -0.3782 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -1.6026 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -2.1682 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -1.5325 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -2.1727 0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.4913 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -0.3819 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -0.2950 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -0.1556 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 0.8817 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 1.6718 -1.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 1.4562 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 0.4529 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 2.5536 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 2.9876 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1595 1.6661 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 0.7636 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 -2.0958 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -3.1208 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -2.9031 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -2.2400 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -1.0799 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 0.2599 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -0.7619 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 1.0897 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 2.1242 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 0.3198 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 9 2 0 13 1 1 0 14 12 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 12 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 7 1 0 24 8 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 18 1 0 M END > (1511) F91_4Y45_A_405 > (1511) -503515.11375850113 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -2.5598 1.0646 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 0.6529 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 1.3574 -1.6110 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.4575 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -1.1472 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 -2.2328 1.2946 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -0.7774 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 0.3434 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 0.8345 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 0.1666 0.8964 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0944 -1.0729 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 1.1891 1.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2732 2.4177 1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.3861 -0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3882 2.3903 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 0.0808 -0.7421 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2775 -0.1074 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -1.1161 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -2.3991 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -2.8857 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 1.9331 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -0.7676 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -1.3715 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -0.0751 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -1.9642 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 0.8139 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 2.6553 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.6624 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 3.0375 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 0.1566 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 0.7675 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -2.2224 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -3.1809 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -2.1322 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 11 2 0 19 18 1 0 20 19 1 0 21 1 1 0 22 4 1 0 23 7 1 0 10 24 1 1 25 11 1 0 12 26 1 1 27 13 1 0 14 28 1 6 29 15 1 0 16 30 1 6 31 17 1 0 32 19 1 0 33 19 1 0 34 20 1 0 M END > (1512) F9W_6GTA_A_606 > (1512) -677903.4918649654 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -3.1006 0.0005 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 1.2041 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 1.2053 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -0.0004 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -1.2057 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 -1.2036 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.0006 -0.1078 S 0 0 0 0 0 6 0 0 0 0 0 0 1.8953 1.2353 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -1.2423 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.0082 1.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 0.0008 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 2.1376 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 2.1191 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -2.1199 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -2.1368 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 0.8399 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -0.8232 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 7 2 0 10 7 1 0 11 1 1 0 12 2 1 0 13 3 1 0 14 5 1 0 15 6 1 0 16 10 1 0 17 10 1 0 M END > (1513) FB2_4JSZ_A_302 > (1513) -524970.5146579581 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -2.6605 -2.2427 -0.1114 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 -1.2511 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -1.6491 1.5759 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -1.2677 1.5704 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 0.0815 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 0.4839 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 1.7408 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 2.1714 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 2.5539 -0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 2.1489 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 0.9164 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 0.5655 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.6062 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 1.4327 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 1.0835 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 1.8535 1.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 3.2966 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 3.9035 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 3.4996 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 2.0913 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 1.4480 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -0.0673 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -0.9090 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -2.0457 -1.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -3.2850 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -4.0556 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -4.3110 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -3.1114 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -2.3205 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -0.1425 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 3.1318 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7137 1.7112 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 2.8460 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -1.2449 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 2.3224 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 3.6388 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 3.6193 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 4.9934 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 3.5887 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 1.8746 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 1.7059 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 0.3628 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 1.7900 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 -3.8799 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -3.1022 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -5.0298 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.4662 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -3.4053 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -2.4873 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -1.3759 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -2.9159 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 15 1 0 23 22 2 0 23 13 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 29 24 1 0 30 6 1 0 31 8 1 0 32 8 1 0 33 10 1 0 34 13 1 0 35 14 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 20 1 0 41 20 1 0 42 21 1 0 43 21 1 0 44 25 1 0 45 25 1 0 46 26 1 0 47 26 1 0 48 28 1 0 49 28 1 0 50 29 1 0 51 29 1 0 M END > (1514) FB7_5M7G_B_501 > (1514) -917423.8167205935 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -3.5417 -0.2111 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 1.4701 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 1.1179 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 2.2297 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.2370 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 3.4699 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.5218 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.8743 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 0.5944 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 0.1990 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 -0.5478 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -1.8950 0.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 3.6325 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -0.5601 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 2.7477 -0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -3.8477 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 -2.3857 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -0.8912 0.1067 S 0 0 0 0 0 6 0 0 0 0 0 0 4.3417 -2.2537 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -0.4919 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 2.3082 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 1.2838 0.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -1.4073 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.5122 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -2.5158 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -1.8254 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 1.7745 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 2.1144 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -1.2349 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 4.3787 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 0.2727 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 0.4965 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -0.7778 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -1.1810 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 0.0737 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 3.7111 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -4.3248 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -4.1024 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -4.2305 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 3.3022 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -0.5192 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -2.3347 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.3974 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -3.5395 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -1.0858 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.7985 -2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -2.8094 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 2 0 6 4 1 0 9 8 1 0 9 5 2 0 10 5 1 0 10 2 2 0 13 7 1 0 13 6 2 0 14 12 1 0 14 1 2 0 15 8 1 0 15 7 1 0 17 16 1 0 17 12 2 0 18 10 1 0 18 11 1 0 19 18 2 0 20 18 2 0 21 8 2 0 21 2 1 0 22 7 2 0 22 3 1 0 23 17 1 0 23 1 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 2 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 9 1 0 32 11 1 0 33 11 1 0 34 11 1 0 35 14 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 16 1 0 40 21 1 0 41 24 1 0 42 25 1 0 43 25 1 0 44 25 1 0 45 26 1 0 46 26 1 0 47 26 1 0 M END > (1515) FB8_6GUH_A_301 > (1515) -954951.8023654177 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -4.0675 1.0670 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.1499 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 0.4433 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -0.9074 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 1.0631 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.1763 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.7963 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -0.5620 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.3795 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 2.1192 -0.3962 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5676 -1.2628 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -1.5862 -0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -2.1070 -1.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 0.3998 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 0.0563 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -1.6054 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.9472 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 2.3723 0.7396 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 1.0356 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 -1.6265 0.0286 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -0.2194 -0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 1.6227 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -1.3789 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -0.7335 2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 2.5790 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 2.6123 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 1.3879 -0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 -2.8942 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -2.6795 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 0.9982 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -2.5858 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 2.9510 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -1.8705 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -0.7512 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -2.5490 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 -2.6501 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1834 0.4121 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -2.0777 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 -0.6092 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 -1.4721 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 0.0665 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -0.3082 3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 2.0885 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 3.4053 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 2.9667 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 1.8070 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 3.4429 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 2.9446 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 8 7 2 0 9 8 1 0 10 5 1 0 11 2 1 0 12 6 1 0 12 4 1 0 13 7 1 0 13 6 2 0 14 1 1 0 15 9 2 0 15 6 1 0 16 4 2 0 17 16 1 0 17 14 2 0 18 1 1 0 19 14 1 0 20 17 1 0 21 11 1 0 21 8 1 0 21 5 1 0 22 10 1 0 22 9 1 0 23 2 1 0 24 23 1 0 25 22 1 0 26 10 1 0 27 5 2 0 28 2 1 0 29 2 1 0 30 3 1 0 31 7 1 0 10 32 1 1 33 11 1 0 34 11 1 0 35 12 1 0 36 16 1 0 37 19 1 0 38 23 1 0 39 23 1 0 40 24 1 0 41 24 1 0 42 24 1 0 43 25 1 0 44 25 1 0 45 25 1 0 46 26 1 0 47 26 1 0 48 26 1 0 M END > (1516) FBY_6CSW_D_401 > (1516) -830444.1899570894 $$$$ RDKit 3D 53 55 0 0 0 0 0 0 0 0999 V2000 -0.6530 2.5485 -0.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 0.9919 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 0.0755 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -0.6191 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -1.3141 1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6854 1.3772 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 2.5727 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 3.5436 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -2.1881 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -3.3202 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -2.8686 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -0.7647 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.3138 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 0.1105 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -0.5167 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 0.0115 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 1.2241 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.8761 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 0.3893 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 1.6042 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 2.2317 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 0.5721 -0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.1345 0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.0842 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -2.3160 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -4.0450 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.9834 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 1.7712 -0.7106 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 -1.6810 1.4910 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -0.6235 0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -2.3823 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 1.6461 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.7466 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 4.4016 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -1.7453 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -2.5907 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -3.7918 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -4.0720 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -2.0789 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -1.2720 3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 0.3015 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -0.9209 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -0.3273 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 2.8111 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 3.0139 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -1.3847 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -3.0330 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -2.1188 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -3.7375 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -4.8486 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -4.4320 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 2.9049 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 -0.1054 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 4 1 0 7 6 1 0 8 7 3 0 10 9 1 0 11 10 1 0 12 5 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 3 2 0 20 19 1 0 20 1 2 0 21 2 2 0 21 1 1 0 22 6 1 0 22 4 1 0 22 2 1 0 23 9 1 0 23 5 1 0 23 3 1 0 24 4 2 0 25 11 1 0 26 11 1 0 27 20 1 0 27 13 1 0 28 17 1 0 29 15 1 0 30 16 1 0 5 31 1 1 32 6 1 0 33 6 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 14 1 0 44 18 1 0 45 21 1 0 46 25 1 0 47 25 1 0 48 25 1 0 49 26 1 0 50 26 1 0 51 26 1 0 52 27 1 0 53 30 1 0 M END > (1517) FCS_6CNX_C_401 > (1517) -902946.2196587807 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -5.7902 -1.2316 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 -2.4876 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -2.5942 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 1.0516 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -1.2002 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -2.3193 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 3.0088 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 2.7523 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.4623 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 0.4774 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 0.7437 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 2.0325 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -0.3548 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -0.1460 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -3.3328 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -3.2171 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -2.1020 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -1.1016 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 4.2562 -0.5823 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -0.0053 -1.5195 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -1.5667 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 1.7189 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 1.2277 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 0.1917 2.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.3947 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 0.8426 -1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 0.1241 -0.3913 S 0 0 0 0 0 6 0 0 0 0 0 0 -6.8603 -1.1002 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 -3.3583 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -3.5512 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -2.3679 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 3.5466 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -0.5139 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 2.2826 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 0.8402 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -4.2047 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -3.9969 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -1.9837 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.1953 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 0.7972 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 2 0 8 7 2 0 9 8 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 11 1 0 14 1 1 0 14 13 2 0 15 6 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 5 1 0 19 7 1 0 20 18 1 0 21 13 1 0 21 3 2 0 22 4 1 0 23 22 1 0 24 4 2 0 27 26 2 0 27 25 2 0 27 23 1 0 27 5 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 6 1 0 32 8 1 0 33 10 1 0 34 12 1 0 35 14 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 22 1 0 40 23 1 0 M END > (1518) FCV_6CT2_A_801 > (1518) -1055759.2277392894 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.0622 -1.8414 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 -1.9729 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -0.8172 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 0.4434 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.5555 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -0.6007 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -0.5120 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 0.2055 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 0.2416 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 0.9368 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 0.2325 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.1964 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 1.4824 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 0.6580 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.0556 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.6578 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -2.7354 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -2.9470 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 1.5312 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -1.5307 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 1.2266 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -0.3096 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 0.7641 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -0.7794 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 1.9759 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 0.9405 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 0.7484 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5029 -0.7888 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -0.3254 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2051 1.2171 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 2.1284 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 2.1262 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -1.4177 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 4 1 0 14 13 1 0 15 14 2 0 16 14 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 16 1 0 M END > (1519) FCW_5ALD_A_1551 > (1519) -423075.9404073161 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.1117 -1.6703 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -0.8030 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8386 -0.8639 0.5705 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3041 -2.1893 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -0.0722 -0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8211 -0.1964 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 1.4125 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8012 1.9708 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 1.5783 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.6065 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 0.7815 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 0.0137 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -1.5483 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 -1.1709 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -0.4169 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -2.6673 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -0.4557 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -1.0877 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 1.9435 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 1.6204 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 2.5748 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 0.3974 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 1.8402 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 0.3958 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 2 0 10 2 1 0 11 10 1 0 12 11 1 0 13 1 1 0 2 14 1 1 3 15 1 1 16 4 1 0 5 17 1 6 18 6 1 0 7 19 1 6 20 8 1 0 21 9 1 0 22 11 1 0 23 11 1 0 24 12 1 0 M END > (1520) FDK_6GVD_A_606 > (1520) -408190.53131799836 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.8677 -1.7133 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -1.0512 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.2309 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -1.8444 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -1.3972 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -2.2009 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 0.0376 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 0.7565 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 2.4578 0.1781 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 2.1974 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.8863 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 0.4377 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -0.5964 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -1.0061 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 -0.3704 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -0.7665 -0.0193 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.6647 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 1.0664 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -2.4244 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 -0.9580 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 -2.2520 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -2.8454 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 3.0442 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -1.0807 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -1.8082 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 1.1372 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.8641 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 4 1 0 23 10 1 0 24 13 1 0 25 14 1 0 26 17 1 0 27 18 1 0 M END > (1521) FFN_6GXG_B_201 > (1521) -743101.8229303842 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.5973 0.4460 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 1.3813 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 0.8416 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -0.1026 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 0.3908 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -0.6068 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -0.2351 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 0.1005 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -1.4621 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -1.8566 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.9207 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 1.5592 -0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 1.0801 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 2.3216 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 1.8892 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -1.1015 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 0.6271 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 0.3182 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -0.7373 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 0.9722 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -2.1894 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -2.9080 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 -1.2401 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 4 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 5 2 0 13 2 1 0 14 2 1 0 15 3 1 0 16 7 1 0 17 7 1 0 18 8 1 0 19 8 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 11 1 0 M END > (1522) FG7_3QIH_A_100 > (1522) -348383.82059166103 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -2.3193 -0.3055 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 0.2949 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 1.7208 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 2.6694 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.7935 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 0.8410 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -2.1145 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 2.7132 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 0.2259 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 1.3626 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 1.9560 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2697 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 1.4240 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -1.4515 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -1.5542 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -2.7897 -2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -3.8906 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -3.7844 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -2.5504 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 0.8006 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.7514 2.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -0.8028 1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 3.6644 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2058 1.8533 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -1.1949 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 1.7007 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 3.3893 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 1.8214 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.1346 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -0.2310 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 2.8347 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 1.8822 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 -0.7020 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -2.8974 -3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -4.8370 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -4.6235 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 3.5883 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 2.6283 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 6 5 1 0 8 5 2 0 8 4 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 2 1 0 13 11 2 0 13 2 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 19 7 1 0 20 12 1 0 20 6 2 0 20 3 1 0 21 7 2 0 22 12 1 0 22 7 1 0 23 8 1 0 24 10 1 0 25 1 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 9 1 0 31 11 1 0 32 13 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 23 1 0 38 24 1 0 M END > (1523) FGT_6GKO_A_502 > (1523) -672837.5827048745 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.8876 -1.4804 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7429 -0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4753 -1.4836 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3112 -1.8512 1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -0.5874 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8680 -0.1729 -1.4845 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 0.6497 0.7153 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2157 1.3100 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.7050 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 1.4313 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 0.9093 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 1.5402 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -0.8851 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -0.7605 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.3806 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -2.1416 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -1.1351 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 0.3143 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 2.3551 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 1.2974 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 2.5030 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 1.0713 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 1.7439 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 7 1 0 13 1 1 0 2 14 1 6 3 15 1 6 16 4 1 0 5 17 1 1 7 18 1 1 19 8 1 0 20 10 1 0 21 10 1 0 22 11 1 0 23 12 1 0 M END > (1524) FH2_6GX8_A_604 > (1524) -423265.5204589503 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.7366 0.7247 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 1.4406 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 0.9957 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -0.0979 0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5100 0.3739 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 1.6123 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 2.0914 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 3.2895 -1.1480 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 1.3785 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.1397 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.3751 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -1.6287 1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -2.2829 0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2439 -2.7318 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -3.1564 -1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -2.7160 -1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -1.4151 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -0.1330 -0.7725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 1.3618 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.8967 -1.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 2.1517 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 2.2021 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 1.7891 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -0.4515 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -3.1871 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -3.4629 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -3.1172 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -1.9593 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -1.1800 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 -0.9070 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 13 1 0 17 4 1 0 4 18 1 6 18 1 1 0 19 3 2 0 20 1 2 0 21 2 1 0 22 6 1 0 23 9 1 0 24 10 1 0 13 25 1 1 26 15 1 0 27 15 1 0 28 17 1 0 29 17 1 0 30 18 1 0 M END > (1525) FID_2PD9_A_600 > (1525) -645758.3553583538 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 2.7324 0.7385 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 1.4552 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 1.0056 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -0.0928 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5126 0.3715 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 1.6090 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 2.0816 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 3.2790 1.1481 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 1.3628 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 0.1248 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 -0.3835 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 -1.6367 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -2.2840 -0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2268 -2.7347 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -3.1654 1.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -2.7154 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -1.4089 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -0.1250 0.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 1.3714 -2.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 0.9140 1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 2.1704 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 2.2033 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 1.7684 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -0.4709 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -3.1875 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -3.4746 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -3.1297 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -1.9481 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -1.1727 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -0.9004 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 13 1 0 17 4 1 0 4 18 1 1 18 1 1 0 19 3 2 0 20 1 2 0 21 2 1 0 22 6 1 0 23 9 1 0 24 10 1 0 13 25 1 6 26 15 1 0 27 15 1 0 28 17 1 0 29 17 1 0 30 18 1 0 M END > (1526) FID_2PDY_A_600 > (1526) -645758.2587896038 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.7346 0.7308 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 1.4470 0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 1.0000 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -0.0956 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5112 0.3730 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.6111 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 2.0873 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 3.2851 -1.1478 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 1.3715 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.1331 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -0.3788 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -1.6322 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -2.2834 0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2363 -2.7333 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -3.1609 -1.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.7159 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -1.4124 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -0.1294 -0.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 1.3660 2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 0.9044 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 2.1598 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 2.2030 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 1.7799 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -0.4602 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -3.1872 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -3.4689 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -3.1231 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -1.9544 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -1.1768 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -0.9041 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 13 1 0 17 4 1 0 4 18 1 6 18 1 1 0 19 3 2 0 20 1 2 0 21 2 1 0 22 6 1 0 23 9 1 0 24 10 1 0 13 25 1 1 26 15 1 0 27 15 1 0 28 17 1 0 29 17 1 0 30 18 1 0 M END > (1527) FID_3H4G_A_2401 > (1527) -645757.8018997589 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 2.7350 -0.7309 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -1.4471 0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -1.0001 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 0.0959 0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5111 -0.3726 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.6105 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -2.0871 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -3.2848 -1.1487 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -1.3722 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -0.1338 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 0.3787 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 1.6322 1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 2.2835 0.8545 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2364 2.7331 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 3.1609 -1.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 2.7158 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 1.4126 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 0.1297 -0.7718 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -1.3660 2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -0.9048 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 -2.1601 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -2.2019 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 -1.7811 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.4590 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 3.1874 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 3.4684 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 3.1229 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.9546 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 1.1768 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 0.9040 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 13 1 0 17 4 1 0 4 18 1 6 18 1 1 0 19 3 2 0 20 1 2 0 21 2 1 0 22 6 1 0 23 9 1 0 24 10 1 0 13 25 1 1 26 15 1 0 27 15 1 0 28 17 1 0 29 17 1 0 30 18 1 0 M END > (1528) FID_4GAB_A_402 > (1528) -645758.6191832577 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.8893 4.1274 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 0.0010 -1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 2.0451 0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 2.9396 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 2.1871 -0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 0.5448 -0.4614 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -2.1623 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -1.4542 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 -0.0588 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 0.6124 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -0.1137 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -1.4983 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -2.2001 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 0.8565 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -2.5913 -0.9893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -0.9559 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -1.6407 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.6761 0.5276 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2250 -0.1327 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -1.5692 1.0252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1292 2.3074 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 2.6092 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -3.2394 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 1.6902 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -2.0369 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -2.9891 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -2.6100 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.3035 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.1132 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 -2.1808 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 4 1 2 0 5 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 12 7 1 0 13 8 1 0 14 5 1 0 14 2 2 0 17 16 2 0 17 15 1 0 18 14 1 0 18 9 1 0 18 3 1 1 19 18 1 0 20 19 1 0 20 17 1 0 20 13 1 0 21 3 1 0 22 5 1 0 23 7 1 0 24 10 1 0 25 12 1 0 26 15 1 0 27 15 1 0 28 19 1 0 29 19 1 0 20 30 1 1 M END > (1529) FIS_1X98_A_1320 > (1529) -645757.5883115705 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.4632 1.0245 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 2.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.4292 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -0.5820 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.3206 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -1.4293 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 1.3025 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 2.8137 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 0.0969 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 0.9905 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 0.3903 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -1.2948 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 -1.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -2.2885 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -2.2888 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -1.6091 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 -0.9636 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 2.2588 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 2.4910 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -1.8682 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -1.8686 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -1.3941 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.8022 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -3.0360 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -1.6703 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -2.8028 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -1.6707 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -3.0361 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 1 1 0 9 3 1 0 10 4 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 14 10 1 0 15 13 2 0 16 7 1 0 17 7 1 0 18 2 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 14 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 16 1 0 28 16 1 0 29 17 1 0 30 17 1 0 31 17 1 0 M END > (1530) FJ3_4LWF_A_301 > (1530) -502874.930188635 $$$$ RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 -0.6623 -2.2782 0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0755 -1.0298 1.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6127 0.1879 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6883 1.4097 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 1.4633 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3714 0.2591 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -1.0345 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7909 -2.1918 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1725 -1.3871 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -0.1082 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 0.5193 0.9896 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4346 2.6231 -0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4721 1.9636 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.5347 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 1.6960 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 -0.0600 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -2.7012 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -3.4227 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -1.4128 -2.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 0.2799 -1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -0.3506 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -0.3177 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 0.0806 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 3.7853 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 1.6293 -1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -3.1069 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -0.7078 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -0.0700 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 1.4632 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 2.3112 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -0.9125 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -2.0340 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -1.7503 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -2.1716 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 0.5591 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.2966 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 1.5997 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 2.9487 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 2.0218 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 2.4415 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 1.0495 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 2.7283 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 1.5241 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 0.2629 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -1.1499 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -3.5962 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -2.9404 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -1.9400 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -3.2256 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -1.3590 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -1.3872 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -0.6151 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -1.0062 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 0.6793 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 0.1316 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 1.0613 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -0.6282 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 3.5830 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 2.2908 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 1.7018 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2617 1.9512 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 9 1 0 11 10 1 0 11 3 1 0 12 5 1 0 13 12 1 0 14 13 1 0 14 6 2 0 5 15 1 6 16 11 1 0 17 1 1 0 18 8 1 0 19 7 1 0 20 16 1 0 21 14 1 0 22 21 1 0 23 21 1 0 24 12 1 0 25 20 1 0 1 26 1 1 2 27 1 1 3 28 1 6 29 4 1 0 30 4 1 0 7 31 1 6 8 32 1 1 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 11 37 1 1 12 38 1 6 39 13 1 0 40 13 1 0 41 15 1 0 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 17 1 0 49 18 1 0 50 19 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 22 1 0 55 23 1 0 56 23 1 0 57 23 1 0 58 24 1 0 59 25 1 0 60 25 1 0 61 25 1 0 M END > (1531) FJA_3SMO_A_232 > (1531) -705043.1399767636 $$$$ RDKit 3D 60 65 0 0 0 0 0 0 0 0999 V2000 0.6354 -2.4219 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 -1.8489 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 2.0608 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 4.1880 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 1.2011 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3966 -1.1659 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5764 -0.1296 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 2.2620 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 1.3888 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.1430 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 0.1703 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 1.5670 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 2.2287 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -1.0178 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -0.9680 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -1.3377 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -3.2235 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -2.9374 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 1.4950 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 3.4387 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 3.6165 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 4.4243 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 4.0744 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -4.2904 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -4.5964 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 0.0223 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 -2.3075 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5893 -0.0873 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -0.4005 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 0.7638 -1.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.5381 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -0.8829 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -0.0446 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.4758 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.6992 2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -2.5505 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -2.1456 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -2.6263 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -1.6233 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 5.2446 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9301 0.7244 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7495 -1.0828 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -1.8354 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.7207 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -3.5818 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 0.4421 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 3.9047 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 3.4473 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -5.4511 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -4.8705 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -3.7603 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 0.9840 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9519 0.7969 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7710 -1.0118 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 -1.0087 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 2.4615 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 0.1772 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -2.0182 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -3.5191 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 -2.7768 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 12 1 0 14 11 1 0 14 2 2 0 15 10 1 0 15 6 1 0 16 14 1 0 16 1 2 0 17 1 1 0 18 17 2 0 18 2 1 0 19 13 1 0 19 3 2 0 20 4 2 0 20 3 1 0 21 13 2 0 21 4 1 0 22 21 1 0 23 20 1 0 24 17 1 0 25 24 1 0 26 7 1 0 26 6 1 0 27 6 2 0 28 26 1 0 28 7 1 0 30 29 2 0 31 30 1 0 31 5 2 0 32 29 1 0 33 32 2 0 33 5 1 0 34 33 1 0 35 34 2 0 36 35 1 0 37 36 2 0 37 32 1 0 38 1 1 0 39 2 1 0 40 4 1 0 41 7 1 0 42 7 1 0 43 15 1 0 44 16 1 0 45 18 1 0 46 19 1 0 47 22 1 0 48 23 1 0 49 25 1 0 50 25 1 0 51 25 1 0 52 26 1 0 53 28 1 0 54 28 1 0 55 29 1 0 56 31 1 0 57 34 1 0 58 35 1 0 59 36 1 0 60 37 1 0 M END > (1532) FJS_5CF0_A_301 > (1532) -1041937.5050583894 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 0.1056 -2.5085 1.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.2534 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -0.4582 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9979 0.9204 1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -0.9306 0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9625 -2.2850 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -0.0625 -1.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4805 -0.4144 -1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.4230 -0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4460 1.7264 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 1.7423 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0865 1.5845 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 2.4720 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 2.2773 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 0.9183 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -0.6612 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -2.0433 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.9376 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 0.4709 -0.3580 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -2.9393 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -1.3416 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -0.7139 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.6122 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.8191 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -2.4654 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.2587 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 0.1057 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.0420 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 1.5115 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 2.7683 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 2.2911 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 3.5061 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 3.0630 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 2.4036 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 0.9253 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.1220 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -0.7200 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -0.1863 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.4907 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -1.9702 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -2.5305 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -3.9294 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -3.0292 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 17 16 1 0 18 17 1 0 19 16 1 0 19 15 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 5 24 1 1 25 6 1 0 7 26 1 6 27 8 1 0 9 28 1 6 29 10 1 0 11 30 1 1 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 18 1 0 M END > (1533) FK9_4AVH_A_201 > (1533) -829522.2244082994 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -2.4259 1.6242 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -0.3858 -1.8942 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5698 0.9507 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 -0.0164 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 -1.3486 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 0.0932 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.3426 -3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 2.9614 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -0.1245 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -3.8118 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 0.5105 1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 0.3581 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 -1.5263 1.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -2.3453 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -1.9143 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -0.5643 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 0.1443 -1.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 1.4642 -0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 3.0297 0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -0.2606 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -1.2324 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -0.6302 0.2138 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 1.3513 0.8751 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 -0.3532 2.0729 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.0757 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -1.4451 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.7914 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -2.2937 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -0.0391 -3.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 0.1946 -3.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 1.4063 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 3.7210 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 3.1982 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -4.3439 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -4.1148 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -4.0715 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -1.9406 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 2.3056 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -2.0762 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 2.0157 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 7 2 1 0 8 1 1 0 11 9 2 0 12 9 1 0 12 1 1 0 13 9 1 0 14 13 1 0 14 10 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 16 1 0 17 2 1 0 18 17 1 0 18 1 2 0 19 8 1 0 20 5 1 0 20 3 2 0 20 2 1 0 21 5 2 0 21 4 1 0 22 6 1 0 23 6 1 0 24 6 1 0 25 4 2 0 25 3 1 0 2 26 1 6 27 3 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 13 1 0 38 19 1 0 39 21 1 0 40 25 1 0 M END > (1534) FKG_6CYD_B_1003 > (1534) -808634.082459813 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 2.0434 2.7722 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 1.8681 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 0.5535 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 2.3120 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 1.4626 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 0.1678 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 -0.2948 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -1.7006 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -1.8347 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -1.0624 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -0.3207 2.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -2.6961 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -3.3713 -1.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -2.7248 -0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -1.9299 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -1.9991 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 -1.1022 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -0.1767 1.8613 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.6533 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 1.3099 1.0936 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.1350 2.1837 2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 1.6800 0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 1.0120 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 0.7428 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 0.4128 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 0.3526 -2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 0.6337 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 0.9648 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 3.7572 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 2.3532 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 2.8706 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 0.2033 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 3.3298 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 1.8166 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -0.4870 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -2.0196 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -2.3967 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 0.3432 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 0.0484 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -3.3414 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 -1.1604 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -1.3402 3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 0.2199 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 0.8020 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 0.1944 -3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 0.0829 -3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 0.5857 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 1.1924 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 9 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 2 0 17 15 1 0 17 10 2 0 18 17 1 0 19 18 1 0 20 18 1 0 21 20 2 0 22 20 2 0 23 20 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 1 1 0 30 1 1 0 31 1 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 8 1 0 37 8 1 0 38 11 1 0 39 11 1 0 40 14 1 0 41 19 1 0 42 19 1 0 43 19 1 0 44 24 1 0 45 25 1 0 46 26 1 0 47 27 1 0 48 28 1 0 M END > (1535) FKH_5FU0_C_1294 > (1535) -1038623.5745925596 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 3.3559 2.2710 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 0.2376 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 2.5906 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 1.7768 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.5700 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -0.0713 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 2.0624 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 0.4401 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 1.7937 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 3.7484 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -0.5080 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 -2.9321 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 -4.2027 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6158 -0.0627 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 -0.3130 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 -1.7415 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0175 -4.0432 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 0.5901 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 2.7958 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 2.6423 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 1.4504 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 1.1957 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.9094 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -0.2960 -0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -1.5223 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 1.0978 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 0.7997 0.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -0.3962 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -1.2051 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9849 -2.4269 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 -2.0603 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 -1.3568 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 3.5353 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.9783 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 -0.4622 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 1.9189 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 4.2538 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 4.4899 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 3.3723 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9632 -2.7049 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 -4.8701 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -4.1781 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3891 0.5932 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1230 0.4463 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -1.8307 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 -3.9120 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 -4.6004 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 3.7199 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -1.2863 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -2.1166 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -2.0672 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 1.4799 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -0.9811 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.5252 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 -0.5838 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 -3.0928 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 -2.9791 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0498 -1.1433 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5011 -1.9930 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 5 4 2 0 5 2 1 0 7 4 1 0 13 12 1 0 15 11 2 0 16 12 1 0 16 11 1 0 17 12 1 0 17 13 1 0 18 11 1 0 18 9 1 0 18 8 2 0 19 9 2 0 20 19 1 0 20 10 1 0 21 20 2 0 21 8 1 0 22 21 1 0 22 7 2 0 22 6 1 0 23 6 2 0 24 6 1 0 24 5 1 0 25 24 1 0 26 2 2 0 26 1 1 0 27 26 1 0 28 27 1 0 28 14 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 32 14 1 0 33 3 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 10 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 19 1 0 49 25 1 0 50 25 1 0 51 25 1 0 52 27 1 0 53 28 1 0 54 29 1 0 55 29 1 0 56 30 1 0 57 30 1 0 58 32 1 0 59 32 1 0 M END > (1536) FKL_3FKL_A_361 > (1536) -898141.7246257152 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 2.4594 0.6746 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -1.2311 2.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5784 0.4783 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -0.0773 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -1.7598 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 0.2955 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 -0.6519 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 1.9811 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 2.9278 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -3.1338 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -0.2709 -1.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 -0.9160 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.5093 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -2.2356 -1.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -4.2510 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -2.6669 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -1.3972 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -0.7626 1.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.4998 1.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 2.4281 -1.4034 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 4.1047 -0.4137 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 3.2023 0.4046 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8309 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -1.3880 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 1.6148 -1.0128 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 -0.2497 -2.0777 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 -0.1392 -0.2363 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 0.8576 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -2.3244 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 1.2022 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -2.7786 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -0.9841 3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -0.9799 4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 0.4322 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 1.8379 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 2.4443 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -2.5876 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -3.3014 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -2.1064 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 1.8736 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 7 2 1 0 8 1 1 0 9 8 1 0 12 11 2 0 13 12 1 0 13 1 1 0 14 12 1 0 14 10 1 0 15 10 2 0 16 10 1 0 17 16 1 0 17 13 2 0 18 17 1 0 18 2 1 0 19 18 1 0 19 1 2 0 20 9 1 0 21 9 1 0 22 9 1 0 23 5 1 0 23 3 2 0 23 2 1 0 24 5 2 0 24 4 1 0 25 6 1 0 26 6 1 0 27 6 1 0 28 4 2 0 28 3 1 0 2 29 1 1 30 3 1 0 31 5 1 0 32 7 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 14 1 0 38 16 1 0 39 24 1 0 40 28 1 0 M END > (1537) FKV_6CYB_A_1008 > (1537) -995605.6844590886 $$$$ RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 -4.1169 -1.1603 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 -0.8459 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -1.6563 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 -1.4412 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -1.5650 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -0.5169 2.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1584 0.9726 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 2.3329 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 2.4012 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 1.8426 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 1.8139 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -1.6109 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 -1.9807 1.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 -1.7567 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 -1.2560 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -1.4006 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -1.8518 1.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -1.8985 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -1.4366 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -1.7343 1.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1467 0.4633 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 0.2373 0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -1.0622 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -2.1704 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 0.5754 -1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 2.1835 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 2.2244 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.6499 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.6216 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 1.9618 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 1.7652 -0.0626 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 3.2587 0.7185 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 1.2686 1.4982 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.1454 2.3668 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -1.1976 -2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -1.3007 -2.5968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.0017 -3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 -0.7725 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7446 -1.3440 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3999 -1.1085 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5905 0.2347 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 -1.3064 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -0.8708 3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 2.9452 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 2.8165 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 2.7137 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 1.6500 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.9429 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -2.1251 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -2.5270 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 0.3137 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 1.4768 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -1.0128 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -1.2521 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -3.0821 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -2.3894 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 2.3815 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 1.3572 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 -1.0616 -3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -1.2599 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 8 7 1 0 12 3 1 0 12 1 2 0 13 12 1 0 14 13 2 0 15 2 1 0 15 14 1 0 15 1 1 0 16 5 2 0 16 4 1 0 17 5 1 0 18 17 2 0 18 3 1 0 19 5 1 0 20 19 1 0 20 6 1 0 21 6 1 0 22 21 1 0 22 7 1 0 23 22 1 0 24 23 1 0 24 20 1 0 25 7 2 0 26 11 1 0 26 9 2 0 26 8 1 0 27 10 2 0 27 9 1 0 28 11 2 0 28 10 1 0 29 10 1 0 30 29 1 0 31 30 1 0 32 30 1 0 33 30 1 0 34 6 1 0 35 16 1 0 36 35 1 0 37 35 2 0 38 1 1 0 39 2 1 0 40 2 1 0 41 2 1 0 42 4 1 0 6 43 1 1 44 8 1 0 45 8 1 0 46 9 1 0 47 11 1 0 48 14 1 0 49 18 1 0 20 50 1 1 51 21 1 0 52 21 1 0 53 23 1 0 54 23 1 0 55 24 1 0 56 24 1 0 57 27 1 0 58 28 1 0 59 36 1 0 60 36 1 0 M END > (1538) FKY_6CZ4_A_9001 > (1538) -1194651.2617309785 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -5.4624 1.1513 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.8661 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 0.1259 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.7984 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -1.3096 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 0.3460 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5382 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 1.2673 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4532 2.0596 -0.2866 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 0.3266 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 0.4099 1.7063 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -0.7095 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -1.6877 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -0.0477 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -2.2718 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -2.5922 0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -1.8396 0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -0.6089 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7506 0.4910 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 0.2975 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -1.0590 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 1.7739 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 2.8588 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 2.6739 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 1.4039 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 0.0615 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 -1.6081 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 1.3702 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 2.0626 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -3.5675 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 -0.9834 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 -1.6585 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -1.5835 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 1.9117 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 3.8437 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 3.5159 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 1.2649 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 7 6 2 0 7 2 1 0 8 1 1 0 9 1 1 0 10 8 2 0 11 10 1 0 12 10 1 0 12 4 2 0 13 12 1 0 13 5 1 0 14 6 1 0 14 5 2 0 15 5 1 0 15 2 2 0 16 2 1 0 17 16 1 0 18 17 2 0 18 7 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 20 1 0 25 24 2 0 26 3 1 0 27 4 1 0 28 6 1 0 29 8 1 0 30 16 1 0 31 21 1 0 32 21 1 0 33 21 1 0 34 22 1 0 35 23 1 0 36 24 1 0 37 25 1 0 M END > (1539) FL4_3FL4_A_361 > (1539) -745398.3266409208 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 0.1411 -0.8461 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -0.7637 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 0.4537 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.7120 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 1.5118 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 0.2861 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 0.0384 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 1.0148 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 0.7611 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -0.4656 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 -1.4441 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -1.1974 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 2.8073 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 0.4534 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -0.7267 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.9342 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -1.9594 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 2.3885 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 1.9650 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 1.5227 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8370 -0.6590 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -2.4028 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -1.9577 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 1.4070 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -0.7202 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -2.8600 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -2.8855 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 4 2 0 14 3 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 2 1 0 18 5 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 17 1 0 M END > (1540) FLN_4HKI_A_1204 > (1540) -457189.72103115753 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 -5.1926 -0.1230 1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 -0.4599 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -1.5718 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -1.8018 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -0.5817 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -2.0948 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 0.7481 1.5145 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 0.3907 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3895 -0.9560 1.5333 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4380 -0.2904 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 0.2140 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 0.5545 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 1.1193 -1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.8469 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 1.8074 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 1.4966 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 2.3953 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 2.0692 -0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 -0.5246 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 -1.4187 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.7608 -0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 0.1893 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.1552 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.7987 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 0.5067 0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -0.7769 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 0.2580 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 1.5952 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -2.4277 -1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -0.2522 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -1.0410 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -2.5372 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -2.4643 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.8416 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 -1.5615 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 -0.1022 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -2.0241 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -2.6181 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -2.6330 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3477 -0.5601 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 0.3488 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 2.8045 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 3.4169 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 1.2391 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.3363 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -0.1492 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5189 0.2273 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 2.0309 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -1.7882 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 2 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 14 1 0 20 19 2 0 21 19 1 0 21 6 1 0 22 21 1 0 22 16 1 0 23 22 2 0 24 23 1 0 24 18 2 0 25 24 1 0 26 25 1 0 26 3 1 0 26 5 1 0 27 5 1 0 28 27 1 0 29 4 1 0 30 1 1 0 31 3 1 0 32 3 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 6 1 0 38 6 1 0 39 6 1 0 40 10 1 0 41 11 1 0 42 15 1 0 43 17 1 0 44 25 1 0 45 26 1 0 46 27 1 0 47 27 1 0 48 28 1 0 49 29 1 0 M END > (1541) FLW_3FLW_A_361 > (1541) -914072.9094680715 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.3820 -1.4599 0.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.9338 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -1.2809 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 0.0208 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 0.6308 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -0.1795 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 0.2620 0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 1.9342 -0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 2.1847 -0.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 1.0705 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 1.0018 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8645 0.6523 0.8611 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1458 1.7629 1.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -0.0860 0.3902 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1821 0.8368 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -0.7762 -0.8951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5851 -0.0117 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -2.2441 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -2.4413 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -2.9853 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 1.2445 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5729 -0.3820 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 2.6784 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 1.9846 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -0.0249 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 2.0159 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.7974 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 1.3422 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.7623 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -2.8408 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -2.5858 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -2.0426 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 11 1 0 18 16 1 0 19 18 1 0 20 2 1 0 21 7 1 0 22 7 1 0 23 8 1 0 11 24 1 6 12 25 1 1 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 6 30 18 1 0 31 18 1 0 32 19 1 0 M END > (1542) FMC_1NC3_B_234 > (1542) -605037.4977011265 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.3804 -1.4603 0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 -1.9333 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -1.2798 0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 0.0214 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 0.6304 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -0.1804 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 0.2597 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 1.9335 -0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 2.1850 -0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 1.0715 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 1.0037 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8631 0.6513 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1446 1.7604 1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -0.0873 0.3909 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1820 0.8348 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -0.7740 -0.8967 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5864 -0.0074 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -2.2422 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 -2.4426 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -2.9845 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 1.2420 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 -0.3846 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 2.6774 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 1.9875 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -0.0264 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 2.0117 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -0.8010 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 1.3428 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -0.7590 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -2.8406 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -2.5801 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -2.0431 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 11 1 0 18 16 1 0 19 18 1 0 20 2 1 0 21 7 1 0 22 7 1 0 23 8 1 0 11 24 1 6 12 25 1 1 26 13 1 0 14 27 1 1 28 15 1 0 16 29 1 6 30 18 1 0 31 18 1 0 32 19 1 0 M END > (1543) FMC_1SD1_A_1330 > (1543) -605037.1285071452 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.3804 1.4602 -0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 1.9331 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 1.2796 -0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -0.0215 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -0.6304 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 0.1804 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8697 -0.2597 -0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -1.9334 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -2.1849 0.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -1.0716 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -1.0039 0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8632 -0.6508 -0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1449 -1.7595 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 0.0876 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1818 -0.8348 -0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.7737 0.8972 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5866 0.0064 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 2.2419 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 2.4429 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 2.9843 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -1.2419 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 0.3846 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -2.6770 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -1.9880 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 0.0271 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 -2.0112 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 0.8016 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -1.3420 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 0.7585 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 2.8406 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 2.5791 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 2.0432 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 11 1 0 18 16 1 0 19 18 1 0 20 2 1 0 21 7 1 0 22 7 1 0 23 8 1 0 11 24 1 1 12 25 1 6 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 1 30 18 1 0 31 18 1 0 32 19 1 0 M END > (1544) FMC_3BL6_A_229 > (1544) -605036.9517714954 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.3807 -1.4602 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -1.9331 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -1.2796 -0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.0216 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 0.6305 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -0.1804 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 0.2596 -0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 1.9336 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.1851 0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 1.0717 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 1.0036 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8638 0.6512 -0.8619 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1457 1.7602 -1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -0.0874 -0.3902 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1822 0.8348 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -0.7741 0.8972 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5856 -0.0076 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -2.2423 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -2.4426 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -2.9843 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 1.2419 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 -0.3847 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.6775 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 1.9873 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -0.0266 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 2.0114 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -0.8011 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 1.3433 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 -0.7589 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -2.8405 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -2.5804 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -2.0430 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 11 1 0 18 16 1 0 19 18 1 0 20 2 1 0 21 7 1 0 22 7 1 0 23 8 1 0 11 24 1 1 12 25 1 6 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 1 30 18 1 0 31 18 1 0 32 19 1 0 M END > (1545) FMC_3NM5_B_502 > (1545) -605037.0793975316 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -3.3815 1.4600 -0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 1.9338 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 1.2809 -0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -0.0206 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -0.6304 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.1798 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 -0.2614 -0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.9336 0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -2.1844 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -1.0703 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -1.0020 0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8632 -0.6520 -0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1431 -1.7620 -1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.0855 -0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1814 -0.8379 -0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 0.7750 0.8951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5862 0.0109 1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 2.2433 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.4419 -0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 2.9853 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 -1.2439 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 0.3825 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 -2.6779 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.9852 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 0.0261 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -2.0157 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 0.7973 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -1.3441 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 0.7602 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 2.8398 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.5845 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 2.0432 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 11 1 0 18 16 1 0 19 18 1 0 20 2 1 0 21 7 1 0 22 7 1 0 23 8 1 0 11 24 1 1 12 25 1 6 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 1 30 18 1 0 31 18 1 0 32 19 1 0 M END > (1546) FMC_3UT6_A_300 > (1546) -605036.9892725488 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.0803 1.1562 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 1.0577 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 0.0888 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -0.1222 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 2.3704 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -2.0563 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -2.2963 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -1.0751 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -1.1460 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.0752 -0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.2691 0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -1.2412 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 2.9805 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 3.1684 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 2.4143 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -1.0566 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -1.9230 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -0.7785 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 0.2265 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -2.9420 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -3.2078 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -1.9203 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.3246 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -1.2769 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 3.5479 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 3.6648 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 2.1910 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 -1.1557 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -2.7084 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -0.6693 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 1.1253 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 2 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 9 1 0 11 7 2 0 12 7 1 0 12 4 2 0 13 5 1 0 14 5 1 0 15 14 1 0 15 1 2 0 16 6 2 0 16 3 1 0 17 6 1 0 18 17 2 0 19 18 1 0 19 3 2 0 20 6 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 13 1 0 28 16 1 0 29 17 1 0 30 18 1 0 31 19 1 0 M END > (1547) FMJ_3FMJ_A_361 > (1547) -524294.0927158248 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -3.5039 0.5022 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 1.4463 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.4275 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -0.3016 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -2.3803 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.5055 0.9317 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7212 1.7635 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -1.1128 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -0.7061 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 -1.5490 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -2.1268 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -0.8448 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 -1.2273 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -1.8631 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -0.9753 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -0.6939 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 1.0257 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 1.9377 0.1548 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.9122 -0.9267 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -1.8264 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -0.2578 1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -0.4482 1.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -0.6126 0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -2.0259 -0.9987 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3240 0.4611 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 1.7527 -0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 2.2365 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 1.9067 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 1.2491 -1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 1.1612 -1.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 2.4820 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 0.7504 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.1117 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 1.2846 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -0.5978 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -3.0975 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 0.5412 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 1.7669 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 2.6654 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -2.7704 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -2.2683 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.9845 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 1.3424 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 -0.4212 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0526 0.4214 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 2.1328 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 7 6 1 0 10 9 1 0 11 10 2 0 12 1 1 0 13 4 1 0 13 12 2 0 14 11 1 0 14 5 2 0 15 14 1 0 16 8 1 0 16 6 1 0 17 4 2 0 17 2 1 0 18 17 1 0 19 1 1 0 20 12 1 0 20 10 1 0 21 9 2 0 22 15 1 0 22 9 1 0 22 3 1 0 23 15 2 0 23 8 1 0 24 8 2 0 24 5 1 0 25 6 1 0 26 7 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 26 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 5 1 0 6 37 1 1 38 7 1 0 39 7 1 0 40 11 1 0 41 13 1 0 42 16 1 0 43 25 1 0 44 25 1 0 45 25 1 0 46 28 1 0 M END > (1548) FMK_3FMK_A_361 > (1548) -931664.6428780522 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -4.8819 0.3508 0.2327 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 0.1641 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -0.9969 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -1.1750 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 1.1338 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 0.9454 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -0.2007 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -0.4342 -0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 0.4439 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 1.9038 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -1.6963 -0.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -1.6369 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.3108 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 0.1843 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 0.8130 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -1.7394 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -2.0697 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 2.0162 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 1.6793 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 2.2460 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 2.4541 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 2.1278 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -2.5296 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 0.9518 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -0.6521 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 0.1810 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 9 2 0 14 13 1 0 15 14 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 6 1 0 20 10 1 0 21 10 1 0 22 10 1 0 23 12 1 0 24 14 1 0 25 14 1 0 26 15 1 0 M END > (1549) FMQ_3VQE_A_1006 > (1549) -446049.5095559738 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 4.3948 0.9814 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 0.6258 0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 1.1716 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 0.0016 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 0.3776 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -0.7721 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -0.5876 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 0.2665 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 -0.6360 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.2559 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -2.0193 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -1.6160 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -2.4921 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 1.2136 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -0.1249 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.6396 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 2.1022 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 1.6014 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 1.5203 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 1.9401 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -0.1502 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -1.5232 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.1727 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.6934 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -2.0084 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -3.5506 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 1.5943 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 -0.8206 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 2.3431 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 3.1573 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 3 1 0 5 2 1 0 6 4 2 0 7 6 1 0 7 5 2 0 9 8 1 0 10 8 2 0 10 2 1 0 11 9 2 0 12 10 1 0 13 12 2 0 13 11 1 0 15 14 2 0 15 9 1 0 16 8 1 0 17 16 2 0 17 14 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 7 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 17 1 0 M END > (1550) FNA_3S0B_A_120 > (1550) -422167.4522998702 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -3.5584 1.2350 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -0.3790 -1.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 1.4388 1.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 1.7588 -0.1481 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 1.6837 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 0.6533 0.4407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -2.6954 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 0.5487 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -2.1888 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 0.1430 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -0.5217 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -1.3837 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -1.9114 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -1.2548 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 0.2698 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -1.6576 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -0.8883 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.0631 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.1787 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 1.0049 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 2.1224 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 2.3771 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 2.1959 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 0.5119 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 0.5188 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -1.7417 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -1.7672 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -2.9972 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 -1.6157 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -1.5340 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 0.6321 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 0.7059 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 -1.1721 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 1.0278 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 3.1465 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 1 1 0 6 1 1 0 8 5 1 0 8 2 3 0 9 7 1 0 10 6 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 6 1 0 16 13 1 0 16 11 2 0 16 7 1 0 17 11 1 0 17 9 2 0 18 17 1 0 18 4 1 0 19 18 2 0 20 19 1 0 21 4 1 0 21 20 2 0 22 5 1 0 23 5 1 0 24 10 1 0 25 10 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M END > (1551) FO5_3TP0_A_217 > (1551) -822181.6660250257 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 1.5943 -3.5804 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -2.7526 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.5185 0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 -1.2374 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 0.0340 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 1.1208 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 2.2990 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 2.4030 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 1.3218 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 0.1435 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -0.5580 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -0.7064 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -1.9398 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -2.9123 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 0.3750 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 0.3053 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 -0.8249 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 1.5451 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 2.4373 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 1.7751 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 2.4623 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -2.0991 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -1.1661 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 1.0450 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 3.1381 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 3.3236 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 1.3976 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 -0.7022 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 0.3425 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -2.0832 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -3.8541 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 -1.6479 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 -0.4921 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -1.1754 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 2.6733 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.8404 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 3.4074 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 12 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 4 1 0 23 4 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 13 1 0 31 14 1 0 32 17 1 0 33 17 1 0 34 17 1 0 35 21 1 0 36 21 1 0 37 21 1 0 M END > (1552) FOY_6CZV_A_201 > (1552) -576058.3190614936 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 1.2822 -0.4414 0.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2070 -0.2844 -0.4395 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2611 -1.5252 -0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0046 -1.2426 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 -0.5925 -0.4068 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3609 0.9584 -0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2084 2.1391 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 2.0707 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.7684 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -1.6669 0.8785 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1220 -2.3867 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 0.7518 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 1.2434 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 2.5907 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 0.6496 -0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -2.8959 1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 0.7296 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -2.8102 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 -0.4216 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.0252 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 -0.7150 -2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 3.2808 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -0.4229 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -0.5847 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -2.1853 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -1.2376 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 1.2433 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 3.0823 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.7149 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 0.7215 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -2.9343 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -2.0476 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 2.8753 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 2.5705 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 3.3184 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -3.6517 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -2.9733 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -2.7933 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 -0.4524 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -1.3398 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -0.2478 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 1.0333 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 -1.6615 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 3.3511 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 3.2069 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 4.1887 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 3 1 0 10 1 1 0 11 10 1 0 13 12 2 0 14 13 1 0 15 13 1 0 15 5 1 0 16 11 1 0 10 16 1 6 17 6 1 0 17 1 1 0 3 18 1 6 19 9 1 0 19 2 1 0 2 20 1 6 21 20 1 0 22 8 1 0 1 23 1 1 24 4 1 0 25 4 1 0 5 26 1 1 6 27 1 6 28 7 1 0 29 9 1 0 30 9 1 0 31 11 1 0 32 11 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 22 1 0 45 22 1 0 46 22 1 0 M END > (1553) FP0_3FP0_A_520 > (1553) -652012.340475534 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 0.2346 -0.7665 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -2.0370 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 1.5028 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 0.8231 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 0.3755 -0.0036 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 0.1030 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 0.5399 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -0.8940 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -1.1692 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.4525 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 0.1859 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 1.6212 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 2.3280 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 2.1988 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 0.2272 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -0.4187 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.1353 0.1780 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 -2.9407 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 2.0621 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 1.5916 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 1.0906 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -1.4352 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -1.9350 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 3.2039 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 1 0 6 4 2 0 7 4 1 0 8 6 1 0 9 8 2 0 10 9 1 0 10 7 2 0 10 1 1 0 11 1 1 0 12 11 1 0 13 12 2 0 14 12 1 0 14 3 1 0 15 3 2 0 16 15 1 0 16 11 2 0 17 16 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 4 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 14 1 0 M END > (1554) FQD_6D20_A_801 > (1554) -718409.7427906666 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.0178 -1.4256 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -0.8459 -2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 -0.8315 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -1.4021 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.9826 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.0046 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.5827 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.5658 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -0.3184 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.1563 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.9605 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -2.0464 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -0.3218 0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 0.8928 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 1.3191 -1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 1.6255 -0.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 1.0759 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 1.6318 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 0.8030 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 1.1789 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.8136 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 2.1667 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 1.8959 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 1.2825 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.9327 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -1.4313 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -0.4031 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 -0.3777 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -1.3918 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -2.4271 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 -3.4880 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -2.8380 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -1.3613 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.0057 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 -0.8481 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 2.2780 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 0.9644 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 2.5345 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 2.0050 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 2.6501 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1661 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.0818 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 0.4871 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 17 10 2 0 18 17 1 0 19 18 1 0 19 9 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 8 1 0 35 13 1 0 36 15 1 0 37 15 1 0 38 18 1 0 39 21 1 0 40 22 1 0 41 23 1 0 42 24 1 0 43 25 1 0 M END > (1555) FQW_4CMK_A_1270 > (1555) -670193.6381739659 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -0.3149 2.2291 -1.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.9251 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 1.4833 -1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 1.2762 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 0.8304 0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 0.5666 1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -0.9509 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -1.6917 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -1.7546 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -2.0326 -1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -1.5253 0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -1.3172 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -1.1227 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -0.8450 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -0.5741 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 -1.1986 0.0255 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -0.9257 1.8006 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 0.7459 0.5175 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.7586 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.9706 -2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 -1.2509 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.9968 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 0.4302 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 1.5487 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 1.4286 1.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 1.8282 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.2115 0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 2.0301 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 2.0578 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 0.9748 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 1.0881 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -1.3348 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -1.1335 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -2.7311 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -1.3424 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.1721 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -0.5308 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -0.9053 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -1.4044 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 -1.5589 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 -0.9749 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.1389 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 0.4814 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 1.8579 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 2.5320 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 15 1 0 19 14 2 0 20 19 1 0 21 20 2 0 21 12 1 0 22 8 1 0 23 22 1 0 23 5 1 0 24 4 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 1 0 28 24 2 0 28 1 1 0 29 2 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 11 1 0 36 13 1 0 37 19 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 26 1 0 45 27 1 0 M END > (1556) FS9_3WF7_A_402 > (1556) -878792.3097769751 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.7781 -0.1638 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 0.9249 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.7676 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -0.5243 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -1.6347 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -1.4574 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 1.8960 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 1.5547 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.2609 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -0.2003 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -1.5689 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -2.0276 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 -1.1349 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.2413 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 0.6997 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -0.7617 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 3.0874 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 1.0844 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -1.5842 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 2.6472 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -2.5006 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 -0.0605 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 1.9302 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -2.6228 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -2.2770 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -3.0833 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 1.7606 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 1.9968 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -0.8151 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 3.3986 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 -3.3360 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 8 1 0 21 6 1 0 22 1 1 0 23 2 1 0 24 5 1 0 25 11 1 0 26 12 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 M END > (1557) FSE_4RLT_A_201 > (1557) -646137.7880883983 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.4697 0.4156 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -0.4530 1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -0.3635 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -1.6887 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -0.0281 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 -1.7929 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 1.3199 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 1.6130 1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 1.4373 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 2.3581 0.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -0.0300 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -2.6948 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -1.0600 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 0.0660 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -2.3655 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 0.1409 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 0.9111 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 0.8904 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -2.0802 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -2.5099 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 3.2561 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 2.2635 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 0.9572 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -0.7271 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -3.7072 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.7944 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 0.5128 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -0.9283 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -3.1273 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 1.8183 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 1.2184 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 0.2019 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 1.3307 -3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.6947 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 6 2 1 0 7 5 1 0 8 1 2 0 9 7 2 0 10 7 1 0 11 2 1 0 12 4 1 0 13 5 2 0 14 11 1 0 15 13 1 0 15 12 2 0 17 16 1 0 17 14 1 0 18 16 1 0 19 6 1 0 20 6 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 15 1 0 30 17 1 0 31 17 1 0 32 18 1 0 33 18 1 0 34 18 1 0 M END > (1558) FSU_4ZZX_B_1584 > (1558) -527617.9676085935 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -2.8251 0.0845 1.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 0.2888 0.2215 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1527 -0.3587 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -0.4005 -1.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -0.3906 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.3999 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.1380 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 1.7563 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 2.0998 -0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.9663 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 0.8109 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -0.4858 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 -0.6956 0.1230 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 -1.5991 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -1.4329 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 -0.6599 0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 0.4123 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 0.5182 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -0.9216 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 1.3557 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.5648 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -1.3742 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 2.5334 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 3.0375 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 1.6470 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -2.5796 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -2.2937 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 2 1 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 1 0 10 7 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 7 1 0 16 3 1 0 17 1 1 0 18 1 1 0 19 1 1 0 2 20 1 1 21 5 1 0 22 5 1 0 23 8 1 0 24 9 1 0 25 11 1 0 26 14 1 0 27 15 1 0 M CHG 2 1 1 16 -1 M END > (1559) FT6_2NW9_A_307 > (1559) -493296.1405422282 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -3.4964 -2.2864 0.4400 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -1.5526 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 -1.9991 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -0.1691 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 0.1666 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 1.4001 -0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.2887 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 2.1012 -0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 0.8781 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 0.6979 -0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -0.9507 0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.0581 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9511 -0.6378 -0.9271 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1520 -1.7022 -1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.0745 -0.3572 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2460 -1.0895 -0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -0.2512 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 0.4652 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6202 1.9893 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 2.4541 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -2.9838 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 3.2971 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 1.4842 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 -0.2098 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -2.1206 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 0.1454 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -1.9735 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 0.7101 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -1.6803 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.2469 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 2.4894 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 2.2382 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 2.1234 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 5 1 0 11 3 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 12 1 0 18 17 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 3 1 0 22 7 1 0 23 10 1 0 24 10 1 0 12 25 1 1 13 26 1 6 27 14 1 0 15 28 1 6 29 16 1 0 18 30 1 1 31 19 1 0 32 19 1 0 33 20 1 0 M END > (1560) FTU_6G37_A_801 > (1560) -657291.7569602518 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -0.4236 -2.6116 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -1.6332 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -0.6581 0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1530 0.4964 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -1.2888 -0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2252 -2.3975 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -0.2414 -0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5966 -0.7841 -0.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 1.0121 0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9655 0.7212 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 1.5130 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4216 1.9476 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 2.7130 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 1.9245 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 1.2324 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.5045 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -0.8810 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 -1.5144 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 -0.7494 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 0.5647 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 1.1740 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.9889 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 -2.0880 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 -1.0773 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -0.3817 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -1.6254 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -2.5473 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 0.0251 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -0.6574 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 1.7880 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 0.3652 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 2.3277 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 3.2158 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 3.4688 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -1.4459 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -2.5841 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5110 -1.2016 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 2.2482 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 3 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 2 1 0 24 2 1 0 3 25 1 6 5 26 1 1 27 6 1 0 7 28 1 6 29 8 1 0 9 30 1 6 31 10 1 0 11 32 1 1 33 13 1 0 34 13 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 21 1 0 M END > (1561) FVQ_4AV4_A_201 > (1561) -659164.6842717439 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0239 0.2323 -0.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -1.1177 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.9093 -0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.4872 -0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 -0.6899 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -1.1645 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.7099 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 1.6124 0.2141 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.1131 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.7094 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 1.1019 -0.2053 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6510 2.2235 0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 -0.1415 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -0.3563 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -0.9349 0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -2.4755 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 2.1538 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 -0.0943 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 1.5862 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 1.3749 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -1.7729 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 1.8783 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 2.7039 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 7 2 0 9 1 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 4 1 0 17 9 1 0 18 10 1 0 19 10 1 0 11 20 1 6 21 15 1 0 22 12 1 0 23 12 1 0 M END > (1562) FWD_4U23_A_401 > (1562) -525335.506370901 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 1.4255 0.2471 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -0.3732 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -1.5129 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -2.6366 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 -1.6793 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 0.6692 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 1.9152 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.1405 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -0.0165 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -0.6651 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 -1.6018 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -1.8818 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 -0.8564 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 0.5033 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 1.1501 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 0.4666 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 0.4550 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 1.0594 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 0.1524 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 -0.1829 0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -0.6978 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 1.0071 1.0179 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.0359 0.6032 2.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 2.3273 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 0.8413 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5071 -2.7223 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1593 -0.4513 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 1.8330 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 1.2128 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -0.1555 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 -1.4747 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -3.5349 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 -1.7867 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 0.5890 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 2.8245 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.2648 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -1.1752 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -2.5456 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 -2.8614 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 -1.9367 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 -0.7238 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3853 -1.2539 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0143 1.1709 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5315 0.3989 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5578 1.1477 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 2.1932 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 0.0690 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 1.2109 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.1876 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 2.0297 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -0.7839 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 0.6461 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -0.8016 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -1.6812 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 2.6936 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 10 1 0 16 15 1 0 17 9 1 0 17 1 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 1 1 0 22 20 1 0 23 22 2 0 24 22 2 0 25 22 1 0 25 7 2 0 25 2 1 0 26 5 1 0 26 4 2 0 27 6 1 0 27 5 2 0 27 2 1 0 28 6 2 0 28 7 1 0 29 1 1 0 30 1 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 7 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 16 1 0 48 16 1 0 49 18 1 0 50 18 1 0 51 19 1 0 52 19 1 0 53 21 1 0 54 21 1 0 55 28 1 0 M END > (1563) FWG_6D4Q_A_402 > (1563) -1007470.5088086645 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 -0.9689 2.3720 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -1.5831 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.8828 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 -2.4726 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -2.5542 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -1.7115 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -0.7596 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.1634 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 1.4386 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 1.0956 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 0.5811 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -0.1003 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -0.6123 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 0.5265 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 1.2055 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.7213 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 2.1023 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 2.4565 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 2.2269 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 1.2048 -0.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 1.4553 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -0.3653 -0.2336 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.4794 -1.1106 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -0.2890 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.9616 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -2.7936 -1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -1.9525 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -1.1351 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 2.2271 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 3.4200 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.6842 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -2.7163 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -2.8472 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.9874 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.3114 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 1.9812 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.3281 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -0.1488 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 0.6150 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -0.9367 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -1.0822 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 -1.3723 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 1.2587 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 0.1429 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 2.0336 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 0.4891 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 2.1823 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 2.4812 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 3.5088 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 1.8384 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 3.1491 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 1.9052 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.4910 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 1.9234 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -0.9515 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 9 1 0 17 1 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 1 1 0 22 20 1 0 23 22 2 0 24 22 2 0 25 22 1 0 25 7 2 0 25 2 1 0 26 5 1 0 26 4 2 0 27 6 1 0 27 5 2 0 27 2 1 0 28 7 1 0 28 6 2 0 29 1 1 0 30 1 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 7 1 0 36 10 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 16 1 0 48 16 1 0 49 18 1 0 50 18 1 0 51 19 1 0 52 19 1 0 53 21 1 0 54 21 1 0 55 28 1 0 M END > (1564) FWM_6D4V_A_402 > (1564) -1007475.5491685362 $$$$ RDKit 3D 58 63 0 0 0 0 0 0 0 0999 V2000 -1.8185 2.0596 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 2.8792 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 2.4251 1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 1.1117 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 0.2700 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 0.7342 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 0.0371 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 0.4528 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 1.8029 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 0.9440 -2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -1.4704 2.0717 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.7549 -1.8420 -1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 0.7789 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -1.8432 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 4.0895 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 2.7012 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 2.2814 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -1.3849 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.7661 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 0.2602 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 -0.6763 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 4.1933 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -2.1568 0.9561 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -0.0818 0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -1.6872 -1.9391 S 0 0 0 0 0 6 0 0 0 0 0 0 1.5539 -2.4147 -0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -0.4234 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 0.6860 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -0.6631 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -0.2508 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -1.8078 3.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -2.1848 -3.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 2.4362 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 3.0826 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 0.6997 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 2.1411 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 0.5652 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 1.3526 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 1.3263 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 4.8299 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 4.3061 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 2.9887 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -1.2767 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -1.9251 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -1.7233 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -2.3666 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 0.7284 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -1.1496 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.0573 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 5.0011 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 4.4271 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -2.2008 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -2.3875 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.7115 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 1.4577 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -0.8485 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -1.5045 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -0.4289 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 9 8 2 0 10 7 2 0 11 5 1 0 14 11 2 0 16 15 1 0 16 9 1 0 17 16 2 0 17 10 1 0 21 13 1 0 22 15 1 0 22 2 1 0 23 18 1 0 23 11 1 0 24 20 1 0 24 18 1 0 24 6 1 0 25 12 2 0 25 7 1 0 26 25 1 0 26 19 1 0 27 19 1 0 27 8 1 0 28 20 1 0 29 28 1 0 29 20 1 0 30 27 1 0 30 21 1 0 30 13 1 0 31 11 2 0 32 25 2 0 33 1 1 0 34 3 1 0 35 4 1 0 36 9 1 0 37 10 1 0 38 13 1 0 39 13 1 0 40 15 1 0 41 15 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 20 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 23 1 0 53 26 1 0 54 28 1 0 55 28 1 0 56 29 1 0 57 29 1 0 58 30 1 0 M END > (1565) FXW_6HCC_A_301 > (1565) -1362491.0673908023 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.5538 -0.0394 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 -0.1149 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -0.8434 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -1.2891 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 1.6268 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.9522 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.8587 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -0.3980 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -0.4589 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 1.2148 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -1.7839 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.5482 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 -1.6667 0.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -0.0674 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -2.1564 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.3173 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 2.4154 1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -0.2381 -0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 2.2446 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 0.2301 -1.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 0.3074 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 0.4032 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 1.7426 -0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -2.1792 0.5034 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 -0.7621 1.7255 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -0.4335 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 0.9954 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 0.4978 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -1.1488 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 2.7836 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.0375 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 0.6276 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -1.4916 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -0.0910 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -2.4335 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 0.6036 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -3.1056 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -0.6001 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -0.5749 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 1.2012 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 2.1588 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 7 6 2 0 7 5 1 0 8 3 1 0 9 8 1 0 10 6 1 0 12 11 1 0 13 4 1 0 14 4 2 0 15 11 2 0 15 4 1 0 16 14 1 0 16 12 2 0 16 5 1 0 17 5 2 0 18 12 1 0 18 6 1 0 19 10 2 0 20 10 1 0 21 20 1 0 22 21 1 0 22 9 1 0 22 2 1 0 23 22 1 0 24 3 1 0 25 3 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 11 1 0 36 14 1 0 37 15 1 0 38 20 1 0 39 21 1 0 40 21 1 0 41 23 1 0 M END > (1566) FYB_6HCU_A_601 > (1566) -824269.5275942603 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.5521 -0.0364 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.1009 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 -0.8524 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7512 -1.2955 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 1.6255 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 0.9573 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 1.8613 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -0.4125 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -0.4626 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.2237 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -1.7846 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -0.5477 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0150 -1.6762 -0.3995 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3088 -0.0729 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -2.1605 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 0.3152 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 2.4115 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -0.2338 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 2.2507 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 0.2458 1.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 0.3273 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 0.4118 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 1.7473 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -2.1850 -0.4859 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 -0.7808 -1.7245 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 -0.4270 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 0.9952 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 0.5204 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -1.1314 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 2.7869 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -1.0605 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 0.6094 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.4919 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -0.0992 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -2.4324 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 0.5963 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 -3.1107 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -0.5824 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -0.5491 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 1.2270 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 2.1626 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 7 6 2 0 7 5 1 0 8 3 1 0 9 8 1 0 10 6 1 0 12 11 1 0 13 4 1 0 14 4 2 0 15 4 1 0 15 11 2 0 16 14 1 0 16 12 2 0 16 5 1 0 17 5 2 0 18 12 1 0 18 6 1 0 19 10 2 0 20 10 1 0 21 20 1 0 22 21 1 0 22 9 1 0 22 2 1 0 23 22 1 0 24 3 1 0 25 3 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 11 1 0 36 14 1 0 37 15 1 0 38 20 1 0 39 21 1 0 40 21 1 0 41 23 1 0 M END > (1567) FYB_6HCW_B_602 > (1567) -824268.6685502665 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.5534 0.0370 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.1079 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 0.8467 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 1.2918 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6268 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -0.9539 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -1.8607 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 0.4029 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 0.4603 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -1.2188 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 1.7870 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 0.5499 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 1.6695 0.3988 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 0.0690 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 2.1600 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -0.3162 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -2.4146 1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 0.2388 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -2.2490 -0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -0.2363 -1.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -0.3150 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.4071 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -1.7451 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 2.1808 0.4938 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2227 0.7715 1.7234 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 0.4291 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 -0.9964 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -0.5091 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 1.1402 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 -2.7875 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 1.0450 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -0.6216 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 1.4918 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.0949 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 2.4374 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 -0.6026 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 3.1103 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 0.5956 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 0.5654 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 -1.2107 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -2.1611 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 7 6 2 0 7 5 1 0 8 3 1 0 9 8 1 0 10 6 1 0 12 11 1 0 13 4 1 0 14 4 2 0 15 4 1 0 15 11 2 0 16 14 1 0 16 12 2 0 16 5 1 0 17 5 2 0 18 12 1 0 18 6 1 0 19 10 2 0 20 10 1 0 21 20 1 0 22 21 1 0 22 9 1 0 22 2 1 0 23 22 1 0 24 3 1 0 25 3 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 11 1 0 36 14 1 0 37 15 1 0 38 20 1 0 39 21 1 0 40 21 1 0 41 23 1 0 M END > (1568) FYB_6O3F_A_701 > (1568) -824268.5121656972 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -5.8426 -0.0500 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 2.0717 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 1.2715 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.3829 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -0.5418 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -0.9448 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -0.8641 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.9770 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -1.9236 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 -0.3057 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 0.9870 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 -0.7542 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 1.2231 0.5467 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 1.8471 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 0.5420 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -2.8985 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 0.3866 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -2.0111 -0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 0.2418 -1.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 1.0967 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 2.3683 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -0.9790 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 0.3453 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -0.6990 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 0.1483 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 3.0703 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 1.9426 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 1.7542 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 -0.6168 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 0.9826 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -2.9349 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 -1.1451 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1269 -1.7104 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -0.1416 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 2.6644 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.0966 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 2.8890 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -1.6609 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -1.4404 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 0.9878 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 0.1728 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 5 2 0 11 10 1 0 11 2 2 0 12 1 1 0 13 11 1 0 14 2 1 0 15 14 2 0 15 5 1 0 16 9 2 0 17 15 1 0 17 7 1 0 18 6 2 0 19 6 1 0 19 4 1 0 20 4 1 0 20 3 1 0 21 20 1 0 22 12 1 0 23 22 1 0 23 20 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 8 1 0 32 10 1 0 33 12 1 0 34 12 1 0 35 14 1 0 36 19 1 0 37 21 1 0 38 22 1 0 39 22 1 0 40 23 1 0 41 23 1 0 M END > (1569) FYE_6HCV_A_601 > (1569) -699632.454462629 $$$$ RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0550 1.3869 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -0.9201 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -1.1471 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 0.0878 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 1.2872 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -2.2718 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 0.3917 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.0139 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 0.9726 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 2.2883 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -1.7489 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 2.2045 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 -1.0202 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 3 2 0 7 2 1 0 7 1 1 0 8 7 2 0 9 4 1 0 10 9 2 0 11 1 1 0 12 2 1 0 13 5 1 0 14 9 1 0 M END > (1570) FYU_5C3S_A_403 > (1570) -331650.80702841305 $$$$ RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 3.1814 0.4198 0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9426 -0.7252 -0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3325 -1.8035 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 1.2471 -0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7520 3.8457 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 3.6887 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 2.6938 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 1.9373 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 2.4369 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 3.1127 -1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.4707 -1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 0.7229 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 0.9306 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 0.0140 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.0797 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -1.7424 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.4981 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.6863 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -1.4724 2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.4877 1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 -2.5632 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 -2.8193 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -3.0955 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.8284 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -2.0379 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -1.8144 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -1.1009 -1.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2328 -1.3028 -1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -2.3468 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 1.2313 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 2.3516 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 0.3743 -1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2498 0.7913 -2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 0.0111 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 -0.3187 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -1.3438 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -2.5941 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 1.6642 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 4.2099 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 2.9063 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 4.5888 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 2.1065 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 3.5968 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 1.2929 -2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -0.0434 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -0.4654 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 0.5664 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -1.8205 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.6283 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -2.2890 3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -1.8963 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -0.8237 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -3.4133 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -3.7238 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -3.2447 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -1.5278 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -2.5561 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 2.1038 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 2.0126 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 0.4122 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 1.6733 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 21 16 1 0 22 21 1 0 23 21 2 0 24 23 1 0 25 24 2 0 25 17 1 0 26 25 1 0 27 26 1 0 28 27 1 0 28 2 1 0 29 3 1 0 30 1 1 0 31 4 1 0 32 27 1 0 32 4 1 0 33 32 1 0 1 34 1 1 2 35 1 6 36 3 1 0 37 3 1 0 4 38 1 6 39 5 1 0 40 5 1 0 41 5 1 0 42 8 1 0 43 10 1 0 44 11 1 0 45 12 1 0 46 14 1 0 47 14 1 0 48 15 1 0 49 15 1 0 50 19 1 0 51 19 1 0 52 19 1 0 53 22 1 0 54 23 1 0 55 24 1 0 27 56 1 6 57 29 1 0 58 30 1 0 59 31 1 0 32 60 1 1 61 33 1 0 M END > (1571) FZ5_6HDP_A_501 > (1571) -1033290.039847101 $$$$ RDKit 3D 41 45 0 0 0 0 0 0 0 0999 V2000 -1.5314 -1.6314 1.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -1.4919 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -1.3221 1.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -1.3091 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -1.1086 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.8247 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 0.6800 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 1.4739 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.5467 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 1.5271 -1.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 1.5765 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 1.5319 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 1.5373 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 1.5920 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.6485 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 1.6378 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 1.6466 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.7964 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -0.5845 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -1.5408 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -1.6767 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -1.8461 -1.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -1.8413 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -1.6654 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.4839 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -1.1496 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 -1.4064 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 0.9871 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 0.8779 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 2.5000 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 1.4851 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 1.4892 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 1.5794 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 1.6772 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.6165 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 0.7039 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 1.4023 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.4661 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.2871 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.6959 -2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -1.9645 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 17 9 1 0 18 8 1 0 19 18 1 0 19 5 1 0 20 4 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 2 0 24 20 1 0 24 1 1 0 25 2 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 19 1 0 40 21 1 0 41 22 1 0 M END > (1572) FZ8_3WF5_A_402 > (1572) -653895.4558695067 $$$$ RDKit 3D 40 44 0 0 0 0 0 0 0 0999 V2000 -5.4931 -1.0267 0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -1.8772 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 -1.6588 -0.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -0.4398 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -0.2933 -0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -1.3630 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -1.7184 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -0.4810 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -0.6578 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 0.2269 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 1.4386 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 2.0116 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 1.4040 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 0.1942 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -0.3882 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -1.5762 1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -1.7390 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 0.7119 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 0.9285 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 0.5985 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6733 1.9896 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8700 2.3843 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 1.3045 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 0.2010 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -2.8899 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -1.0288 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 -2.2113 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -2.4915 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -2.1113 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.9128 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 2.9511 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.8880 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -0.2902 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -2.2232 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -2.6108 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 1.6160 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 1.3870 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 1.6445 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 2.7150 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6442 1.3808 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 16 15 1 0 17 16 1 0 17 9 2 0 18 8 2 0 19 18 1 0 19 5 1 0 20 4 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 24 1 1 0 24 20 2 0 25 2 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 21 1 0 40 23 1 0 M END > (1573) FZ9_3WF6_A_402 > (1573) -643053.9457152718 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 -0.2622 -1.4172 -2.1038 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -0.1627 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 0.1690 -2.3512 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 -0.2380 -3.9001 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 0.8116 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 0.3396 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 2.1677 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 3.0583 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 2.5980 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 1.2302 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 0.8383 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -0.3458 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 -0.3927 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -1.5085 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -1.3709 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -2.7710 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -3.8701 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -3.7438 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -4.9466 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -2.4662 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -2.3266 1.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -1.2184 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 0.0042 1.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -1.4636 0.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -0.3993 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -0.6100 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 0.4683 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 0.2147 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -1.1064 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -2.1373 0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -1.8959 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.8596 0.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 1.0026 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 2.3631 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 3.4541 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 4.7209 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 4.8454 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 3.8166 1.8331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 2.6098 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.7126 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 2.5124 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 4.1187 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 3.3023 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 1.5862 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -0.4094 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -2.8770 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -4.8490 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -4.8420 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -5.0917 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -5.8393 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -3.1745 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 1.4722 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 1.0205 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9462 -1.3566 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -2.7567 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 3.2882 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 5.5930 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 5.8139 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.7947 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 26 1 0 31 30 2 0 32 25 1 0 33 32 2 0 33 23 1 0 34 33 1 0 35 34 2 0 36 35 1 0 37 36 2 0 38 37 1 0 39 38 2 0 39 34 1 0 40 6 1 0 41 7 1 0 42 8 1 0 43 9 1 0 44 11 1 0 45 15 1 0 46 16 1 0 47 17 1 0 48 19 1 0 49 19 1 0 50 19 1 0 51 21 1 0 52 27 1 0 53 28 1 0 54 29 1 0 55 31 1 0 56 35 1 0 57 36 1 0 58 37 1 0 59 39 1 0 M END > (1574) FZW_6HEY_A_1000 > (1574) -1153606.738929105 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 0.4623 1.9091 -1.6177 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 1.1463 -2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.8915 -3.2801 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 1.0479 -3.4884 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.1758 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -0.1778 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 -1.3451 -2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -2.5386 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 -2.5528 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -1.3673 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -1.4244 -0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -0.5028 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 -0.7543 1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 0.7582 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 0.7525 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 1.9570 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 3.1397 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 3.1648 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 4.4742 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 1.9456 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.9802 1.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 1.0012 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -0.2626 1.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 1.3622 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 2.6500 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 2.8159 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 1.6847 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 0.4711 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 0.2810 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 -0.9879 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.2022 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -2.5932 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -3.6066 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -4.9070 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -5.1444 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -4.1933 1.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.9549 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 0.7418 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.3227 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -3.4637 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -3.4860 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -2.3261 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -0.1682 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9823 1.9534 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 4.0705 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 4.4912 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 4.6638 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 5.2881 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 2.9141 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 3.5128 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 3.7923 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 1.7836 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -3.3497 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -5.7197 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -6.1416 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -2.2122 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 29 1 0 31 30 2 0 31 23 1 0 32 31 1 0 33 32 2 0 34 33 1 0 35 34 2 0 36 35 1 0 37 36 2 0 37 32 1 0 38 6 1 0 39 7 1 0 40 8 1 0 41 9 1 0 42 11 1 0 43 15 1 0 44 16 1 0 45 17 1 0 46 19 1 0 47 19 1 0 48 19 1 0 49 21 1 0 50 25 1 0 51 26 1 0 52 27 1 0 53 33 1 0 54 34 1 0 55 35 1 0 56 37 1 0 M END > (1575) G0K_6HEV_A_1000 > (1575) -1094910.0854896097 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 2.8969 2.8610 1.3976 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 2.5520 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 3.5688 0.4117 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 2.5795 2.3118 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 1.2215 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 0.2475 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.9670 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -0.2822 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.2670 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -1.0054 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -1.9238 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -3.1962 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -3.8168 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -3.7305 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -2.8680 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -5.0881 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -5.5496 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -4.6982 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 -5.2361 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -3.3302 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -2.4516 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -1.1162 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -0.5480 0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4380 -0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 0.8714 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 1.6267 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.9874 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.7425 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 3.0365 -1.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 3.6409 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 2.9907 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 1.5235 -0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 0.7661 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 1.4409 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 0.7287 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4002 1.4234 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5098 2.7253 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 3.3989 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 2.8126 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 0.4642 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 1.7364 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 -0.4917 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 -2.2381 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.5694 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -1.8212 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -5.7644 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -6.6046 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -4.7931 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 -5.0287 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -6.3127 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -2.8441 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -0.0645 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 1.2911 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 4.6981 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 3.5114 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 -0.3334 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3157 0.9171 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 4.4603 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 3.3849 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 25 1 0 33 32 2 0 33 23 1 0 34 33 1 0 35 34 2 0 36 35 1 0 37 36 2 0 38 37 1 0 39 38 2 0 39 34 1 0 40 6 1 0 41 7 1 0 42 8 1 0 43 9 1 0 44 11 1 0 45 15 1 0 46 16 1 0 47 17 1 0 48 19 1 0 49 19 1 0 50 19 1 0 51 21 1 0 52 27 1 0 53 28 1 0 54 30 1 0 55 31 1 0 56 35 1 0 57 36 1 0 58 38 1 0 59 39 1 0 M END > (1576) G0N_6HEU_A_1000 > (1576) -1153606.1858597274 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -1.1565 -0.9092 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -0.4148 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.0185 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 -2.2755 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 0.6354 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -0.9964 0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.3718 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -2.6561 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -3.3189 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -0.5471 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 1.0965 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 0.6990 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -1.7290 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 0.5175 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 0.4025 0.3602 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 1.7595 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 1.0077 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 1.3065 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 0.9799 0.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 1.4240 -1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2105 0.7700 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6142 1.4176 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 1.3164 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 0.0882 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 -0.0054 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -0.8528 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 1.0756 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 1.0602 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -3.7087 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -3.1300 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -3.2941 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -4.3087 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -1.0907 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 1.8970 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -2.0739 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -0.4597 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6009 2.1977 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 0.6000 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3432 -0.3017 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9796 1.2961 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9721 2.3906 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3460 0.7813 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 2.0460 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 1.7773 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -0.3483 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 -0.4803 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8215 0.8212 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -0.5949 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 -1.9136 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 2 0 6 2 1 0 7 3 1 0 8 4 2 0 9 4 1 0 10 6 2 0 11 5 1 0 12 7 1 0 13 8 1 0 13 7 2 0 14 11 2 0 14 10 1 0 15 12 1 0 16 12 2 0 17 14 1 0 18 15 1 0 19 17 1 0 20 17 2 0 21 18 1 0 22 21 1 0 22 18 1 0 23 19 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 24 1 0 27 3 1 0 28 5 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 13 1 0 36 15 1 0 37 18 1 0 38 19 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 22 1 0 43 23 1 0 44 23 1 0 45 24 1 0 46 25 1 0 47 25 1 0 48 26 1 0 49 26 1 0 M END > (1577) G11_3IPH_A_361 > (1577) -708809.3676950033 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 1.5329 -1.1092 2.4459 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -2.1117 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -2.0080 2.4967 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -3.2493 2.3833 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -2.0403 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 -1.1325 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -2.8309 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 -2.7240 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -1.8257 -2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 -1.0113 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -0.0691 -2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -0.4202 -3.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 1.1927 -1.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.7952 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 1.5506 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 2.6615 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 3.2127 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 2.9322 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 3.5042 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 2.1016 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 1.7495 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4275 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 2.7454 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 2.4269 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 1.0760 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 0.7614 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 0.0700 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -1.2593 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -1.5579 -0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -0.5190 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 -0.8885 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 0.0177 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 -0.3667 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1979 -0.2924 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -0.5346 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -3.5270 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -3.3442 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.7411 -3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 1.7585 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 0.9321 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 2.8833 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 3.8660 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 4.5084 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 2.8857 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 3.5758 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -0.3528 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 3.7816 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 3.1881 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -2.0905 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 -1.8789 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6329 1.0370 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8198 0.3942 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3304 -1.3440 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2104 -1.2199 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6985 0.5197 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 2 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 23 2 0 25 24 1 0 26 25 1 0 27 25 2 0 27 22 1 0 28 27 1 0 29 28 2 0 30 29 1 0 30 26 2 0 31 30 1 0 32 31 1 0 33 32 1 0 34 33 1 0 34 32 1 0 35 6 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 28 1 0 50 31 1 0 51 32 1 0 52 33 1 0 53 33 1 0 54 34 1 0 55 34 1 0 M END > (1578) G17_4I5H_A_401 > (1578) -1002957.3440896079 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0473 1.4665 -0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6577 0.0903 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8541 -0.9919 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6060 -0.8760 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1205 0.5475 0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5476 0.7390 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 1.6972 1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -2.2912 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -1.7977 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 1.5020 -0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 0.1052 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 0.0467 -0.1019 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 2.2416 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -0.0809 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -0.8161 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -1.0753 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 0.7183 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 1.8054 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 0.3768 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 2.5764 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -2.3464 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -2.6470 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8016 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 12 2 1 0 1 13 1 6 2 14 1 6 3 15 1 1 4 16 1 6 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 M END > (1579) G2F_4MOF_A_802 > (1579) -446585.86651405354 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 3.1563 1.9250 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 3.1371 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 1.0577 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 1.3821 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 2.2426 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 1.9476 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0052 0.4396 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3093 -0.0972 -0.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 0.3476 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 1.4611 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -0.6006 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -0.2503 -0.9708 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3755 0.2776 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -1.6519 -0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -2.3164 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -3.0028 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -3.3396 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -2.7200 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -2.9567 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 2.6639 0.8357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 3.2782 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 2.0813 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 2.3081 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 0.0738 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.0372 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -0.1617 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 -0.7917 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -1.5482 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -0.0255 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -0.2769 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -1.5677 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -2.4975 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -4.0366 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -3.9976 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -3.9404 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -2.1097 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -3.5012 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -2.1004 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -3.4176 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -3.4927 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -1.9281 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 2.2294 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 2.5027 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 3.6680 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1580) G39_2YA8_A_1777 > (1580) -601761.812103474 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -3.1591 1.9210 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 1.0522 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 3.1338 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 1.3798 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 2.2416 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 1.9487 0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0044 0.4410 -0.0231 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3091 -0.0936 0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 0.3517 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 1.4647 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -0.5947 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -0.2500 0.9712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3766 0.2758 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -1.6514 0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -2.3173 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -3.3409 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -3.0037 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -2.9570 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -2.7218 -1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 2.6662 -0.8357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 3.2768 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 2.0803 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 2.3097 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.0744 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -1.0332 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -0.7852 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -1.5428 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.1548 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -0.0244 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -0.2798 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -1.5695 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -3.9993 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -3.9412 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -2.4988 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -4.0378 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 -3.4179 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -3.4928 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -1.9283 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -3.5033 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -2.1027 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -2.1110 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 2.2321 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 2.5058 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 3.6701 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1581) G39_3CL0_A_800 > (1581) -601760.5279270993 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -3.1566 1.9255 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 3.1380 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 1.0589 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 1.3816 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 2.2418 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 1.9476 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0050 0.4397 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3091 -0.0964 0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 0.3491 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 1.4626 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.5986 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.2502 0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3760 0.2773 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -1.6518 0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -2.3171 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -3.3405 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -3.0036 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -2.9602 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -2.7212 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 2.6639 -0.8371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 3.2774 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 2.0795 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 2.3086 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 0.0732 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -1.0364 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -1.5439 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -0.1568 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -0.7947 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -0.0249 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -0.2770 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -1.5690 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -3.9993 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -3.9405 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -2.4970 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -4.0369 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -3.4956 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 -1.9322 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 -3.4231 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -2.1024 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -2.1101 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -3.5026 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 2.2303 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 2.5019 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 3.6681 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1582) G39_3TI6_A_801 > (1582) -601759.2404049971 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7374 2.6138 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 3.8088 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 1.8549 -0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.5826 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 0.9106 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 -0.5902 1.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6778 -1.1546 0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9234 -0.9316 -0.5436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -1.8217 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -2.8741 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -1.3886 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.4543 -0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1624 1.0143 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -0.8339 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.1782 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 1.1063 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 -1.1909 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -2.3812 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 2.0223 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.8346 2.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 1.0611 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 1.4304 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -1.1198 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -2.2393 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 0.0463 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 -1.6097 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.9365 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 -0.3179 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -0.8402 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 1.5505 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 0.0747 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 0.8415 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 1.6466 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -1.5376 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -0.6890 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -2.0559 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -3.1015 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -2.8750 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 1.5498 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 2.2882 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 2.9375 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -0.7267 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -0.1617 3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -1.7890 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1583) G39_4B7J_A_1470 > (1583) -601759.9147941818 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7370 2.6139 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 3.8088 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 1.8556 -0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.5819 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 0.9089 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -0.5924 1.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6778 -1.1552 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9232 -0.9313 -0.5456 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -1.8205 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -2.8729 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 -1.3868 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.4542 -0.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1626 1.0143 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -0.8339 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -0.1780 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -1.1901 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 1.1073 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 2.0245 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -2.3804 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -0.8394 2.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 1.0605 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 1.4272 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.1220 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -2.2400 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 0.0469 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 -1.6150 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 -1.9294 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -0.3150 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -0.8394 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.5511 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 0.0738 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -1.5370 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -0.6877 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 0.8436 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 1.6461 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 2.9390 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 1.5524 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 2.2915 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 -2.0549 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -3.1005 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -2.8743 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.7294 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -0.1688 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -1.7948 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1584) G39_4B7R_D_801 > (1584) -601759.1176075841 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -3.1611 -1.9201 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -3.1326 0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -1.0522 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -1.3783 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -2.2401 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -1.9490 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0037 -0.4415 0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3088 0.0910 -0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -0.3554 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -1.4677 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 0.5891 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 0.2500 -0.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3777 -0.2746 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 1.6513 -0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 2.3184 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 3.3416 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 3.0058 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 2.9633 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 2.7222 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -2.6667 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -3.2753 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -2.0772 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -2.3110 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -0.0738 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 1.0301 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 0.1483 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 0.7778 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 1.5381 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 0.0237 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 0.2811 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 1.5713 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 4.0005 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 3.9415 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 2.4993 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 4.0388 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 3.4251 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 3.5004 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 1.9356 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 3.5037 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 2.1037 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 2.1109 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -2.2341 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -2.5052 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -3.6708 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1585) G39_4CPY_B_1470 > (1585) -601756.2941601434 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7382 2.6131 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 3.8081 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 1.8542 -0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 1.5817 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 0.9084 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.5926 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6773 -1.1554 0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9224 -0.9322 -0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.8204 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -2.8714 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -1.3868 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -0.4539 -0.5944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1626 1.0146 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.8335 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 -0.1775 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 1.1070 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -1.1901 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -2.3785 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 2.0231 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -0.8385 2.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 1.0592 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 1.4271 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.1228 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -2.2401 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.0458 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -1.9348 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.3162 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -1.6071 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -0.8388 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 1.5516 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 0.0755 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 0.8423 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.6471 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 -1.5391 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 -0.6876 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -2.8724 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 -2.0508 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -3.0993 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.2890 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 2.9383 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 1.5507 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.7288 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -0.1672 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -1.7936 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1586) G39_4GZT_A_501 > (1586) -601756.9184670093 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 1.7376 2.6136 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 1.8543 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 3.8086 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 1.5827 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 0.9106 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -0.5909 -1.5786 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6779 -1.1543 -0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9233 -0.9311 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -1.8213 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -2.8735 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -1.3886 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.4538 0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1626 1.0147 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -0.8334 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 -0.1781 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 1.1067 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -1.1910 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -2.3801 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 2.0235 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -0.8382 -2.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 1.0628 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 1.4291 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -1.1199 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -2.2391 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 0.0471 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -1.9335 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 -0.3173 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -1.6146 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -0.8395 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 1.5510 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 0.0744 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 0.8424 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 1.6461 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -1.5391 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -0.6889 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -3.1013 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -2.8732 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 -2.0535 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 1.5510 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 2.2905 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 2.9380 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -1.7938 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.7282 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -0.1680 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1587) G39_4HZZ_A_509 > (1587) -601759.1116660858 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -3.1596 -1.9208 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -3.1330 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -1.0520 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 -1.3802 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -2.2430 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -1.9497 -0.0173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0039 -0.4419 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3085 0.0929 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -0.3516 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -1.4644 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 0.5959 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 0.2497 -0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3772 -0.2757 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 1.6510 -0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 2.3173 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 3.3395 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 3.0055 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 2.9630 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 2.7187 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -2.6675 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -3.2779 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -2.0828 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 -2.3100 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -0.0760 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 1.0326 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 0.7986 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 1.5383 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 0.1511 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 0.0241 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 0.2805 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 1.5696 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 3.9984 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 3.9395 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 2.4995 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 4.0385 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 3.4247 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 3.5001 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 1.9353 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 2.0998 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 2.1074 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 3.4993 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -2.2327 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -2.5083 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -3.6713 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1588) G39_4K1K_B_510 > (1588) -601759.1838495611 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -3.1549 1.9253 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 3.1376 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.0580 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 1.3822 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 2.2416 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 1.9467 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0062 0.4386 -0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3102 -0.0980 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 0.3465 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 1.4596 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -0.6009 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.2507 0.9711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3745 0.2783 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -1.6524 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -2.3154 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -3.3411 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -2.9987 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -2.9482 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -2.7242 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 2.6621 -0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 3.2775 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 2.0792 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 2.3078 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 0.0720 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -1.0377 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -1.5527 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 -0.1658 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -0.7827 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.0266 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -0.2753 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -1.5662 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -3.9966 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 -3.9441 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -2.4936 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -4.0336 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -3.4090 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -3.4821 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -1.9186 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -3.5069 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -2.1028 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -2.1163 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 2.2275 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 2.5003 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 3.6664 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1589) G39_4MWQ_A_513 > (1589) -601759.5725751752 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 1.7394 2.6124 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.8534 0.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 3.8076 0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 1.5809 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 0.9056 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -0.5953 -1.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6763 -1.1560 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9214 -0.9326 0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 -1.8199 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 -2.8703 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -1.3863 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -0.4527 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1625 1.0156 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -0.8325 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -0.1764 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 1.1088 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 -1.1885 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -2.3784 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 2.0254 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -0.8412 -2.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.0553 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.4235 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.1268 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -2.2406 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 0.0455 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -1.9314 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -0.3150 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.6104 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 -0.8362 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 1.5540 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 0.0757 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 0.8448 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 1.6481 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 -1.5359 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 -0.6861 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -2.8719 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -2.0526 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -3.0991 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.9395 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 1.5525 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 2.2933 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.7295 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 -0.1712 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -1.7969 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1590) G39_4MWW_A_513 > (1590) -601761.8630234498 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 1.7382 2.6134 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 1.8543 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 3.8084 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 1.5821 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 0.9089 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -0.5923 -1.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6775 -1.1549 -0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9228 -0.9316 0.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 -1.8209 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -2.8725 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -1.3882 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -0.4535 0.5944 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1624 1.0150 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.8332 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -0.1777 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -1.1902 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 1.1076 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 2.0240 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -2.3792 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -0.8393 -2.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 1.0605 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 1.4272 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -1.1221 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -2.2396 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 0.0466 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -1.9342 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.3171 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 -1.6122 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -0.8386 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 1.5519 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 0.0743 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -1.5385 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 -0.6879 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 0.8438 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 1.6470 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 2.2902 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 2.9390 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 1.5517 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 -2.8724 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -2.0525 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -3.1004 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.1694 -3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -1.7951 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.7288 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1591) G39_4QN7_B_508 > (1591) -601756.4941305261 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7387 2.6127 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 3.8078 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 1.8536 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 1.5813 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 0.9069 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -0.5940 1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6767 -1.1556 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9217 -0.9324 -0.5488 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -1.8198 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -2.8697 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 -1.3871 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -0.4532 -0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1629 1.0153 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -0.8331 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -0.1770 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 1.1073 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.1895 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -2.3781 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 2.0246 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -0.8400 2.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.0571 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.4251 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.1250 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -2.2403 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 0.0457 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -1.9306 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.3155 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -1.6144 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -0.8372 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 1.5531 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 0.0762 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 0.8423 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 1.6466 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -1.5382 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -0.6869 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -2.8720 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -2.0508 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -3.0988 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 2.2917 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 2.9390 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 1.5525 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -1.7956 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -0.7291 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.1696 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1592) G39_4WA4_A_501 > (1592) -601756.3708796533 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 3.1554 1.9267 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 1.0602 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 3.1391 0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 1.3825 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 2.2423 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 1.9474 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0056 0.4394 0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3095 -0.0972 -0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.3473 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 1.4603 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 -0.6007 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -0.2503 -0.9702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3756 0.2780 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -1.6519 -0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.3166 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -3.3408 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -3.0022 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 -2.9581 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -2.7222 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 2.6634 0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 3.2781 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 2.0804 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.3082 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 0.0732 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -1.0369 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -0.7982 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -1.5454 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 -0.1585 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -0.0255 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -0.2761 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.5682 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -3.9990 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 -3.9412 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -2.4952 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -4.0355 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.9299 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -3.4208 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -3.4934 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -2.1024 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 -2.1124 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 -3.5041 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 2.2286 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 2.5021 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 3.6675 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1593) G39_4X49_A_801 > (1593) -601761.1506162995 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 3.1559 -1.9255 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -1.0582 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -3.1380 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -1.3820 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -2.2421 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 -1.9474 0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0056 -0.4394 -0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3096 0.0969 0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -0.3472 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -1.4599 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 0.6006 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 0.2504 0.9708 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3755 -0.2777 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.6520 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 2.3162 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 3.3399 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 3.0020 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 2.9556 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 2.7207 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 -2.6636 -0.8358 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -3.2778 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -2.0803 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -2.3082 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 -0.0732 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 1.0365 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 0.7984 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 1.5452 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 0.1583 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.0258 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 0.2766 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 1.5673 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 3.9970 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 3.9416 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.4963 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 4.0359 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 1.9269 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 3.4182 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 3.4898 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 2.1121 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 3.5022 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 2.0996 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -2.2283 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 -2.5034 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -3.6676 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1594) G39_4YW5_B_801 > (1594) -601760.8314901381 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 1.7387 2.6136 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 1.8543 0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 3.8086 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 1.5826 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 0.9097 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -0.5917 -1.5785 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6774 -1.1544 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9229 -0.9312 0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.8220 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -2.8747 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -1.3893 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 -0.4530 0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1620 1.0154 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.8325 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.1776 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 1.1087 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 -1.1901 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8554 -2.3820 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 2.0250 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -0.8389 -2.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 1.0615 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 1.4279 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 -1.1213 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -2.2391 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 0.0470 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -1.6122 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -1.9363 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 -0.3184 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -0.8382 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 1.5521 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 0.0728 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 0.8463 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 1.6477 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 -1.5351 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 -0.6887 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 -2.0585 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -3.1029 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -2.8744 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 2.2914 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 2.9399 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1479 1.5524 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.7283 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -0.1688 -3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -1.7946 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 6 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1595) G39_5NZ4_B_503 > (1595) -601759.1187773816 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7383 2.6131 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 3.8082 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 1.8544 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.5815 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 0.9075 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -0.5934 1.5773 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6771 -1.1555 0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9224 -0.9320 -0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -1.8209 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -2.8727 0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -1.3872 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -0.4535 -0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1624 1.0149 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.8334 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -0.1774 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 1.1082 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -1.1892 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -2.3794 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 2.0254 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -0.8389 2.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 1.0577 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 1.4261 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -1.1241 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 -2.2402 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.0461 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -1.9326 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -0.3160 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 -1.6110 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -0.8380 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.5525 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 0.0740 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 0.8450 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.6470 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -1.5363 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.6866 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 -2.0539 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -3.0996 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -2.8734 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 2.9404 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 1.5537 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 2.2915 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -0.7289 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -0.1677 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 -1.7941 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1596) G39_5NZF_B_503 > (1596) -601760.9730398515 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -1.7358 2.6138 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.8086 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 1.8555 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 1.5817 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 0.9095 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -0.5920 1.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6782 -1.1553 0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9235 -0.9310 -0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.8195 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -2.8716 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -1.3851 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.4552 -0.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1631 1.0134 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -0.8350 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 -0.1783 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 1.1056 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -1.1905 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -2.3792 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 2.0239 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -0.8397 2.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 1.0619 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 1.4278 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.1208 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.2402 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 0.0473 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.3133 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -1.6128 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 -1.9275 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -0.8410 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 1.5497 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 0.0755 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 0.8402 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 1.6445 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.5393 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 -0.6876 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -2.0517 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -3.0993 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -2.8739 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 1.5521 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 2.2920 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 2.9377 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -1.7952 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.7302 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -0.1692 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 1 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 6 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1597) G39_6EKS_A_908 > (1597) -601760.7116072242 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -3.1589 1.9233 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 1.0565 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 3.1362 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 1.3794 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 2.2401 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 1.9480 0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0043 0.4402 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3089 -0.0935 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 0.3531 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 1.4659 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -0.5921 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -0.2502 0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3770 0.2758 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -1.6517 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -2.3183 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -3.3416 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -3.0054 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 -2.9623 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 -2.7222 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.6643 -0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 3.2755 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 2.0768 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 2.3102 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 0.0725 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -1.0329 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -0.7924 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -1.5359 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -0.1464 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.0240 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.2788 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -1.5709 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -4.0006 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -3.9414 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -2.4990 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -4.0385 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -3.4242 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 -3.4988 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -1.9344 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -2.1108 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -3.5037 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -2.1039 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 2.2314 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 2.5018 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 3.6686 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 16 1 0 20 6 1 0 21 5 1 0 22 5 1 0 6 23 1 1 7 24 1 6 25 8 1 0 26 11 1 0 27 11 1 0 28 11 1 0 12 29 1 1 30 13 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 20 1 0 M CHG 2 3 -1 20 1 M END > (1598) G39_6HG5_A_511 > (1598) -601760.0465562111 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 0.2065 -1.4752 -0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1288 -2.1209 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.0005 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0402 -1.8814 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 0.4325 -0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3594 0.8728 0.6744 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 1.3532 0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3685 2.6445 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 0.7778 -0.7137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7973 -0.4579 -1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.7174 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 0.1629 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -2.1779 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -2.5323 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -1.0108 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -1.5608 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 0.4751 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 1.3886 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 3.0050 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 1.4535 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 1.7409 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.1720 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -0.7630 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 1 13 1 6 14 2 1 0 3 15 1 1 16 4 1 0 5 17 1 6 7 18 1 1 19 8 1 0 9 20 1 6 21 11 1 0 22 11 1 0 23 12 1 0 M END > (1599) G3F_3PL8_A_903 > (1599) -446591.3050748461 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 0.2084 -1.4746 -0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1315 -2.1198 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -1.0015 0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0375 -1.8838 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 0.4310 -0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3602 0.8699 0.6746 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 1.3534 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3718 2.6441 -0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.7793 -0.7133 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7979 -0.4564 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 0.7196 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.1646 1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -2.1774 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.5301 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -1.0115 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 -1.5642 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 0.4731 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 1.3895 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 3.0038 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 1.4555 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 1.7434 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 0.1752 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -0.7616 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 1 13 1 6 14 2 1 0 3 15 1 1 16 4 1 0 5 17 1 6 7 18 1 1 19 8 1 0 9 20 1 6 21 11 1 0 22 11 1 0 23 12 1 0 M END > (1600) G3F_4MIG_C_802 > (1600) -446588.44272728567 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 7.8838 1.2524 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.2994 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.8535 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 0.7456 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.0569 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -1.1513 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -1.8595 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 0.5236 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -0.1862 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -1.3938 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 0.3142 -1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.3160 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4840 -0.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -2.2595 -0.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -2.0594 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -3.1773 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -3.2600 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 -4.3253 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 0.2397 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 0.9202 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 0.2298 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 0.8788 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 0.4333 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0284 1.4903 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 2.5735 1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 2.1733 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 2.8568 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 2.2018 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 0.9735 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 3.1612 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 2.5930 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 1.5727 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.6871 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 0.2399 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.5082 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -2.7829 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 1.4376 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -4.8704 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 -4.1874 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 -0.5783 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 0.9540 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -0.7761 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 1.1471 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 1.8134 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 3.8537 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 2.7010 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 1 0 15 10 1 0 16 15 2 0 17 16 1 0 17 14 2 0 18 17 1 0 19 12 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 22 2 0 27 26 1 0 28 27 2 0 28 20 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 6 1 0 36 7 1 0 37 8 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 21 1 0 43 24 1 0 44 24 1 0 45 27 1 0 46 28 1 0 M END > (1601) G3R_4CWS_A_1224 > (1601) -809455.3339842749 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 5.4260 2.2468 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 2.2651 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 3.3574 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 4.6918 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 5.4187 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 1.0452 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 0.7559 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.5624 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -0.8706 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -2.2001 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -3.3624 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -3.5638 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -4.6957 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -5.6076 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -5.4249 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -4.3324 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -2.3981 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -1.3429 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.0402 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 0.2147 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 1.5058 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 1.7738 0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 1.0183 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 1.0921 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 0.3778 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 0.5513 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7806 1.4354 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 2.1467 0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.9856 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 3.2176 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 4.5931 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 5.2505 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 6.4212 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 4.8801 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 5.4925 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 0.2526 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -1.3511 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -2.8611 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -4.8859 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -6.1950 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -4.2228 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -3.4063 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 -1.5617 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 2.3841 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 1.7927 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -0.2771 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5219 0.0145 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8372 1.5944 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 2.5979 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 10 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 9 1 0 21 20 1 0 22 21 2 0 22 7 1 0 23 19 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 5 1 0 36 6 1 0 37 8 1 0 38 12 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 21 1 0 45 23 1 0 46 25 1 0 47 26 1 0 48 27 1 0 49 29 1 0 M END > (1602) G3Z_5MMP_A_301 > (1602) -787552.5141891846 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.6582 -1.1557 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5609 0.0962 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7672 1.3256 -0.0512 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0017 0.9823 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.3656 -1.2803 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1771 -0.2642 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -1.1186 1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -0.1608 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 1.8165 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -1.4049 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 0.2189 0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 -2.0261 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 0.3015 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 2.1157 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 1.7825 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 0.9507 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -0.7205 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 0.3675 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -1.2654 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.6892 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -0.6980 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 1.7582 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 1.0519 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 5 1 0 10 1 1 0 11 6 1 0 1 12 1 1 2 13 1 1 3 14 1 6 15 4 1 0 16 4 1 0 5 17 1 6 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 M END > (1603) G4D_1OFC_X_1979 > (1603) -384273.2292034616 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 4.1919 -1.5979 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 1.4682 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 0.7498 -0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 1.4249 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 0.1639 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -0.5229 -0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7474 -0.3281 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -0.0303 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.7372 1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -1.6733 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 1.1124 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 2.2466 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 2.4288 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 0.3556 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.3057 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 0.9229 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 2.0025 -0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 1.8645 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -0.3294 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -2.4022 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -1.9341 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -2.3538 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -1.8866 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 2.1181 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 1.7020 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -0.6942 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 -0.1260 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 -0.6308 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -2.0380 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 2.9749 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 3.3022 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 0.7423 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -0.5867 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -0.9043 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 2.7740 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -3.4516 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -2.5907 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 7 3 2 0 7 1 1 0 8 6 1 0 8 4 1 0 11 5 1 0 12 11 2 0 13 12 1 0 13 2 2 0 14 6 1 0 14 5 2 0 14 2 1 0 15 6 1 0 16 11 1 0 17 16 1 0 18 17 2 0 18 3 1 0 19 16 2 0 19 10 1 0 19 7 1 0 20 10 2 0 20 1 1 0 6 21 1 6 22 21 1 0 22 9 3 0 23 1 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 8 1 0 28 8 1 0 29 10 1 0 30 12 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 15 1 0 35 18 1 0 36 20 1 0 37 21 1 0 M END > (1604) G54_6DB3_A_4000 > (1604) -584380.3778173536 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -0.9466 -2.5730 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -3.9616 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -2.3056 0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.0738 -1.5204 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.6107 0.6977 1.7853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.2946 2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 0.6589 1.7783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 1.5876 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 2.1315 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 1.6103 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 2.0300 0.3974 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 3.0591 -0.6607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 3.0765 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 2.2211 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -3.5374 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.9858 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2544 -0.5299 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.8577 1.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9301 0.9312 1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -1.6726 -2.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -0.3926 0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1329 -1.4536 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -2.1201 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 0.1416 -1.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6204 1.5527 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.2180 -2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 0.1044 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -4.3551 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -3.1724 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -1.5930 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -0.4410 2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 2.5489 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 1.4766 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 3.6934 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -4.4136 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -3.0492 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 2.9314 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 0.8510 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 1.1602 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -0.7267 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -1.0906 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -0.2609 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -1.2881 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 0.3503 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 8 1 0 15 2 1 0 15 1 1 0 16 14 1 0 17 4 2 0 18 16 1 0 19 18 1 0 20 4 2 0 21 18 1 0 22 21 1 0 23 4 1 0 23 1 2 0 24 21 1 0 25 24 1 0 25 16 1 0 26 24 1 0 27 26 1 0 27 4 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 6 1 0 32 11 1 0 33 11 1 0 34 13 1 0 35 15 1 0 36 15 1 0 16 37 1 1 18 38 1 1 39 19 1 0 21 40 1 6 41 22 1 0 24 42 1 6 43 26 1 0 44 26 1 0 M END > (1605) G5A_3HY0_A_442 > (1605) -1114809.158897377 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 0.7111 -3.0623 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.2564 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.8126 0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 1.4616 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 0.7275 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 -0.6440 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 -1.2967 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -0.5722 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 0.8113 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.2227 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -2.5380 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -2.2848 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.9573 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -0.4626 -0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -0.1237 -0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.1228 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 2.0128 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 0.6751 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -0.2252 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -4.0827 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.2995 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 1.5963 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 3.1925 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 1.2475 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -1.2113 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 -2.3658 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 1.3698 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -3.1289 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -2.7009 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 1.8052 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 3.1799 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.6837 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 0.3001 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 0.1222 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -1.2519 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 1 0 11 1 2 0 12 1 1 0 13 12 2 0 14 13 1 0 14 10 2 0 15 13 1 0 15 2 1 0 16 2 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 15 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 16 1 0 31 16 1 0 32 18 1 0 33 18 1 0 34 19 1 0 35 19 1 0 M END > (1606) G5T_6HI1_A_1101 > (1606) -528213.2918342961 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 0.2715 -3.1708 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -0.4257 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 0.6302 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 1.4483 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -2.3606 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -0.4320 -0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0117 -0.4333 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -2.5953 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -0.5004 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 1.9323 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.9744 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -0.3669 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 2.2272 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 0.8940 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -1.0667 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 2.7166 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -0.0299 0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6712 1.4718 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 0.7752 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -1.2042 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -4.2462 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 0.3719 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -1.3629 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 0.5635 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 0.4699 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 1.5435 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 1.8683 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -2.8020 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -1.3876 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -3.2074 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -0.8090 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 3.3016 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 2.0002 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 1.4477 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -2.0410 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 2.9963 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.2100 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 3 1 0 6 2 1 0 8 1 1 0 10 3 1 0 11 7 2 0 11 5 1 0 13 10 1 0 13 4 1 0 14 12 2 0 15 12 1 0 15 9 2 0 17 11 1 6 17 6 1 0 17 4 1 0 17 2 1 0 18 16 1 0 18 14 1 0 19 18 2 0 19 9 1 0 20 9 1 0 20 8 2 0 20 7 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 6 29 1 6 30 8 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 16 1 0 37 19 1 0 M END > (1607) G62_6HI2_A_1101 > (1607) -542054.7286652966 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 0.2052 3.3731 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.4332 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 -3.0597 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -1.7361 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.2121 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 0.1273 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.9568 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 0.4452 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.9081 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 1.2805 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.6646 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 2.6925 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 1.3103 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.6367 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 0.4931 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -1.3369 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -2.1035 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -1.2886 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.3775 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 4.4453 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 0.1500 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 -1.0458 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -3.2912 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 -1.8674 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 0.5295 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 1.9942 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 -1.3000 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 3.1713 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 3.2182 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 1.1655 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -0.7218 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 -2.0564 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 -0.6758 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -1.9744 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -0.9812 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.2475 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 1 0 11 1 2 0 12 1 1 0 13 12 2 0 14 13 1 0 14 10 2 0 15 13 1 0 15 2 1 0 16 2 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 15 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 15 1 0 31 16 1 0 32 16 1 0 33 18 1 0 34 18 1 0 35 19 1 0 36 19 1 0 M END > (1608) G68_6HI9_A_1101 > (1608) -518144.92859384324 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 7.7207 1.4962 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8050 1.1702 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 1.7642 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 1.6073 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 1.0082 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.7999 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 0.7302 -1.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 0.3222 -1.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 0.3677 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 0.0199 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -0.3975 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 -0.7324 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 0.0973 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.2355 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -0.1525 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.6563 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.0124 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -0.0046 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.2975 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 0.8450 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 1.8893 0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 0.6287 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -1.6289 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.6358 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -2.3502 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -3.4509 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 2.4652 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9192 0.7999 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5997 1.5870 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0123 0.1106 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4885 1.7537 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5794 2.7574 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1122 1.1037 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 2.4858 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -0.4495 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -1.0506 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 0.4220 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.0794 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 0.0412 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 0.6489 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 1.0312 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 -0.2274 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -1.8901 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 -3.6677 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -4.4091 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -3.5143 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 -3.2605 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 4 2 1 0 5 1 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 6 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 16 14 1 0 16 12 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 20 2 0 22 4 1 0 22 20 1 0 23 19 2 0 24 23 1 0 25 24 2 0 25 17 1 0 26 25 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 11 1 0 36 12 1 0 37 13 1 0 38 15 1 0 39 15 1 0 40 15 1 0 41 18 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 26 1 0 46 26 1 0 47 26 1 0 M END > (1609) G6A_3E92_A_361 > (1609) -708057.1779033666 $$$$ RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 1.7082 0.8096 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 2.0452 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 2.6651 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 2.0265 0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 0.2216 -0.8062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -0.6258 -3.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 0.0825 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 0.7774 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 0.0526 0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 3.9190 0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 2.5561 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 2.8036 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 2.8254 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7406 3.6540 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 1.3788 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.4664 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 0.9330 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -0.4185 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 -0.7342 -0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 -2.0778 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 -1.3399 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -0.8939 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -1.7528 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 -2.6793 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -3.1017 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.6340 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 -2.5129 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -2.3439 1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 -2.3332 -0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.8780 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -1.4326 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -0.7998 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -1.0383 -3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.0708 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -1.4424 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 0.7922 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 -0.6634 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -0.9873 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 0.4867 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 4.3142 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 4.3955 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 3.2552 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 3.6260 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 3.2442 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 4.6895 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 0.7978 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 1.6049 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2371 -2.0855 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 -2.7141 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0989 -2.4658 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -2.3959 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -2.9770 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -3.7261 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -1.5710 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -0.7763 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 1 1 0 7 6 1 0 7 1 1 0 8 5 1 0 8 4 2 0 9 8 1 0 10 3 2 0 11 2 1 0 12 11 3 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 18 1 0 22 21 2 0 22 16 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 27 1 0 30 26 1 0 31 30 2 0 31 23 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 6 1 0 36 7 1 0 37 7 1 0 38 9 1 0 39 9 1 0 40 10 1 0 41 10 1 0 13 42 1 6 43 14 1 0 44 14 1 0 45 14 1 0 46 16 1 0 47 17 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 21 1 0 52 24 1 0 53 25 1 0 54 30 1 0 55 31 1 0 M CHG 2 10 1 29 -1 M END > (1610) G6Y_6DE4_B_202 > (1610) -862552.0702482618 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 4.4097 -2.7564 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -3.6714 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -3.1907 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -1.8513 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -1.4714 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -4.1444 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -3.7653 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -2.4187 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -2.0912 -0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -0.8795 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 0.2424 0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 1.4206 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 2.5191 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 2.4347 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 1.7472 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 1.1811 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 1.5943 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 2.1244 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 1.9107 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 1.1164 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 0.9373 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 0.7724 0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 2.8789 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 3.0415 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 3.8211 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.6520 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 0.5266 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -0.7735 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -1.6903 -0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 -0.9859 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 0.3650 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -2.0509 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -3.3535 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -2.1984 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -1.0828 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -0.4319 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -5.1825 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -4.5165 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -2.8670 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1169 3.3915 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 1.1462 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 1.7787 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 0.1685 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 1.0508 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 2.4256 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 0.5662 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 3.3197 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 3.2227 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 4.7241 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 4.1166 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0626 -1.4005 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 1.0996 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 3 0 23 18 1 0 24 23 2 0 24 14 1 0 25 24 1 0 26 12 2 0 27 26 1 0 28 27 2 0 28 10 1 0 29 28 1 0 30 29 2 0 31 30 1 0 31 27 1 0 32 1 1 0 33 1 1 0 34 1 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 9 1 0 40 13 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 19 1 0 46 20 1 0 47 23 1 0 48 25 1 0 49 25 1 0 50 25 1 0 51 30 1 0 52 31 1 0 M END > (1611) G73_4I2P_A_601 > (1611) -846225.909056011 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 2.1077 3.0352 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 4.3012 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -1.5445 -0.6579 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0346 -1.8644 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -1.7040 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4365 -2.0301 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -0.9807 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -0.1399 2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -1.8581 1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.0908 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 0.8704 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 1.6020 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 2.5553 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 3.2134 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -1.2528 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -1.9833 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -2.0300 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -1.9726 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -1.8798 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -1.8217 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -1.8687 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 0.2668 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.2019 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -0.7558 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -1.8536 -1.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4830 -2.0641 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 4.5071 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 5.1438 -0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 2.1171 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 4.6514 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -2.1734 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -2.8828 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -1.1764 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 -2.6577 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 -0.7443 3.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 0.1994 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 0.7233 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 0.5886 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 1.8904 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 3.5921 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 -1.9491 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -1.2242 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -0.2601 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 -2.1069 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -2.0055 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -1.8382 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -1.7244 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -1.6940 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 6.1490 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 5 4 1 0 8 7 1 0 9 7 2 0 10 3 1 0 11 10 2 0 13 12 1 0 14 1 1 0 15 5 1 0 16 6 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 12 2 0 22 10 1 0 23 14 1 0 23 13 2 0 23 11 1 0 24 22 1 0 24 7 1 0 24 5 1 0 25 21 1 0 25 3 1 0 26 6 3 0 27 14 2 0 28 27 1 0 28 2 1 0 29 1 1 0 30 2 1 0 3 31 1 1 32 4 1 0 33 4 1 0 5 34 1 1 35 8 1 0 36 8 1 0 37 8 1 0 38 11 1 0 39 12 1 0 40 13 1 0 41 15 1 0 42 15 1 0 43 15 1 0 44 17 1 0 45 18 1 0 46 19 1 0 47 20 1 0 48 25 1 0 49 28 1 0 M END > (1612) G7V_6DDI_A_301 > (1612) -753531.4642166061 $$$$ RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 -5.1631 -1.2091 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 1.0627 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 0.5507 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 1.5920 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 0.3144 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 0.8329 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -1.2710 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -1.7673 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -0.9734 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.0778 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -3.4776 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -3.4956 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -2.0738 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -1.2727 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 1.1462 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 2.4161 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 3.5513 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 3.4359 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -1.6096 3.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 2.1924 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 1.0467 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -0.1881 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 3.6376 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 0.0432 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -0.6402 2.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -4.1681 -0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -1.4109 -0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 0.0487 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -4.1875 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 2.7035 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 0.8665 -2.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -1.7865 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 2.4062 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 1.3312 -1.1728 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.2411 -1.5178 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 -2.0936 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 0.9585 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 0.3136 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 1.9070 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 2.4637 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 1.8532 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -2.7659 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -1.3292 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -4.0680 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 4.5323 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 4.3311 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 -1.9697 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -1.1556 4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 -2.4618 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 2.1074 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 0.0696 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8974 0.0098 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 -0.5511 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 3.3874 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 4.2247 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 4.2247 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 0.4277 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 0.2734 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -5.1908 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -3.6614 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 4 2 1 0 6 5 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 7 1 0 11 10 2 0 13 12 1 0 14 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 20 18 1 0 21 15 1 0 21 20 2 0 22 2 1 0 22 1 1 0 24 7 2 0 24 6 1 0 25 19 1 0 25 3 1 0 25 1 1 0 26 12 2 0 26 11 1 0 27 13 2 0 27 10 1 0 28 15 1 0 28 14 1 0 29 12 1 0 32 14 2 0 33 23 1 0 33 16 1 0 34 31 2 0 34 30 2 0 34 5 1 0 34 2 1 0 35 1 1 0 36 1 1 0 37 3 1 0 38 3 1 0 39 4 1 0 40 4 1 0 41 6 1 0 42 8 1 0 43 9 1 0 44 11 1 0 45 17 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 19 1 0 50 20 1 0 51 21 1 0 52 22 1 0 53 22 1 0 54 23 1 0 55 23 1 0 56 23 1 0 57 24 1 0 58 28 1 0 59 29 1 0 60 29 1 0 M END > (1613) G8B_6HK3_A_401 > (1613) -1205345.6089784508 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 4.6234 -2.1410 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -0.6703 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -2.4955 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 1.8304 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 0.0806 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 2.3313 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 1.5509 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 1.7833 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 1.0703 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -0.1634 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 0.5892 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -1.6218 -0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 0.4820 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -0.7973 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -0.3366 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 0.1318 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 2.5623 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -1.6201 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 -1.8623 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -1.1509 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -2.8892 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -0.4799 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -3.5261 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 2.2341 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 3.3890 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 2.5380 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 1.2548 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 0.4004 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -0.0388 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.4754 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 1.1829 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -2.1917 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 -2.6169 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -1.3345 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 2 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 5 1 0 11 10 1 0 11 7 2 0 12 3 1 0 13 4 1 0 14 1 1 0 15 13 1 0 15 12 2 0 16 15 1 0 16 14 2 0 17 4 2 0 18 2 1 0 19 18 2 0 20 19 1 0 20 10 2 0 21 1 1 0 22 2 1 0 23 3 1 0 24 6 1 0 25 6 1 0 26 8 1 0 27 9 1 0 28 11 1 0 29 13 1 0 30 14 1 0 31 16 1 0 32 18 1 0 33 19 1 0 34 20 1 0 M END > (1614) G8H_6HK6_H_401 > (1614) -528109.5418893326 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 5.5333 2.3663 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -1.5265 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -0.6203 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -0.9856 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -0.0963 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 1.1946 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 1.5760 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 0.6890 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 1.4012 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 2.6501 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -1.2339 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 1.1017 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -0.1275 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 -1.4146 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.1734 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 2.5507 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.0624 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -1.1526 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -2.3946 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -2.3104 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -3.3896 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -2.8842 -0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 2.7622 0.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -1.1728 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 2.2866 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 2.4049 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -3.4899 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.1765 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 3.4000 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 2.1438 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 1.6973 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -1.9771 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 -0.4295 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 1.8816 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 1.0049 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 3.4805 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -2.1947 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 -1.2185 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 -1.7949 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -2.1619 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 3.5928 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 1.9045 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 2.3387 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 0.1172 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -4.4315 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -3.4153 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 3.5825 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 13 12 1 0 13 11 2 0 15 12 2 0 17 15 1 0 18 17 2 0 18 11 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 2 1 0 23 10 1 0 23 7 1 0 24 20 1 0 24 2 2 0 25 12 1 0 25 1 1 0 26 16 1 0 26 15 1 0 27 19 2 0 28 13 1 0 28 14 1 0 29 1 1 0 30 1 1 0 31 1 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 14 1 0 39 14 1 0 40 14 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 21 1 0 46 22 1 0 47 23 1 0 M END > (1615) G8K_6O5M_B_506 > (1615) -801760.6778669087 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -2.5688 0.2354 0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 2.1414 0.5348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 2.4158 0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.5162 0.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 2.4377 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -1.7134 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -2.5481 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -0.3286 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -1.5318 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -0.2442 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -0.7894 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 0.7159 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.1601 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 1.0521 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 -0.3567 -1.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 0.9991 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 1.7501 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -1.9564 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -0.3036 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 0.2738 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -0.5539 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 3.4223 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -3.5034 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -2.1370 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -3.6216 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 0.3094 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -1.7573 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.2335 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 0.1182 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 -0.8290 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 -1.7973 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 0.7478 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.7297 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 1.1509 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8655 -0.2249 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.6529 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.1080 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 7 6 2 0 8 6 1 0 9 4 1 0 12 10 1 0 12 1 1 0 13 11 1 0 13 1 1 0 14 1 1 0 15 11 1 0 15 10 1 0 16 14 1 0 16 2 2 0 17 5 2 0 17 3 1 0 18 7 1 0 18 4 1 0 19 16 1 0 19 9 2 0 20 17 1 0 20 8 2 0 21 20 1 0 21 19 1 0 21 18 2 0 22 3 1 0 23 4 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 M END > (1616) G9D_3KI0_A_1 > (1616) -596957.7945365639 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.5825 -0.4186 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.2413 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 -0.6693 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1946 -1.1731 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 1.5326 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 1.3630 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 0.6063 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -0.6202 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -1.0522 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 2.8284 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 1.8546 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 0.9561 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9793 -1.5874 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3162 -0.5181 1.4290 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0045 -2.2260 0.3302 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7254 -0.3476 -0.6650 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 0.6937 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 2.8802 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 1.5601 0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 2.3147 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 0.3308 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -0.4009 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -1.7591 -0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -2.6051 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -2.4331 -0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -1.2744 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 0.1188 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 0.4495 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7072 -0.4667 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 1.0941 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 0.8950 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -0.2953 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -0.8541 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -2.3073 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 1.9317 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 0.8368 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.1028 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 1.1590 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 -1.8304 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 1.1509 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 3.2590 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 3.4363 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 3.0159 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 2.8814 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.8542 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 -0.9810 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -1.0946 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -3.5320 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6505 -1.4132 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5963 -0.6576 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6712 0.0029 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 1.9984 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 1.6556 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 11 10 2 0 12 11 1 0 12 5 2 0 12 1 1 0 13 4 1 0 13 3 1 0 14 4 1 0 15 4 1 0 16 4 1 0 17 5 1 0 17 3 2 0 18 5 1 0 19 11 1 0 19 7 1 0 20 19 1 0 20 6 1 0 21 8 1 0 21 6 1 0 22 21 1 0 22 7 1 0 23 8 2 0 24 23 1 0 25 24 2 0 26 25 1 0 26 9 2 0 27 9 1 0 28 27 1 0 29 28 1 0 30 27 2 0 31 30 1 0 32 31 2 0 32 8 1 0 32 26 1 0 33 1 1 0 34 2 1 0 35 6 1 0 36 6 1 0 37 7 1 0 38 7 1 0 39 9 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 20 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 22 1 0 48 24 1 0 49 29 1 0 50 29 1 0 51 29 1 0 52 30 1 0 53 31 1 0 M END > (1617) G9E_6HKN_A_1001 > (1617) -1001711.9659365473 $$$$ RDKit 3D 57 61 0 0 0 0 0 0 0 0999 V2000 2.0571 2.4952 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.2542 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 4.0851 -0.4829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 0.6235 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 2.8773 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.8645 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 -3.6924 -0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -2.4740 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 -0.3169 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 5.3223 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.1631 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -2.4628 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 1.9691 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -2.7109 0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -0.6955 0.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 0.4712 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 0.7486 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -2.2160 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.6688 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 -0.0897 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -2.8465 -0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 0.0911 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -3.7002 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -2.0241 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -0.2129 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 -0.6974 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 3.8598 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2177 1.0049 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 0.7571 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -2.3816 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 1.2915 1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 2.6326 -0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 3.1914 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.7610 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 -0.6431 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -0.5011 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -4.4461 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -2.1855 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 6.1100 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 5.5880 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 5.2371 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -0.2080 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 0.3309 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 1.4064 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 -2.6265 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -2.4573 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 0.3279 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 -0.8985 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 1.1004 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -4.5748 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -0.4502 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -0.2036 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 4.6414 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2097 1.3405 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 1.8513 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.9129 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -2.6259 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 3 1 0 5 1 2 0 9 4 1 0 10 3 1 0 11 2 2 0 11 1 1 0 12 7 1 0 13 5 1 0 13 4 2 0 17 16 2 0 19 12 2 0 19 9 1 0 19 8 1 0 20 15 1 0 21 18 1 0 22 15 1 0 22 9 2 0 23 8 2 0 23 7 1 0 24 15 1 0 24 14 2 0 24 12 1 0 25 6 1 0 26 25 1 0 26 18 1 0 27 3 1 0 28 20 1 0 28 16 1 0 29 25 1 0 29 11 1 0 30 21 1 0 30 6 1 0 31 29 2 0 32 27 2 0 32 13 1 0 33 1 1 0 34 2 1 0 35 6 1 0 36 6 1 0 37 7 1 0 38 8 1 0 39 10 1 0 40 10 1 0 41 10 1 0 42 16 1 0 43 17 1 0 44 17 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 22 1 0 50 23 1 0 51 26 1 0 52 26 1 0 53 27 1 0 54 28 1 0 55 28 1 0 56 30 1 0 57 30 1 0 M END > (1618) G9V_6DF7_B_4000 > (1618) -897371.6563164784 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.4329 -0.9073 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.0238 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -2.0187 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.0698 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -0.6849 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 0.4957 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.3385 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.4925 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 1.1038 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 0.1006 0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1851 -0.0365 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 1.2839 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 -1.1708 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -1.1890 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 1.7224 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 3.0659 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 1.7174 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.5533 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -0.6489 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.9347 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 2.1928 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 2.0203 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.4100 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -0.2448 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 1.2329 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 1.5014 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 2.0927 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 -1.0361 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9377 -1.1736 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -2.1404 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -1.9089 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -1.6329 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 3.4361 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 3.0337 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 3.7861 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 2.6625 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.5995 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -1.5912 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 7 1 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 10 1 0 14 1 1 0 15 6 1 0 16 15 1 0 17 15 2 0 18 17 1 0 19 18 2 0 19 5 1 0 20 2 1 0 21 8 1 0 22 8 1 0 10 23 1 1 24 11 1 0 25 12 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 13 1 0 31 14 1 0 32 14 1 0 33 16 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 M END > (1619) G9W_5C5Q_B_1202 > (1619) -518919.00513959693 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.9233 1.0762 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 1.6546 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.3739 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 -2.5206 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 1.4014 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 2.3273 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -0.2652 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6978 -0.3297 -0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.0835 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -1.0415 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -1.0753 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -1.3179 0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 0.9645 0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 3.0017 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -0.3180 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -0.6737 -1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -1.0572 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -2.4018 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 1.6645 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -3.4507 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.8903 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 1.1658 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 1.8675 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 0.5119 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -1.2218 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6688 -0.9618 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 0.1853 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -1.9040 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -0.1380 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 3.4121 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 3.5605 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 4 1 0 12 3 1 0 13 3 1 0 13 2 2 0 14 2 1 0 15 1 1 0 16 15 2 0 17 15 1 0 17 3 2 0 18 17 1 0 18 4 2 0 19 1 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 11 1 0 29 11 1 0 30 14 1 0 31 14 1 0 M END > (1620) GA2_4DA6_A_301 > (1620) -581136.0205619675 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.8394 0.4746 -0.8032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2452 1.0556 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0177 0.9871 0.3130 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0551 -0.4825 0.7641 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6174 -1.0219 0.8572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5745 -2.5260 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 1.1703 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.1049 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 0.0808 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 1.0852 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.1375 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 2.1827 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -1.0350 -0.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 1.3029 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 2.3648 -1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 1.5146 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -1.1695 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -0.8536 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -3.2850 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -1.9203 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -1.0233 -0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 0.4458 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 0.4126 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 1.6093 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -0.5455 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.4748 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -2.7374 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 -2.8240 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -0.7116 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 1.0263 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 2.9291 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 2.9984 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 2.8256 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 0.8345 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -2.1105 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -3.1152 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 9 1 0 14 7 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 18 1 1 0 19 6 1 0 20 13 2 0 21 13 1 0 1 22 1 6 2 23 1 6 3 24 1 1 4 25 1 1 5 26 1 1 27 6 1 0 28 6 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 19 1 0 M CHG 2 13 1 21 -1 M END > (1621) GAA_1EEI_D_504 > (1621) -705007.706658731 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.6810 1.3986 -0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4025 0.0425 -0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7583 0.3004 -0.5636 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.8995 0.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5932 -2.1619 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -0.9954 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8807 -1.6620 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 0.4086 0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6956 1.2324 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 0.3827 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -0.0673 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 2.0517 0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 2.0225 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -0.4188 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -0.4802 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.6250 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -1.5877 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -1.4603 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 0.8566 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.3102 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 1.3898 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 0.5343 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 2.0342 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 1 13 1 6 2 14 1 6 4 15 1 1 16 5 1 0 6 17 1 1 18 7 1 0 8 19 1 1 20 10 1 0 21 10 1 0 22 11 1 0 23 12 1 0 M END > (1622) GAF_4MOS_A_802 > (1622) -446590.36169138877 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 0.4748 0.4398 0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7125 1.3621 0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3613 1.2001 -0.6053 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7008 -0.2920 -0.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4219 -1.1304 -0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6920 -2.6388 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 0.4973 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -0.5850 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 -0.9364 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -0.2270 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 0.8541 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.2118 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 -0.6303 -0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 0.9361 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 2.6806 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 1.9996 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 -0.6090 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -0.9026 0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -3.0761 0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 0.4624 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.0517 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 1.5205 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.4452 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.8494 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -2.8779 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -3.1699 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -1.1644 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -1.7799 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 1.4147 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 2.0491 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 0.0656 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -1.1990 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 2.9951 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 1.6581 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.5730 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -2.8101 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 1 0 14 7 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 18 1 1 0 19 6 1 0 1 20 1 1 2 21 1 1 3 22 1 6 4 23 1 6 5 24 1 6 25 6 1 0 26 6 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 19 1 0 M END > (1623) GAT_1EFI_H_108 > (1623) -611356.0354796222 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 1.5037 1.6000 0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7382 0.1772 0.7535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 1.8576 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 2.2802 -0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5059 -2.0408 1.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 1.1746 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 3.4478 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5817 0.1034 -0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 4.5593 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 2.8756 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2694 -2.1112 -1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 2.7413 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 2.2559 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -4.0095 -0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -0.8508 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.6084 2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -1.8176 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 -0.0559 -0.8736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -0.4409 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -0.7988 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -2.6637 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -1.5725 2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -1.2698 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -1.6608 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -1.2755 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.4735 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -0.0923 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -0.4765 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 -0.4014 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 -1.1913 -2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -1.6287 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 2.0473 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 1.5856 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.4847 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 3.7198 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 4.5724 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 3.6544 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 1.9402 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 1.9371 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 2.9975 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 -4.4185 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -4.5432 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 0.3601 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -0.4061 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 -1.4965 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -2.5618 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -2.2658 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 0.5132 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -0.1738 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 -0.0393 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -1.4353 -3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -2.2331 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 7 4 1 0 9 7 1 0 10 7 1 0 10 3 1 0 12 4 1 0 13 10 1 0 13 6 1 0 15 5 2 0 15 2 1 0 16 15 1 0 17 5 1 0 19 17 2 0 19 8 1 0 19 2 1 0 20 11 1 0 20 8 2 0 21 17 1 0 21 14 1 0 21 11 2 0 22 16 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 1 0 26 18 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 18 1 0 30 29 2 0 31 30 1 0 31 25 2 0 1 32 1 1 4 33 1 6 34 6 1 0 7 35 1 6 36 9 1 0 10 37 1 1 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 16 1 0 44 20 1 0 45 22 1 0 46 22 1 0 47 24 1 0 48 27 1 0 49 28 1 0 50 29 1 0 51 30 1 0 52 31 1 0 M END > (1624) GB8_5AR0_A_1384 > (1624) -916156.1658433598 $$$$ RDKit 3D 54 55 0 0 0 0 0 0 0 0999 V2000 2.1646 -1.7396 -0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4937 -2.8598 -0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -0.5392 -1.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9073 -0.9239 -2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 0.6329 -0.5754 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9168 1.7738 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 0.9316 0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1953 1.8387 1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -0.3520 1.6376 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5750 -1.3619 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.1090 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 0.0108 2.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 0.3190 -1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 1.7690 0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 2.5226 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -2.7316 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -2.7523 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -1.8844 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -1.3513 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -0.5588 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -0.1818 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 1.7704 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 2.3343 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -1.6567 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 0.3660 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 1.7202 -0.5485 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1936 -2.1039 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -0.1982 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -0.1042 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 0.3792 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 2.1089 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 1.3608 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 2.5671 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -0.6857 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 0.7841 3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -0.9684 3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 0.7327 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -3.5930 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -1.8148 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -2.6248 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -3.7076 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -2.2243 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -2.6681 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -2.2453 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -1.0671 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -0.7497 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -0.1326 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 0.5885 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 -0.5311 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 1.9696 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 2.2754 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 3.4167 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.9790 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.7154 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 16 2 1 0 17 16 1 0 20 18 1 0 21 19 1 0 23 22 1 0 24 19 1 0 24 18 1 0 24 17 1 0 25 22 1 0 25 21 1 0 25 20 1 0 26 23 1 0 26 15 1 0 26 14 2 0 26 13 2 0 1 27 1 1 3 28 1 6 29 4 1 0 5 30 1 1 31 6 1 0 7 32 1 6 33 8 1 0 9 34 1 1 35 11 1 0 36 11 1 0 37 12 1 0 38 16 1 0 39 16 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 23 1 0 53 23 1 0 54 24 1 0 M CHG 2 15 -1 24 1 M END > (1625) GBH_3VIN_A_507 > (1625) -1089319.8095798665 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 1.7944 1.2109 1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 1.7356 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.2011 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 0.5933 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 1.2192 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.1909 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -0.6177 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -1.3062 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -0.2931 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -0.7041 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -0.2694 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -1.5284 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.9508 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 0.6984 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -0.6285 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 2.4176 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 2.3038 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 0.4299 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -1.0732 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 1.7871 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 1.9235 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -0.4801 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 0.7073 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -1.3600 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 0.0505 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -2.0335 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -1.8545 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.3509 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -0.8312 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 3 1 0 11 10 1 0 12 10 2 0 13 1 1 0 14 1 1 0 15 11 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 5 1 0 21 5 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 9 1 0 M END > (1626) GBN_2COI_B_420 > (1626) -350662.0594712175 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 -1.7946 -1.2127 -1.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -1.7363 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 0.2014 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -0.5934 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 0.2924 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.3060 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 0.6179 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.1902 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -1.2186 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 0.7047 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 0.2713 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 1.5275 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -0.6997 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -1.9536 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 0.6295 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -2.3044 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -2.4181 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 1.0733 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.4294 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 0.8300 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.3521 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 2.0331 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 1.8544 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 1.3603 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 -0.0506 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 0.4812 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -0.7064 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -1.9236 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.7857 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 3 1 0 11 10 1 0 12 10 2 0 13 1 1 0 14 1 1 0 15 11 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 5 1 0 21 5 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 9 1 0 M END > (1627) GBN_2EJ3_C_1414 > (1627) -350661.9871361314 $$$$ RDKit 3D 58 61 0 0 0 0 0 0 0 0999 V2000 5.4043 1.3257 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 2.9544 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 3.6731 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 0.8172 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 2.0421 -2.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 2.0077 -1.4926 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1462 1.0992 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 1.5991 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 0.7401 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -0.6197 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -1.1085 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -0.2630 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 -2.5727 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 1.7527 -0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0816 0.9563 -0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9549 0.6207 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 -0.3438 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -0.4904 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -1.4219 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -2.7542 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 -3.1404 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.2299 -2.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -0.9035 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -2.8177 1.0812 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -3.3427 0.3112 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -3.0307 -1.0380 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 2.0474 2.2367 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 0.4023 1.5269 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 2.1611 0.3128 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -4.4351 -1.2898 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 1.5492 -1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 -0.5329 0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9772 0.9402 1.9935 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 1.5149 0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 1.5361 -1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 3.1111 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6396 -1.1174 3.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 3.3787 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 3.0887 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 4.7213 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 3.5938 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 1.3858 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -0.1589 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 2.6980 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 2.4028 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 1.0416 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 3.0203 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 2.6558 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -1.2825 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -0.6534 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 1.4030 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 1.0507 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -1.1096 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -3.4834 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -2.5662 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -0.1689 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -1.3746 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5315 1.4464 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 1 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 11 1 0 15 14 1 0 16 4 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 13 1 0 25 13 1 0 26 13 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 21 1 0 31 15 1 0 31 4 1 0 31 2 1 0 32 17 1 0 32 16 1 0 33 17 1 0 34 33 1 0 34 16 2 0 35 14 1 0 35 6 1 0 36 14 1 0 36 3 1 0 37 17 2 0 38 2 1 0 39 2 1 0 40 3 1 0 41 3 1 0 42 4 1 0 43 4 1 0 44 5 1 0 45 5 1 0 46 5 1 0 6 47 1 1 48 8 1 0 49 10 1 0 50 12 1 0 14 51 1 1 15 52 1 1 53 19 1 0 54 20 1 0 55 22 1 0 56 23 1 0 57 32 1 0 58 33 1 0 M END > (1628) GBQ_6HLO_A_1501 > (1628) -1276406.7568973575 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.1387 -1.3361 -0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3293 -1.5504 0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7849 -0.8455 1.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7060 0.6667 1.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7484 0.9101 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0861 1.5613 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -0.3951 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 0.9459 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -0.9252 0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -1.1900 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.4010 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 1.1924 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.2874 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 0.6590 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 1.7666 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -2.2022 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -2.6169 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.9959 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 1.1291 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 1.5743 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 2.4379 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 1.8652 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 1.2624 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.0975 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 -1.5850 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 -0.7567 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 1.6476 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -0.0300 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 9 7 1 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 8 1 0 1 16 1 6 2 17 1 6 3 18 1 1 4 19 1 1 5 20 1 6 21 6 1 0 22 6 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 M CHG 2 9 1 15 -1 M END > (1629) GC3_4AIU_A_1589 > (1629) -514077.41692816245 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 0.4266 -1.5203 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -0.2649 0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0775 0.6659 -0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5711 0.4448 -1.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3389 -0.1219 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5636 0.8563 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 0.1979 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 -0.4597 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -0.6686 0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -2.6107 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 2.0131 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.3889 -2.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -1.3688 0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 1.5021 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 1.4064 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.2913 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 0.4270 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 1.4133 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -0.4223 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 1.5857 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.2872 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 0.3014 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -1.1634 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 -1.0002 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 -1.6668 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 2.1205 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -1.3039 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 2.0468 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 2 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 M END > (1630) GDL_1O7A_B_600 > (1630) -514148.12479537405 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 -0.4265 1.5203 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.2651 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0781 -0.6655 -0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5720 -0.4447 -1.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3388 0.1217 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5625 -0.8567 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -0.1979 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 0.4596 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 0.6687 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 2.6108 0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -2.0128 -0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.3890 -2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 1.3687 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -1.5027 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -1.4063 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -0.2914 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -0.4261 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -1.4133 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 0.4220 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -1.5860 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -0.2878 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 1.1619 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.0016 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -0.3017 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 1.6669 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -2.1199 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 1.3041 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -2.0472 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 2 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 M END > (1631) GDL_2XSB_A_1436 > (1631) -514150.45150102046 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 3.7014 3.0134 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 3.1044 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 4.4142 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 2.0179 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 0.6942 0.2283 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4500 0.2423 -0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6177 0.4575 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -1.2391 -1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9357 -1.3676 -2.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -2.1655 -0.0800 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3080 -2.4177 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -1.2758 2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.2658 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -1.6004 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -2.2111 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -1.2064 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 0.0088 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -1.3337 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -2.4044 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -0.1203 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 0.2002 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 -0.7583 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5937 -0.3716 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9434 0.9593 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9505 1.9140 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 1.5401 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 5.2153 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 4.3800 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 4.6088 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 2.1065 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.7197 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 0.8383 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 1.4139 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -1.5758 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -1.1070 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -3.1389 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -2.9869 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -3.0349 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -0.7215 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -3.2715 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 0.6533 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 -1.7935 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3628 -1.1210 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9823 1.2526 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 2.9549 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.2854 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 5 1 0 14 13 1 0 14 10 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 18 16 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 3 1 0 28 3 1 0 29 3 1 0 30 4 1 0 5 31 1 1 6 32 1 6 33 7 1 0 8 34 1 6 35 9 1 0 10 36 1 6 37 11 1 0 38 11 1 0 39 12 1 0 40 15 1 0 41 20 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 25 1 0 46 26 1 0 M END > (1632) GDV_2J47_A_1590 > (1632) -788092.1440312663 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -2.3218 -1.1449 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -1.5295 -0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -1.3003 1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 1.7851 2.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 1.1036 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.9217 1.8679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 1.5825 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 2.4737 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 2.4791 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 3.1484 0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 3.0386 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 2.4964 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.5912 -0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -2.1564 0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2532 -3.0304 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -1.0690 -0.9176 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 0.0070 -2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -2.2807 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 0.9017 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 0.5919 -0.4523 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4383 -0.2373 0.7985 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7704 -0.6670 0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -1.4334 0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9932 -2.6081 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -1.5929 -0.8805 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6427 -0.3111 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.1620 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -0.1344 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.8867 -2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 0.3815 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -0.6984 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 -1.2043 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 0.6188 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 0.6088 3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 3.3928 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 2.9168 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 2.7112 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -2.8129 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -3.8503 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -3.4402 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -0.5441 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 0.5319 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -1.7170 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.9713 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 1.0812 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 0.3383 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -1.6279 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.1811 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -2.5988 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -2.2712 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.2940 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -3.1182 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 7 1 0 14 2 1 0 14 1 1 0 15 14 1 0 16 17 1 6 18 16 1 0 18 15 1 0 19 17 1 0 20 13 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 23 1 0 25 23 1 0 26 25 1 0 26 20 1 0 27 25 1 0 27 16 1 0 28 1 1 0 29 19 2 0 30 19 1 0 31 2 1 0 32 2 1 0 33 28 1 0 34 5 1 0 35 10 1 0 36 10 1 0 37 12 1 0 14 38 1 1 39 15 1 0 40 15 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 20 45 1 6 21 46 1 1 47 22 1 0 23 48 1 1 49 24 1 0 25 50 1 6 51 27 1 0 52 27 1 0 M CHG 2 16 1 30 -1 M END > (1633) GEK_4GEK_G_303 > (1633) -1178020.143047179 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -2.3239 -1.1445 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 -1.5262 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.3011 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 1.7836 2.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.1018 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 0.9203 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 1.5818 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 2.4732 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 2.4781 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 3.1474 0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 3.0388 -0.9406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 2.4967 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 1.5910 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 -2.1547 0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2562 -3.0294 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -1.0694 -0.9162 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 0.0060 -2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.2803 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 0.9014 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 0.5919 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4396 -0.2362 0.7976 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7721 -0.6647 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -1.4331 0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9972 -2.6071 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -1.5935 -0.8795 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6418 -0.3120 -1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -2.1633 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -0.1336 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.8860 -2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 0.3822 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9543 -1.1996 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -0.6957 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 0.6190 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 0.6065 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 3.3926 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 2.9153 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 2.7121 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -2.8108 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -3.8483 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -3.4408 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -0.5456 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 0.5304 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -1.7159 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -2.9713 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 1.0814 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 0.3400 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 -1.6258 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 -1.1815 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -2.5971 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -2.2718 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -2.2973 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -3.1186 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 7 1 0 14 2 1 0 14 1 1 0 15 14 1 0 16 17 1 6 18 16 1 0 18 15 1 0 19 17 1 0 20 13 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 23 1 0 25 23 1 0 26 25 1 0 26 20 1 0 27 25 1 0 27 16 1 0 28 1 1 0 29 19 2 0 30 19 1 0 31 2 1 0 32 2 1 0 33 28 1 0 34 5 1 0 35 10 1 0 36 10 1 0 37 12 1 0 14 38 1 1 39 15 1 0 40 15 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 20 45 1 6 21 46 1 1 47 22 1 0 23 48 1 1 49 24 1 0 25 50 1 6 51 27 1 0 52 27 1 0 M CHG 2 16 1 30 -1 M END > (1634) GEK_4IWN_A_301 > (1634) -1178022.3765044159 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4272 -1.3627 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -0.3587 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 -0.7164 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 0.9702 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 1.3193 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 2.5985 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.3077 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 0.6491 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 1.8151 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 -0.4983 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -1.7334 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -2.0307 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -1.0247 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.3053 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.2005 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -1.0264 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 0.0560 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 0.1939 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 0.9546 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.7764 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -2.3895 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 0.0646 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 1.7553 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 2.6420 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 -2.6190 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -2.0297 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -1.7120 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 0.9888 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 1.7990 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 1.4826 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 1 0 13 7 2 0 13 1 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 1 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 11 1 0 26 15 1 0 27 16 1 0 28 18 1 0 29 19 1 0 30 20 1 0 M END > (1635) GEN_1QKM_A_600 > (1635) -598907.5198490433 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4268 1.3630 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 0.3595 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 0.7179 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -0.9695 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -1.3192 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -2.5985 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -0.3080 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -0.6498 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -1.8159 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 0.4973 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 1.7326 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 2.0302 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 1.0245 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.3044 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.7767 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -0.9541 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -0.0554 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 -0.1924 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 1.0261 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 1.1995 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7298 2.3899 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -0.0628 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -1.7543 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.6427 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 2.6180 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -1.4831 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -1.7981 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 -0.9863 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.7114 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.0281 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 1 0 13 7 2 0 13 1 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 1 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 11 1 0 26 15 1 0 27 16 1 0 28 18 1 0 29 19 1 0 30 20 1 0 M END > (1636) GEN_2QA8_A_600 > (1636) -598907.4398529513 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4268 -1.3631 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -0.3593 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6816 -0.7176 -0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 0.9697 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 1.3192 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 2.5984 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 0.3078 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 0.6496 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 1.8158 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -0.4975 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -1.7328 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.0305 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.0247 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.3045 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.7772 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 0.9549 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 0.0556 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 0.1927 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -1.0265 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -1.2000 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -2.3900 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 0.0632 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 1.7546 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 2.6422 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -2.6181 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 1.4840 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 1.7993 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 0.9873 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 -1.7126 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.0292 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 1 0 13 7 2 0 13 1 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 1 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 11 1 0 26 15 1 0 27 16 1 0 28 18 1 0 29 19 1 0 30 20 1 0 M END > (1637) GEN_4FJ1_B_302 > (1637) -598907.6844660962 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 2.0322 2.7145 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 2.0689 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 0.5667 0.8486 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9880 0.3939 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -0.7151 0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0421 -0.3923 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -1.1062 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 -0.8287 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 0.2572 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 0.9558 -0.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 0.6965 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.3075 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 0.6087 -0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.2162 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -1.5015 -1.3516 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -2.4091 0.0591 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -0.1516 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4551 -0.6669 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.4562 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 2.5174 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 2.1936 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 0.0784 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 -1.5234 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -1.9087 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.3956 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 1.3656 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 0.0983 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 0.5368 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.4015 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 17 14 1 0 17 3 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 1 5 23 1 1 24 7 1 0 25 8 1 0 26 13 1 0 27 13 1 0 17 28 1 6 29 18 1 0 M END > (1638) GEO_1P62_B_302 > (1638) -636991.8727837058 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.0319 -2.7147 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -2.0693 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -0.5669 0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9877 -0.3937 1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 0.7153 0.9297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0421 0.3927 0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 1.1068 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 0.8291 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -0.2572 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -0.9559 -0.6387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.6963 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -1.3074 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.6089 -0.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 1.2162 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 2.4089 0.0592 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 1.5017 -1.3517 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 0.1513 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4553 0.6663 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 -2.4564 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -2.5177 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -2.1943 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -0.0788 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 1.5237 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 1.9095 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 1.3962 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 -1.3663 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -0.0986 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -0.5370 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 1.4010 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 9 1 0 14 5 1 0 15 14 1 0 16 14 1 0 17 14 1 0 17 3 1 0 18 17 1 0 19 1 1 0 20 2 1 0 21 2 1 0 3 22 1 1 5 23 1 1 24 7 1 0 25 8 1 0 26 13 1 0 27 13 1 0 17 28 1 6 29 18 1 0 M END > (1639) GEO_2VPP_A_1210 > (1639) -636992.0625435062 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -5.2079 -2.2323 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 2.4611 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 2.9840 -0.6528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9115 1.5183 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -1.2610 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.6058 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.7673 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 -3.0978 0.1407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9108 -1.2551 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 4.1630 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 2.7988 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 2.0801 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.8661 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -0.1997 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -0.1284 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 -1.1418 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -2.3031 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 -1.2946 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 3.0939 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 0.8724 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -0.5032 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -2.7562 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -2.2330 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 0.8599 0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -1.2500 0.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 2.0228 0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 3.7440 -1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -2.3805 -1.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.4475 2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 -2.6882 1.9049 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 -3.0239 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.5606 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 3.1560 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 3.4333 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -1.1788 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.2454 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -4.1586 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 4.8307 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 4.1389 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 4.5531 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 0.7220 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -1.0825 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -3.1473 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -1.3467 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 4.1471 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 2.5841 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 1.4448 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 -0.9919 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -3.1868 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 -3.2043 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -0.4670 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 3.3490 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 2 0 7 6 1 0 7 4 2 0 11 10 1 0 12 11 2 0 12 2 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 1 2 0 17 1 1 0 18 17 2 0 18 14 1 0 19 3 1 0 19 2 1 0 20 4 1 0 21 20 2 0 21 5 1 0 22 8 1 0 22 5 1 0 23 8 1 0 24 13 2 0 24 12 1 0 25 23 1 0 25 9 1 0 26 13 1 0 26 11 1 0 27 3 1 0 28 23 2 0 29 9 2 0 30 9 1 0 30 8 1 0 31 1 1 0 32 2 1 0 33 2 1 0 3 34 1 1 35 6 1 0 36 7 1 0 8 37 1 1 38 10 1 0 39 10 1 0 40 10 1 0 41 15 1 0 42 16 1 0 43 17 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 20 1 0 48 21 1 0 49 22 1 0 50 22 1 0 51 25 1 0 52 27 1 0 M END > (1640) GEV_6DGL_B_501 > (1640) -1066333.8417709963 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -3.5867 -2.4257 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 -3.0773 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -2.1492 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -1.7547 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 0.5332 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 4.6224 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 3.3434 0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5256 2.1230 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 1.7810 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 -0.0033 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 0.2246 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 1.3003 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -1.1397 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -2.5305 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -2.8862 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -1.5777 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -1.9586 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -0.6190 -0.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0953 0.9529 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 0.7576 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.2647 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.8534 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 0.7526 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 1.5167 2.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 3.2841 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 -0.4128 1.3991 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -2.2921 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -3.2380 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -3.6643 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 -1.2817 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 4.6253 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 4.6930 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 5.4884 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 3.3585 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 2.3580 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -0.4296 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 1.5037 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5857 -1.3405 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 -0.8733 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -3.3228 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -0.9903 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -1.9550 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -2.7683 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -0.5526 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 2.0539 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 3.2515 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 8 7 1 0 9 8 2 0 11 10 1 0 12 11 2 0 12 8 1 0 13 10 1 0 13 1 1 0 14 4 1 0 14 2 2 0 15 3 2 0 15 2 1 0 16 4 2 0 16 3 1 0 17 3 1 0 18 17 1 0 18 5 1 0 20 10 2 0 20 9 1 0 21 19 1 0 21 5 1 0 22 14 1 0 22 1 1 0 23 5 2 0 24 19 2 0 25 7 1 0 26 19 1 0 26 18 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 6 1 0 7 34 1 1 35 9 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 1 45 21 1 0 46 25 1 0 M END > (1641) GFV_6DHA_B_501 > (1641) -969852.3886445967 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1427 2.3948 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 2.6300 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 1.6466 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 0.3973 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 0.1505 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 1.1862 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -1.1533 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -2.4037 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -3.3951 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -2.8287 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.4740 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -0.6493 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 0.5390 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 1.3197 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 0.9022 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 -0.2727 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -1.0464 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 1.6602 0.1599 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 3.2213 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 1.8770 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -0.3694 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 1.0431 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -2.5990 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -3.4020 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 0.8447 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.2394 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -0.5660 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.9550 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 7 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 1 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 8 1 0 24 10 1 0 25 13 1 0 26 14 1 0 27 16 1 0 28 17 1 0 M END > (1642) GG5_4F9W_A_401 > (1642) -504614.7347536159 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -3.7773 1.6483 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 2.6315 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 2.3956 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 1.1865 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.1510 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 0.3985 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -1.1532 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -2.4034 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -3.3952 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -2.8293 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.4745 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -0.6501 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 0.5373 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 1.3181 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 0.9015 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -0.2725 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 -1.0463 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 1.6596 0.1600 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.8792 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 3.2219 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 1.0428 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -0.3678 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 -2.5983 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -3.4029 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 0.8421 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 2.2369 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -0.5649 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.9541 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 11 7 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 1 1 0 20 3 1 0 21 4 1 0 22 6 1 0 23 8 1 0 24 10 1 0 25 13 1 0 26 14 1 0 27 16 1 0 28 17 1 0 M END > (1643) GG5_4F9Y_A_401 > (1643) -504614.79824779474 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 2.1847 0.1652 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 0.2925 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -0.4212 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -1.2496 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -1.3660 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.6526 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 0.2183 0.8462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -1.0267 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 0.7928 0.6014 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -0.4158 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 -0.3356 -0.8433 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -1.2516 1.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 -0.8848 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.0702 -0.2470 S 0 0 0 0 0 6 0 0 0 0 0 0 0.7976 2.3869 0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 0.9140 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 0.9532 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.3316 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -1.8045 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -2.0081 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -0.7071 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.8305 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.6079 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.5619 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -1.8490 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.1649 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 10 1 0 13 8 1 0 14 7 1 0 14 1 1 0 15 14 2 0 16 14 2 0 17 2 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 13 1 0 26 13 1 0 M END > (1644) GG8_6HO8_A_301 > (1644) -785978.9921532361 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 -2.8676 1.8462 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 1.3282 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -0.1379 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -0.5828 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -0.9145 1.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -2.1495 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -1.9359 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 -2.9239 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -0.6637 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.1024 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 1.5577 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 2.4476 -0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.6033 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 2.2930 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 2.5105 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 0.2185 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 1.4926 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 1.7677 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -0.4718 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -2.6609 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -2.7933 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 0.1074 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 0.1616 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -0.2691 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 1 1 0 15 1 1 0 16 4 1 0 17 2 1 0 18 2 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 9 1 0 23 10 1 0 24 10 1 0 M CHG 2 5 1 13 -1 M END > (1645) GGG_3TY3_A_363 > (1645) -439811.54738761554 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 2.6962 0.3492 -0.8153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.2260 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -1.0290 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -1.4945 1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -1.1969 -0.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -1.7288 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -0.9187 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -1.3572 0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 0.2835 -0.7141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 1.4343 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 1.8599 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 1.5878 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.2958 1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 1.0836 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 0.7951 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 -1.6844 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 0.5142 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -0.8741 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -0.6910 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -2.7935 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 -1.5789 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.5384 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 1.1666 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 2.2331 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 1 1 0 15 1 1 0 16 4 1 0 17 2 1 0 18 2 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 9 1 0 23 10 1 0 24 10 1 0 M CHG 2 5 1 13 -1 M END > (1646) GGG_5THU_B_405 > (1646) -439787.597127676 $$$$ RDKit 3D 39 39 0 0 0 0 0 0 0 0999 V2000 -3.1740 1.3178 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 1.3677 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 0.4738 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -0.7579 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4898 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.3888 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 2.2779 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 2.2726 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -1.5514 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -1.5229 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2332 0.2077 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 0.6740 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 1.2283 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7560 -2.2439 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 -1.2731 0.2280 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.3586 -1.1450 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 -1.7925 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7630 0.9565 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 1.3941 0.7120 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0947 2.7306 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 0.5569 1.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -0.2881 -0.3462 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -2.2482 0.4895 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 -2.0272 -1.5422 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.2154 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -0.9921 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0561 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.1738 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 2.9644 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 2.9590 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -2.5976 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -1.1224 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 0.7365 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 1.0427 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5951 -2.2344 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3903 -3.2522 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -1.7883 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 1.8774 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9411 0.3208 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 2 1 0 9 4 1 0 10 9 1 0 12 4 1 0 13 1 3 0 15 14 1 0 15 11 1 0 16 15 2 0 17 15 2 0 18 11 1 0 18 13 1 0 19 12 1 0 19 6 1 0 20 19 2 0 21 19 2 0 22 10 1 0 23 10 1 0 24 10 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 11 1 0 34 12 1 0 35 14 1 0 36 14 1 0 37 14 1 0 38 18 1 0 39 18 1 0 M END > (1647) GGK_6HO6_A_301 > (1647) -1262294.080704778 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 1.3557 -1.6321 0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -0.7394 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1354 0.7182 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 1.5602 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -1.1612 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.2733 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 0.0477 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -0.0741 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 1.0967 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 1.0689 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.3922 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -1.5078 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -0.7942 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 2.4675 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -2.1343 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -0.4292 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -2.0247 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -1.5652 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 0.7901 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1648) GGL_4MH5_A_301 > (1648) -346394.29675640195 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3347 1.6391 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 0.7486 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1401 -0.7120 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.5493 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.1625 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 1.2659 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.0564 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 0.0657 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 -1.1067 -0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -1.0689 1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 1.5183 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 1.3939 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 0.8135 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -2.4595 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.1371 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 0.4298 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 2.0218 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 1.5463 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 -0.7991 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 4 1 0 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 8 1 0 M END > (1649) GGL_5EYF_A_301 > (1649) -346390.05557909125 $$$$ RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 -1.3458 1.6352 0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 0.7437 -0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1373 -0.7154 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -1.5548 -0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 1.1622 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 1.2698 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -0.0517 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 0.0703 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -1.1014 -0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -1.0694 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 1.5101 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.3948 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 0.8033 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 0.4303 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 2.1363 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 1.5553 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 2.0238 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -2.4636 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -0.7940 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 3 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 5 1 0 15 5 1 0 16 6 1 0 17 6 1 0 18 4 1 0 19 8 1 0 M END > (1650) GGL_6FQG_A_301 > (1650) -346389.66155947925 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 6.3856 1.2486 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.3877 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 0.1717 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 0.4079 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -2.7934 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 1.7298 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 2.7256 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -0.6692 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -1.6917 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -1.6756 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -0.4479 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 2.4981 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -0.5213 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 1.0423 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 -0.5676 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1989 1.8159 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 0.6800 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -2.3533 -0.0752 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -1.5605 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -2.7857 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -2.8471 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -1.5651 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -2.4076 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5272 -0.3842 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 0.6241 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5169 2.0334 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 2.9258 1.0861 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9574 2.4438 -1.0099 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 2.1667 0.1586 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 0.5786 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -0.8366 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.8248 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 1.9456 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 3.7650 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 0.4554 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3428 1.9646 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 0.2392 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 0.1244 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 2.0538 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5861 1.5400 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7161 2.7107 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4642 0.4487 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8889 -0.2159 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -3.6861 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -3.8080 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9616 -1.3563 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 -0.0629 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5360 0.3477 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0515 0.6374 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 2 0 7 6 1 0 8 4 1 0 9 5 1 0 10 9 2 0 11 10 1 0 11 2 2 0 12 7 2 0 12 1 1 0 13 9 1 0 13 8 2 0 14 1 1 0 17 16 1 0 17 14 1 0 18 8 1 0 18 5 2 0 19 2 1 0 20 19 1 0 21 20 2 0 21 10 1 0 22 19 2 0 22 15 1 0 23 22 1 0 24 15 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 26 1 0 29 26 1 0 30 2 1 0 31 3 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 11 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 20 1 0 45 21 1 0 46 24 1 0 47 24 1 0 48 25 1 0 49 25 1 0 M CHG 2 18 1 23 -1 M END > (1651) GGN_6HOA_A_301 > (1651) -1098470.9033743304 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -1.1948 -1.2234 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 2.9307 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -1.9429 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -0.7937 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 1.9379 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 0.4718 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 0.1008 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 -0.7369 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 1.2012 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 2.0737 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 2.8396 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -1.4165 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 2.6265 -0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -1.8165 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 1.0325 0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.7428 1.2301 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -2.1165 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.4612 -0.0508 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -1.7894 -0.5803 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -1.4990 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.6353 -2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 2.1565 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 2.2641 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 1.5083 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 1.4114 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 3.5198 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -2.5029 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -2.6358 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.5806 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.0756 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 1.1459 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 1.0014 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -0.4616 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -0.1059 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 -1.4776 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 3.3421 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -2.8988 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -1.3775 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -0.4196 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -1.8849 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 2.3333 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 0.9875 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 0.8242 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 5 1 0 11 10 1 0 11 2 2 0 12 8 1 0 12 3 1 0 12 1 1 0 13 5 2 0 14 1 1 0 15 9 2 0 15 5 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 17 1 0 20 14 1 0 21 1 2 0 22 13 1 0 22 9 1 0 23 2 1 0 24 23 2 0 25 24 1 0 25 10 2 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 11 1 0 37 14 1 0 38 14 1 0 39 20 1 0 40 20 1 0 41 23 1 0 42 24 1 0 43 25 1 0 M END > (1652) GH5_6HNZ_A_301 > (1652) -799301.7819325344 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 0.8594 -1.1976 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -0.2841 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 1.1016 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 1.9019 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 1.3304 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -0.0481 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -0.8518 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -0.7666 -0.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -1.4934 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 1.3348 0.1306 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 0.4138 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 0.8270 1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 0.5033 -1.0854 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -0.9846 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -2.2607 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.5633 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 2.9767 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 1.9605 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 -0.4952 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -1.9275 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 0.1331 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -2.5334 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -1.4364 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -0.9674 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -1.6370 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 1 1 0 9 8 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 11 1 0 14 9 1 0 15 1 2 0 16 3 1 0 17 4 1 0 18 5 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 14 1 0 25 14 1 0 M END > (1653) GHQ_6HO7_A_301 > (1653) -512786.75967802596 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -2.9645 3.6687 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 1.5713 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 0.1813 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -0.5738 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.4698 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -0.1173 -0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 0.3572 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 -0.3844 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.1946 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 1.5850 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 2.2440 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 1.5782 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 2.2278 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -1.9440 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -2.6470 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -1.9642 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -2.7936 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 -2.8660 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -0.5548 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.1415 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -4.0032 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 2.3255 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 1.7335 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 2.4580 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 3.9987 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 4.0379 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 4.1122 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 2.1605 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 1.4927 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 -0.3560 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 0.2745 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -1.7026 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -1.6277 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -2.1277 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -1.4206 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 3.3097 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -2.4975 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -1.8880 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -3.2380 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -3.5632 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -4.2913 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 3.3837 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 1.8632 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 13 2 1 0 13 1 1 0 14 4 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 16 1 0 19 9 1 0 20 19 2 0 20 12 1 0 20 4 1 0 21 15 1 0 22 10 1 0 23 22 2 0 23 7 1 0 24 23 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 5 1 0 33 5 1 0 34 5 1 0 35 8 1 0 36 11 1 0 37 14 1 0 38 18 1 0 39 18 1 0 40 18 1 0 41 21 1 0 42 22 1 0 43 24 1 0 M END > (1654) GHT_6HNY_A_401 > (1654) -685159.1476722466 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 2.6831 1.4128 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 0.1693 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 -0.6705 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.9533 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.1391 -1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8336 -0.1444 -1.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9904 -0.6669 0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6366 -0.9413 1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9667 -2.2877 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 2.1985 -0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -1.1039 -1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 0.2159 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 0.1120 0.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -2.2104 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.5900 -0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.1295 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 0.2098 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 0.4225 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 -0.9143 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 2.2550 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 1.6234 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -1.0699 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 -0.2765 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 -1.4651 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 1.3638 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 0.1368 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -1.6136 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 -0.9620 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -3.0463 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -2.6138 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 3.0068 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -1.4970 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 1.1209 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -1.7820 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -0.3563 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 5 1 0 11 6 1 0 12 7 1 0 13 8 1 0 13 4 1 0 14 9 1 0 15 4 2 0 16 15 1 0 16 1 1 0 17 16 2 0 17 13 1 0 18 3 1 0 18 2 1 0 19 2 2 0 20 1 1 0 21 1 1 0 22 3 1 0 23 3 1 0 24 3 1 0 5 25 1 6 6 26 1 6 7 27 1 6 8 28 1 1 29 9 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 14 1 0 35 17 1 0 M END > (1655) GI2_2J7E_A_1446 > (1655) -621439.7007745832 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 3.0806 -1.1769 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -0.9249 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.2462 0.9283 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6337 -0.0408 0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7258 0.5452 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3523 0.9723 -1.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8396 2.3488 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -2.3399 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.9036 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -0.3569 -1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -0.0122 -0.7892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 2.2753 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -1.5050 0.3998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -0.9338 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -0.0020 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 0.0537 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -0.1663 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 1.1175 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -1.3609 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -2.0316 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -1.4970 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -0.4265 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 1.4379 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 1.0308 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 3.0332 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 2.7664 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -3.1022 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 1.3936 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -1.2589 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 1.8997 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 0.6308 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 0.6383 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 3 1 0 9 4 1 0 10 5 1 0 11 6 1 0 11 2 1 0 12 7 1 0 13 2 2 0 14 13 1 0 14 1 1 0 15 14 2 0 15 11 1 0 16 1 1 0 17 16 1 0 18 16 2 0 19 1 1 0 20 1 1 0 3 21 1 1 4 22 1 1 5 23 1 1 6 24 1 6 25 7 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 12 1 0 31 17 1 0 32 15 1 0 M END > (1656) GI4_2J7G_B_1446 > (1656) -596767.0454336748 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -5.2838 -1.4563 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 1.6816 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -0.2535 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 1.0198 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 1.4750 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 1.9698 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 1.2038 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 2.4517 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 2.5799 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 0.2246 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 0.0937 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.2187 -0.4708 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 0.8654 -0.5372 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -3.0082 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3072 -2.2206 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 -1.8489 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 1.3034 -0.2211 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 2.5312 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 0.8822 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -0.1691 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 -1.5811 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 -1.7837 -1.1882 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -2.4966 0.8409 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -1.9022 -0.0967 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -2.2757 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 -1.2589 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 3.0073 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 3.3231 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 3.5393 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -0.6585 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -0.8710 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.1577 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7209 -2.7357 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 -3.8766 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7166 -3.2852 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 -1.3963 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 -2.4669 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 -3.0824 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7900 -0.9842 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 1.8716 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 0.7276 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -0.0706 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.0334 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 2 2 0 6 4 1 0 7 4 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 5 1 0 11 10 2 0 11 7 1 0 12 4 1 0 12 3 2 0 13 2 1 0 16 14 1 0 16 15 1 0 16 1 1 0 17 6 2 0 17 3 1 0 18 2 1 0 19 13 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 21 1 0 25 1 1 0 26 1 1 0 27 6 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 15 1 0 38 15 1 0 39 16 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 M CHG 2 17 1 18 -1 M END > (1657) GJ5_6HOB_A_301 > (1657) -967994.7758942458 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.4923 0.5685 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -0.7330 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 0.9273 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -1.3320 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.7248 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -0.1403 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 0.5545 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -0.3175 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 0.4227 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 1.6714 0.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 0.0333 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -1.0778 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -0.1340 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 0.8671 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 0.5544 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -0.4537 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 1.9998 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -2.0488 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -2.7679 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 0.1024 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -1.1417 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 1.5515 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 0.3106 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 2.2526 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 1.9545 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -2.0531 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 0.8486 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 1.8710 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.8457 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -0.4265 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 1.2928 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -0.4358 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -1.4601 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 4 2 0 5 2 1 0 9 8 2 0 10 9 1 0 11 9 1 0 11 4 1 0 11 3 2 0 12 2 1 0 13 12 1 0 13 6 1 0 14 6 1 0 15 14 1 0 15 7 1 0 16 13 1 0 16 7 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 10 1 0 25 10 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 15 1 0 32 16 1 0 33 16 1 0 M END > (1658) GJG_6DI0_A_701 > (1658) -443981.75468760694 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -3.9883 -0.2398 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1709 0.7011 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.5595 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -1.1703 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.3405 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 1.0334 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 1.4432 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 1.9644 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 1.5530 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 0.1962 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -0.7436 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -0.2908 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 0.4273 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -1.4466 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 0.1373 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 1.3378 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.3383 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -2.8771 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -2.8770 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -3.0139 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 0.6580 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 3.0109 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 2.2955 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -1.7922 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -1.3689 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 1.5065 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 10 1 0 13 12 2 0 13 1 1 0 14 1 2 0 15 2 1 0 16 2 1 0 17 2 1 0 18 3 1 0 19 3 1 0 20 3 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 11 1 0 25 12 1 0 26 13 1 0 M END > (1659) GJK_6HOR_A_401 > (1659) -409441.4333603223 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 7.6998 -1.9798 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 -2.0323 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 -0.8959 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 0.7310 0.0884 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 1.2772 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -0.9630 0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 0.2374 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 0.3368 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 1.5281 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 -0.8334 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -0.7959 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 0.4073 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 1.5939 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 2.8020 -0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 2.8705 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.7812 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 0.5229 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -0.5975 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -0.6750 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 -1.7205 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 -2.7136 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 0.2263 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 0.1235 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6795 1.0375 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 -0.8987 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 -1.8092 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 -2.9815 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 2.3179 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 2.4518 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -1.7570 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.7120 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 3.8544 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 1.9188 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -1.4794 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -2.2077 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -3.3517 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -3.3547 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 1.0032 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6222 0.8506 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8864 -0.9859 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7384 -2.6056 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 2 0 7 6 1 0 7 5 2 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 20 1 0 27 2 1 0 28 5 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 15 1 0 33 16 1 0 34 18 1 0 35 21 1 0 36 21 1 0 37 21 1 0 38 22 1 0 39 24 1 0 40 25 1 0 41 26 1 0 M END > (1660) GK1_2ZAZ_A_362 > (1660) -931779.1235167261 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -1.0274 -3.7933 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 1.8670 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 2.5296 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3466 2.0973 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 1.9550 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 2.2752 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5340 2.1843 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8483 -2.5510 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -2.6456 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 -1.5374 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -0.2885 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 0.9542 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 1.8694 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 0.9880 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -0.1897 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -1.2967 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -1.1005 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -0.4935 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -0.2761 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -0.6572 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -1.2711 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -1.4855 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -0.4688 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -1.2407 -0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 0.6172 0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 1.0035 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -3.6891 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -4.6467 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -4.0059 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1794 0.8554 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4578 2.4653 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2869 3.5848 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0200 1.9631 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 2.8454 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 0.9437 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 2.7056 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 3.2492 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5602 1.4845 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 3.1131 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -3.6159 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -1.6620 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 0.2360 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 0.7806 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 -0.2054 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.1649 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 -1.5745 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -1.9403 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 1.2963 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 1.2361 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 0.1321 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 4 2 1 0 6 5 1 0 7 6 1 0 7 5 1 0 8 1 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 4 1 0 14 12 1 0 15 11 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 2 0 25 23 1 0 26 25 1 0 26 7 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 6 1 0 38 6 1 0 39 7 1 0 40 9 1 0 41 10 1 0 42 14 1 0 43 15 1 0 44 18 1 0 45 19 1 0 46 21 1 0 47 22 1 0 48 25 1 0 49 26 1 0 50 26 1 0 M END > (1661) GK5_3D7Z_A_401 > (1661) -698736.7968868135 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 -0.6376 -1.6652 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 0.0365 0.8384 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -1.3505 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -1.5314 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -0.9642 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.0183 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -3.1991 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -1.0995 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 2.9101 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 2.0714 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.4300 1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7671 -1.5461 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 -1.7873 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.2854 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 2.5656 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 2.4797 -1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 3.3656 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 4.4424 -1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 1.1454 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 0.3462 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 2.9309 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 2.4584 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 1.5947 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -0.4466 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 0.2753 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 0.5739 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 2.1469 2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.7560 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -4.4561 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 -1.1213 1.3628 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 -2.6796 -0.0735 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 -0.8430 -0.6898 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 -1.9823 0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -0.2747 -1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 -2.3264 -1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -0.5577 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -2.5486 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -3.7192 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -0.0496 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 3.2167 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 1.7919 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.9888 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 -2.4197 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 1.7897 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 3.2580 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 2.6110 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 2.8829 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 0.7417 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 0.6561 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 2.3396 3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 1.3225 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 1.1589 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 1.8653 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -5.3157 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -4.4697 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -4.5245 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 2 0 8 1 1 0 11 2 1 0 14 11 1 0 17 16 1 0 18 17 2 0 19 16 1 0 20 19 2 0 20 5 1 0 21 17 1 0 21 15 1 0 21 9 2 0 22 14 1 0 22 10 2 0 22 9 1 0 23 11 1 0 23 10 1 0 24 13 1 0 24 2 1 0 25 24 2 0 26 19 1 0 27 15 2 0 27 10 1 0 28 3 1 0 28 26 2 0 28 4 1 0 29 7 1 0 30 3 1 0 31 3 1 0 32 3 1 0 33 8 2 0 33 7 1 0 34 25 1 0 34 12 2 0 35 13 2 0 35 12 1 0 36 2 1 0 37 4 1 0 38 6 1 0 39 8 1 0 40 9 1 0 11 41 1 1 42 12 1 0 43 13 1 0 44 14 1 0 45 14 1 0 46 15 1 0 47 16 1 0 48 20 1 0 49 23 1 0 50 23 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 29 1 0 55 29 1 0 56 29 1 0 M END > (1662) GKB_6HP9_A_1001 > (1662) -1047792.4035842649 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.0704 1.4073 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6954 0.0201 0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8354 -1.0306 -0.1945 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6205 -0.8833 0.2621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0993 0.5477 -0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5277 0.7807 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.7098 -1.0510 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -0.0301 0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -2.3384 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -1.7954 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 1.4916 0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 0.1566 -0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 2.1889 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.1930 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -0.8609 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -1.0661 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 0.7195 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 1.8522 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 0.4358 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 0.3521 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -2.3433 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -2.6519 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -0.7606 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 6 1 0 1 13 1 1 2 14 1 1 3 15 1 6 4 16 1 1 5 17 1 6 18 6 1 0 19 6 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 12 1 0 M END > (1663) GLF_3SCO_A_477 > (1663) -446589.29212795023 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0704 1.4074 -0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6954 0.0202 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8354 -1.0306 0.1945 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6205 -0.8833 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0993 0.5477 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5277 0.7807 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.7098 1.0510 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 -0.0301 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -2.3384 -0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -1.7954 0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 1.4916 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 0.1565 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 2.1889 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.1930 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -0.8608 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -1.0661 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.7195 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.8522 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 0.4360 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.3519 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -2.3432 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -2.6518 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.7608 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 6 1 0 1 13 1 6 2 14 1 6 3 15 1 1 4 16 1 6 5 17 1 1 18 6 1 0 19 6 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 12 1 0 M END > (1664) GLF_4M81_A_501 > (1664) -446595.6232237217 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.5288 -0.3579 -0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3393 -1.0329 0.9934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7348 -2.3144 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -0.2297 1.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4000 1.0070 1.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -0.0006 -0.0909 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0567 -1.1580 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 0.4722 -1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2964 2.0064 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 2.6619 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -0.2102 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.8517 0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.8137 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 1.6735 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -0.5157 -0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -1.2755 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -2.4511 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -1.0733 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -2.7468 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -0.8602 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 0.8671 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 0.7674 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -1.9048 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 0.1550 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 2.4094 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.2366 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 2.4186 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 1.7386 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -0.8315 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 1 11 1 6 12 1 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 16 1 1 0 17 16 2 0 2 18 1 1 19 3 1 0 4 20 1 1 21 5 1 0 6 22 1 1 23 7 1 0 8 24 1 6 25 9 1 0 26 9 1 0 27 10 1 0 28 12 1 0 29 15 1 0 M END > (1665) GLS_1A8I_A_998 > (1665) -595403.1649581658 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4003 -2.4573 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -2.1233 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -0.6622 -0.9863 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6406 0.2253 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -0.1951 0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2844 0.6011 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 0.6291 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2955 1.6500 1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 1.1534 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1167 1.3263 -0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 2.4938 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 2.3546 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 1.0296 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 0.2874 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 0.6233 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 -1.0784 0.3148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -1.6285 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -2.9590 0.5381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -0.9327 0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 0.3795 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -1.8642 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -2.2854 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -2.7827 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -0.5728 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -1.0369 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 1.2176 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.0160 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 1.7416 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 2.1462 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 3.4200 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 -1.6701 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -3.3313 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 -3.4983 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1666) GMP_2FQX_A_400 > (1666) -652299.7945464327 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.3999 -2.4567 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -2.1259 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -0.6650 -0.9849 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6407 0.2220 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -0.1946 0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2849 0.6025 0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.6299 0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2965 1.6527 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 1.1517 -0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1162 1.3252 -0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 2.4934 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 2.3553 -0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 1.0303 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 0.2891 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6618 0.6261 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 -1.0773 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -1.6285 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -2.9595 0.5339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -0.9335 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 0.3791 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -1.8643 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -2.2904 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -2.7856 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -0.5778 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -1.0347 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 1.2185 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -0.0150 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 1.7430 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 2.1441 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 3.4194 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.6684 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -3.3318 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -3.4974 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1667) GMP_2QVN_A_500 > (1667) -652300.6665938565 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4001 2.4568 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 2.1252 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 0.6642 -0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6408 -0.2229 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.1947 0.4033 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2849 -0.6018 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -0.6298 0.9133 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2961 -1.6524 1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -1.1522 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1164 -1.3254 -0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -2.4935 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 -2.3550 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -1.0301 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.2886 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 -0.6254 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 1.0776 0.3142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 1.6285 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 2.9595 0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.9333 0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -0.3791 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 1.8643 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 2.2892 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 2.7847 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 0.5763 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 1.0354 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 -1.2186 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 0.0150 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -1.7418 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -2.1447 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -3.4196 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 1.6689 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 3.3316 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 3.4973 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1668) GMP_3IEX_C_301 > (1668) -652303.275512301 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4001 2.4566 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 2.1258 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.6650 -0.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6407 -0.2221 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 0.1945 0.4029 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2847 -0.6030 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -0.6295 0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2960 -1.6521 1.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -1.1516 -0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1162 -1.3253 -0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -2.4934 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -2.3552 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -1.0303 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -0.2891 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.6261 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 1.0773 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 1.6285 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 2.9596 0.5336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 0.9335 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -0.3791 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 1.8643 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 2.2902 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 2.7855 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 0.5777 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.0346 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -1.2194 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 0.0157 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -1.7429 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -2.1441 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -3.4194 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 1.6685 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 3.3318 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 3.4975 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1669) GMP_4DT9_B_401 > (1669) -652300.1404415009 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.3998 -2.4571 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -2.1223 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -0.6617 -0.9878 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6399 0.2273 -1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.1964 0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2851 0.5980 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 0.6288 0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2984 1.6495 1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 1.1542 -0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1168 1.3271 -0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 2.4943 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 2.3547 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 1.0297 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 0.2870 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 0.6222 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 -1.0786 0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -1.6282 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -2.9589 0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.9321 0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 0.3800 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -1.8639 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -2.2826 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -2.7826 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -0.5724 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -1.0393 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 1.2162 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.0158 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 1.7366 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 2.1473 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.4207 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -1.6705 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -3.3304 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 -3.4978 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1670) GMP_5IGS_A_403 > (1670) -652306.9396238497 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4000 2.4569 0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 2.1254 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 0.6643 -0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6403 -0.2226 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 0.1948 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2851 -0.6010 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.6305 0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2970 -1.6534 1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -1.1522 -0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1165 -1.3256 -0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -2.4936 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -2.3550 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -1.0300 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.2885 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 -0.6251 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 1.0777 0.3142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.6285 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 2.9595 0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 0.9332 0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 -0.3792 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 1.8642 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 2.2895 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 2.7848 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 0.5763 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 1.0355 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 -1.2180 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 0.0138 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -1.7419 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -2.1447 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -3.4197 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 1.6691 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 3.3315 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 3.4972 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 6 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1671) GMP_5VYR_B_302 > (1671) -652302.9199542749 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.3998 -2.4569 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -2.1257 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -0.6647 0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6401 0.2221 1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -0.1947 -0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2852 0.6012 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.6306 -0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2972 1.6538 -1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.1521 0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1164 1.3255 0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 2.4936 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 2.3551 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 1.0301 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.2886 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 0.6253 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -1.0776 -0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -1.6285 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -2.9595 -0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -0.9333 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 0.3792 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -1.8641 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -2.2902 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -2.7851 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -0.5769 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -1.0352 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 1.2178 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 -0.0136 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 1.7424 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 2.1444 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 3.4197 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -1.6690 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -3.3315 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -3.4973 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 20 13 2 0 20 10 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 6 26 6 1 0 7 27 1 6 28 8 1 0 9 29 1 1 30 11 1 0 31 16 1 0 32 18 1 0 33 18 1 0 M END > (1672) GMP_6D9M_A_203 > (1672) -652304.2545023998 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -4.7487 -0.1458 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 0.5597 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 2.0703 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 0.3324 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 0.0183 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -0.6190 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -1.1023 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.1523 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -0.3277 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -0.9660 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -1.4551 -1.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7160 -2.0446 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -1.3819 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -1.9122 1.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -0.0203 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.8159 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 2.0693 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 2.4248 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 1.6469 -1.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 0.4471 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -0.3698 -1.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 0.0345 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7285 0.2167 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 -1.2198 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 2.2891 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 2.5737 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 2.4797 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 0.8341 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5180 -0.7283 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 0.7396 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.7517 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.5952 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 0.6400 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.2097 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.2183 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -2.9637 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 0.4687 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 2.7486 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 3.3893 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 0.0695 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 21 11 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 3 1 0 26 3 1 0 27 3 1 0 28 4 1 0 29 4 1 0 30 4 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 11 35 1 6 36 12 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 21 1 0 M END > (1673) GN5_5AL1_A_2167 > (1673) -564378.446151162 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.7848 0.2410 1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0727 -0.9805 0.8357 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 1.3745 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7211 0.9861 -0.8317 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 1.6909 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3628 2.2322 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 0.4238 -0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5430 0.6920 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -0.7630 0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4848 -0.3158 1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.5063 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -2.0366 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -0.0945 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -0.6681 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 0.5847 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 2.2837 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 2.4561 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 1.5951 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 0.1742 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 1.3847 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.4771 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -2.3453 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.8237 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -1.2935 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -1.6465 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -0.8006 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -0.0048 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 4 2 0 13 2 1 0 14 13 1 0 1 15 1 1 3 16 1 1 5 17 1 6 18 6 1 0 7 19 1 6 20 8 1 0 9 21 1 6 22 11 1 0 23 11 1 0 24 12 1 0 25 14 1 0 26 14 1 0 27 14 1 0 M END > (1674) GNL_3SUS_A_2000 > (1674) -669560.5019672546 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.7848 0.2418 -1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0728 -0.9799 -0.8361 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 1.3747 -0.2495 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7207 0.9857 0.8323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 1.6910 0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3629 2.2327 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 0.4236 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5434 0.6914 1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -0.7628 -0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4848 -0.3151 -1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -1.5065 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -2.0378 0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -0.0949 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -0.6688 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 0.5859 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 2.2841 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 2.4558 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 1.5960 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 0.1738 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 1.3848 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -1.4768 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -2.3450 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -0.8239 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -1.2953 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -0.7961 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -0.0083 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -1.6497 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 4 2 0 13 2 1 0 14 13 1 0 1 15 1 6 3 16 1 6 5 17 1 1 18 6 1 0 7 19 1 1 20 8 1 0 9 21 1 1 22 11 1 0 23 11 1 0 24 12 1 0 25 14 1 0 26 14 1 0 27 14 1 0 M END > (1675) GNL_5L7V_A_601 > (1675) -669565.448064423 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 0.5818 -0.8731 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -1.1593 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -0.5978 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 2.3385 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 1.5921 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 0.9116 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 0.7513 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.4647 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -1.9057 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 -1.6069 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.4636 2.5779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -1.3301 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -0.4136 0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3027 -0.1403 3.4671 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 1.0562 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -0.5341 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.3517 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 0.4788 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 2.6533 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 2.9426 0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 1.9910 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 2.1303 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 1.2872 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 0.3423 -0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 0.2394 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 1.4043 0.8762 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 -0.4420 0.0956 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -0.4323 1.2883 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 -0.2099 -1.6127 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -1.7883 -1.4577 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -1.8616 -1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.3559 -0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -2.8534 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -0.7103 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 1.7271 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.2072 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -2.0938 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -0.6322 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 0.0913 4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -0.5018 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 1.2547 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 1.6884 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 1.0142 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -0.0355 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 3.7364 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 2.3804 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 2.6667 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 1.1561 -3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -2.3920 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -3.8911 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -2.7944 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -2.2508 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 6 5 2 0 7 6 1 0 8 1 2 0 9 8 1 0 10 8 1 0 10 2 2 0 11 3 2 0 11 1 1 0 12 2 1 0 13 12 1 0 14 3 1 0 15 13 1 0 16 13 1 0 17 15 1 0 17 4 1 0 18 17 1 0 18 16 1 0 19 4 1 0 20 4 2 0 21 19 1 0 22 21 2 0 22 5 1 0 23 21 1 0 23 7 2 0 24 6 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 16 1 0 30 16 1 0 31 9 2 0 32 9 1 0 33 32 1 0 34 1 1 0 35 5 1 0 36 7 1 0 37 10 1 0 13 38 1 6 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 43 18 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 22 1 0 48 23 1 0 49 32 1 0 50 33 1 0 51 33 1 0 52 33 1 0 M END > (1676) GOD_6DKI_A_802 > (1676) -1125723.2494043391 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 -1.3994 0.4979 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.9193 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -0.9783 -0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2877 1.2708 -0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 2.3058 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 -1.7241 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -1.4936 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2932 -2.8316 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6447 -0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4342 -1.1459 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 0.8029 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0925 1.7196 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 1.5115 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 -1.1222 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.2382 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 2.4319 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -1.1246 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.4069 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -3.3153 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.6736 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -2.1091 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 0.8193 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 2.7660 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 1.5627 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 0.5561 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 3 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 3 14 1 6 15 4 1 0 16 5 1 0 17 6 1 0 7 18 1 1 19 8 1 0 9 20 1 6 21 10 1 0 11 22 1 1 23 12 1 0 24 12 1 0 25 13 1 0 M END > (1677) GOX_1E6S_M_921 > (1677) -453005.04722082167 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 1.3994 -0.4979 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.9194 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 0.9782 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2877 -1.2708 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -2.3058 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 1.7242 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.4936 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2932 2.8316 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 0.6447 -0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4342 1.1460 0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.8029 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0923 -1.7197 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 -1.5115 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 1.1219 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -2.2380 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -2.4320 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 1.1247 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.4072 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.3153 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 0.6737 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 2.1091 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -0.8193 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -2.7660 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.5628 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 -0.5561 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 3 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 3 14 1 6 15 4 1 0 16 5 1 0 17 6 1 0 7 18 1 1 19 8 1 0 9 20 1 6 21 10 1 0 11 22 1 1 23 12 1 0 24 12 1 0 25 13 1 0 M END > (1678) GOX_1UWU_A_1490 > (1678) -453005.8985292884 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 1.3993 0.4980 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.9194 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -0.9780 0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2876 1.2709 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 2.3058 -0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -1.7240 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.4934 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2928 -2.8316 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -0.6448 0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4340 -1.1461 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 0.8029 -0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0926 1.7194 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 1.5111 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -1.1216 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 2.2381 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 2.4318 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1245 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -1.4067 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -3.3151 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -0.6741 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 -2.1092 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 0.8197 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 2.7659 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 1.5624 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.5557 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 3 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 3 14 1 1 15 4 1 0 16 5 1 0 17 6 1 0 7 18 1 6 19 8 1 0 9 20 1 1 21 10 1 0 11 22 1 6 23 12 1 0 24 12 1 0 25 13 1 0 M END > (1679) GOX_2J78_B_1446 > (1679) -453006.9441243865 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 1.6841 -0.4263 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -1.4464 -1.9272 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 0.4171 0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -0.6109 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 0.0710 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 -0.0145 -0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.8908 0.7913 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 1.0980 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.8181 2.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 0.5145 0.6871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9424 1.0652 -0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4649 2.3297 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 0.0315 -0.8859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3992 -1.1036 -1.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -0.3140 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4540 0.8181 0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.8793 1.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5059 -0.7756 1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 -2.3776 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -3.1198 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 0.5873 -1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 1.6976 -1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -0.9332 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.3945 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 1.2226 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 1.2025 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 2.2370 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -1.9066 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 -1.0781 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 1.1988 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -0.3135 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -2.5549 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -2.7067 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -3.1318 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -0.2019 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 0.8110 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 2.4413 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 4 1 2 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 8 3 1 0 9 8 2 0 10 3 1 0 11 10 1 0 12 11 1 0 13 11 1 0 13 14 1 6 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 18 10 1 0 19 17 1 0 20 19 1 0 21 13 1 0 22 21 1 0 23 1 1 0 24 7 1 0 10 25 1 1 11 26 1 6 27 12 1 0 28 14 1 0 15 29 1 6 30 16 1 0 17 31 1 1 32 19 1 0 33 19 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 22 1 0 M END > (1680) GP0_3SYM_A_843 > (1680) -778232.5057182153 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -0.0715 0.3059 0.2504 P 0 0 1 0 0 5 0 0 0 0 0 0 0.5487 0.0268 -1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.9321 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.6004 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 1.5117 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 -0.9257 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -0.5381 -0.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8856 0.9931 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 1.4337 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -1.2000 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -0.9426 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 -0.3357 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 0.7063 -0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.9683 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -1.9076 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -0.8413 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 1.4935 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 1.2906 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.1000 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -1.1586 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -0.3511 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -1.9751 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 0.0093 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -1.0911 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 1.1432 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 1.4217 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -0.3416 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 1 5 1 1 6 2 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 3 1 0 12 11 1 0 13 12 1 0 14 6 1 0 15 6 1 0 7 16 1 6 17 8 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 11 1 0 23 12 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 3 1 0 M CHG 2 3 1 5 -1 M END > (1681) GPE_5T1P_B_401 > (1681) -657017.6823359153 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 1.6535 -0.8973 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -2.0216 -1.4834 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -1.0679 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -0.2426 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -0.3060 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 0.7040 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 0.9255 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 1.8082 1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 0.2422 0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1432 0.0627 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 1.2800 -0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1854 2.5235 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 1.4124 -0.3488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9284 2.2567 -1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 0.0301 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3636 0.0950 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -0.9492 0.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9141 -0.9954 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -2.3739 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -2.5026 0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -1.5172 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 1.3282 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 0.6251 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 0.9149 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 2.7097 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 1.8155 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 3.0059 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -0.3286 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 0.8479 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.6103 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -3.0648 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -2.6437 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -1.7849 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 2 0 10 9 1 0 10 7 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 18 9 1 0 19 17 1 0 20 19 1 0 21 1 1 0 22 6 1 0 9 23 1 1 11 24 1 6 25 12 1 0 13 26 1 1 27 14 1 0 15 28 1 6 29 16 1 0 17 30 1 1 31 19 1 0 32 19 1 0 33 20 1 0 M END > (1682) GPK_3SYR_A_843 > (1682) -706314.3542921658 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -3.7419 -2.3107 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -2.0589 0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3614 -0.9703 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 0.3704 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 1.3672 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 2.6173 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 2.8605 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 1.8686 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 0.6198 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -0.3992 -0.9262 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4555 -1.6178 -0.0249 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6007 -2.6992 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -3.5569 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -4.5982 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -2.7031 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 0.1416 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 0.6727 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 0.9962 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 0.7972 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 0.3281 -1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -0.0036 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.0264 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 1.5151 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 1.1913 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 0.1848 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 1.7641 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 3.5493 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -2.9748 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 -2.7837 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -1.3793 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -2.9899 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -0.9187 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 -1.2188 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 1.1897 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 3.8272 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 2.0608 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.7375 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -1.2776 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -2.2254 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -3.3188 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -4.0840 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -5.1957 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -4.1099 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -5.2661 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -2.0583 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -2.0867 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -3.3465 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 0.8307 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 1.3854 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 0.2033 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -0.3864 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 0.7546 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.8188 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 4.3772 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 10 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 24 1 0 27 6 1 0 28 1 1 0 29 1 1 0 30 1 1 0 2 31 1 1 32 3 1 0 33 3 1 0 34 5 1 0 35 7 1 0 36 8 1 0 10 37 1 6 11 38 1 1 39 12 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 15 1 0 48 17 1 0 49 18 1 0 50 20 1 0 51 21 1 0 52 22 1 0 53 23 1 0 54 27 1 0 M CHG 2 11 1 26 -1 M END > (1683) GQD_5FQP_A_1549 > (1683) -736621.2233723288 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.9830 2.5174 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 2.0906 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 1.2539 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 0.1137 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 0.1203 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.1485 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.3209 0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.6440 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -0.6362 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 -0.9648 -0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -1.5653 -0.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.1601 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -1.9091 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -1.1300 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -1.6388 0.0801 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 2.8780 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 2.9464 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 1.4889 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.8638 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.8883 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 1.3194 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -1.8747 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -0.2479 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -2.8797 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 12 5 2 0 13 12 1 0 14 13 1 0 14 4 1 0 15 14 2 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 8 1 0 22 10 1 0 23 10 1 0 24 13 1 0 M END > (1684) GSY_4AD6_B_1159 > (1684) -687228.3458946283 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 1.1087 -0.6050 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -1.2026 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 0.8650 -0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0426 -1.1824 0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -2.5877 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.4526 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.6036 0.5576 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0061 2.9491 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 0.9544 0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7267 1.0551 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 -0.5108 0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4693 -1.2913 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -1.5898 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 0.9746 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.1839 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -2.8689 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 0.7372 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 1.5385 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 3.2880 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 1.4931 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 1.9698 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -0.4969 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -0.7080 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -2.2517 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -0.7606 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 3 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 3 14 1 6 15 4 1 0 16 5 1 0 17 6 1 0 7 18 1 1 19 8 1 0 9 20 1 1 21 10 1 0 11 22 1 1 23 12 1 0 24 12 1 0 25 13 1 0 M END > (1685) GTL_1UWT_B_1491 > (1685) -453004.3605129591 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 1.1093 0.6039 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.2001 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.8659 0.3634 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0414 1.1827 -0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 2.5851 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.4552 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -1.6034 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0091 -2.9488 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -0.9529 -0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7288 -1.0541 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.5126 -0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4679 1.2940 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 1.5921 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -0.9749 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 2.1842 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.8651 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.7403 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -1.5384 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -3.2886 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -1.4905 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -1.9690 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.4995 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 0.7115 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 2.2546 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 0.7625 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 1 0 7 3 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 3 14 1 1 15 4 1 0 16 5 1 0 17 6 1 0 7 18 1 6 19 8 1 0 9 20 1 6 21 10 1 0 11 22 1 6 23 12 1 0 24 12 1 0 25 13 1 0 M END > (1686) GTL_2J79_A_1446 > (1686) -453004.87134808063 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 4.8284 0.1803 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -1.1441 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.6738 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 -0.9019 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -1.5997 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -0.9043 -0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3702 0.4756 -0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5517 1.2019 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -0.6513 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 0.3914 0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1780 1.2123 -0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4610 2.5467 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5825 -0.1125 1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 0.0106 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5117 1.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -1.0344 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 -0.8005 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -2.1012 -1.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -1.8540 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.1952 -1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -1.9220 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 1.0219 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 0.9346 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0387 1.6249 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 2.4194 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 2.5306 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 1.8358 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.0401 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 0.7037 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -0.9282 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -1.7423 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -0.8426 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 -1.6117 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5371 -2.6302 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -1.5355 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 0.3966 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.6912 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 1.0139 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 1.1545 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 2.6449 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 0.5077 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -2.2211 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -2.3010 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 0.3139 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 1.5339 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 2.9550 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 3.1541 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 1.9113 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 1 0 11 10 1 0 11 7 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 3 2 0 17 16 1 0 17 13 1 0 18 3 1 0 19 18 2 0 20 19 1 0 20 17 2 0 21 3 1 0 21 2 1 0 22 1 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 2 1 0 32 4 1 0 33 5 1 0 34 5 1 0 6 35 1 6 7 36 1 6 37 8 1 0 10 38 1 1 11 39 1 6 40 12 1 0 41 14 1 0 42 19 1 0 43 21 1 0 44 23 1 0 45 24 1 0 46 25 1 0 47 26 1 0 48 27 1 0 M END > (1687) GUB_3GUB_A_296 > (1687) -799510.9414136197 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 3.7038 -0.0233 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -1.7456 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 0.4308 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 2.3428 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 3.6906 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 -1.5280 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -1.3595 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -0.4052 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 0.3746 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 0.0810 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -2.5990 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -1.2677 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 2.1169 -0.2991 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 1.1870 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -2.2754 1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -2.1638 -0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0942 -0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -0.3702 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 1.3461 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 1.0661 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 0.2092 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -0.7493 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 4.3786 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 3.6438 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 4.0891 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 -2.2704 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2794 -1.9695 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 -0.2676 -2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 1.1159 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -3.6349 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -2.5082 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -1.6012 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 -1.1610 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 1.9185 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 1.8751 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 1.2629 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 2.0628 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 0.6399 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 -0.8891 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 3 2 0 11 2 1 0 12 10 1 0 13 4 1 0 13 3 1 0 14 10 1 0 14 4 2 0 15 12 1 0 15 11 1 0 16 2 2 0 17 16 1 0 17 1 2 0 18 3 1 0 18 2 1 0 18 1 1 0 19 1 1 0 20 14 1 0 21 20 1 0 21 9 1 0 22 21 2 0 22 6 1 0 23 5 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 19 1 0 35 19 1 0 36 19 1 0 37 20 1 0 38 20 1 0 39 22 1 0 M END > (1688) GUJ_6DL2_A_201 > (1688) -813488.4304085799 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 4.9925 -1.3276 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -0.4697 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 4.0771 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 3.2286 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 0.4558 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 -0.2281 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 0.2975 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 3.6384 0.9114 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 1.5184 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 1.6737 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 -1.2886 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -1.7882 0.4129 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.2924 -2.5314 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 0.4637 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 -0.3648 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 -2.4367 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4123 2.1728 -1.7962 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -0.0995 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 0.4899 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 1.8242 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 2.3268 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 1.9557 0.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 1.4693 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 0.0857 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -0.8399 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -0.9348 -1.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -1.8685 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -2.5922 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.9632 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -2.1023 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 0.4921 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 5.1294 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 3.5989 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5253 -0.2592 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 1.9859 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 2.2398 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -0.7066 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -2.1889 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 -0.7076 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 0.6212 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 0.8139 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 1.0676 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -1.4083 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -1.1099 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 2.5040 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -2.8135 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8700 -1.4644 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8284 -2.0656 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -3.2847 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -3.9403 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -2.3927 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 6 5 2 0 7 6 1 0 8 3 1 0 9 7 2 0 10 5 1 0 12 11 1 0 12 6 1 0 13 12 2 0 16 12 2 0 17 9 1 0 17 10 2 0 18 5 1 0 19 18 1 0 19 15 1 0 20 19 2 0 21 20 1 0 21 8 2 0 22 4 1 0 23 22 2 0 23 21 1 0 24 23 1 0 24 15 2 0 25 24 1 0 25 2 1 0 26 1 1 0 26 14 1 0 27 26 1 0 28 1 1 0 29 28 2 0 30 29 1 0 30 25 2 0 31 2 1 0 32 3 1 0 33 4 1 0 34 7 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 14 1 0 41 14 1 0 42 14 1 0 43 15 1 0 44 18 1 0 45 20 1 0 46 27 1 0 47 27 1 0 48 27 1 0 49 28 1 0 50 29 1 0 51 30 1 0 M END > (1689) GV5_6HVI_A_601 > (1689) -1050647.7917107213 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7634 0.7001 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 2.1365 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -0.2708 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -0.1448 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -1.1960 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 1.0076 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -1.0920 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 1.1086 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 0.0619 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.4442 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 -1.2173 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 0.0753 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 2.7677 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 2.3277 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.4183 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -2.0927 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 1.8186 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -1.9135 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 2.0078 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 0.1432 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -2.4205 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 0.4817 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 3 1 0 11 10 2 0 12 11 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 2 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 12 1 0 M END > (1690) GVG_2UW3_A_1351 > (1690) -311825.7130460702 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7925 -0.7018 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -2.1294 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 0.2863 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 0.1569 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 1.2002 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.9920 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 1.0932 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -1.0960 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.0567 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 1.4352 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 1.1042 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 -0.1788 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -2.2473 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -2.4779 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -2.7459 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 2.0938 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -1.7980 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.9088 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -1.9926 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 -0.1409 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 2.4251 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 1.6973 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 3 2 0 11 10 1 0 12 11 1 0 12 1 2 0 13 2 1 0 14 2 1 0 15 2 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 11 1 0 M END > (1691) GVG_5AK4_A_1552 > (1691) -311826.1270236028 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 -0.7910 -2.1181 -0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3476 -2.3438 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -1.0719 0.7299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9812 0.7517 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -0.2203 -0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7854 -0.5204 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 -1.1070 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.1422 -1.4818 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8591 0.9356 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2133 2.3429 -0.9926 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2471 3.4201 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -0.2993 1.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 1.4151 3.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 1.0964 2.2735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -0.7375 -1.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.7549 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.1128 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 0.9413 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 2.5886 0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 3.3700 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.4043 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -0.5052 1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -0.9844 -0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -1.5430 0.3216 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.1700 -3.0717 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -3.0987 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -2.7289 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.3625 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 0.7969 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 -2.1892 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -0.7112 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 -0.8542 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.1362 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.7012 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 2.4169 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 3.2854 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 4.4067 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -0.4136 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 2.3025 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 1.1862 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 1.9405 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 0.7007 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -1.3247 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 0.1909 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 2.9301 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 2.5735 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 4 1 0 12 3 1 0 13 4 1 0 14 4 2 0 15 6 1 0 15 5 1 0 17 6 2 0 18 9 1 0 19 10 1 0 20 11 1 0 21 8 1 0 21 1 1 0 24 23 1 0 24 22 2 0 24 16 2 0 24 1 1 0 1 25 1 6 26 2 1 0 27 2 1 0 3 28 1 1 5 29 1 1 30 7 1 0 31 7 1 0 32 7 1 0 8 33 1 6 9 34 1 1 10 35 1 6 36 11 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 15 1 0 44 18 1 0 45 19 1 0 46 20 1 0 M CHG 2 14 1 23 -1 M END > (1692) GYG_6BR5_A_512 > (1692) -1036845.8390300041 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.2175 -0.9101 0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5364 0.5959 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5244 1.3371 -0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8960 0.9864 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0755 -0.5367 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4629 -0.9675 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -2.7578 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -1.3504 -0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 0.8528 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 2.7337 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 1.6118 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.1775 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -0.6716 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -1.4469 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 0.9638 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.0109 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 1.3180 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -0.8548 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -2.0507 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -0.4893 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -3.1569 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -3.2259 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -2.9558 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.3171 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 2.9105 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 2.5258 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 0.2520 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 1 2 15 1 1 3 16 1 6 4 17 1 1 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1693) GYP_1GIC_B_238 > (1693) -456187.77248118736 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.2172 -0.9106 0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5370 0.5952 0.6152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5253 1.3369 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8954 0.9868 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0756 -0.5362 0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4631 -0.9665 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 -2.7584 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -1.3511 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 0.8514 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 2.7334 -0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 1.6124 -0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -1.1772 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -0.6699 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -1.4479 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 0.9631 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 1.0108 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 1.3187 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -0.8546 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -2.0497 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -0.4884 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -2.9565 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -3.1564 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -3.2276 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 0.3160 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 2.9101 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 2.5263 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 0.2535 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 1 2 15 1 1 3 16 1 6 4 17 1 1 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1694) GYP_1HKD_A_1184 > (1694) -456183.69180374104 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.2172 0.9106 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5367 -0.5952 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5253 -1.3367 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8954 -0.9866 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0757 0.5364 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4632 0.9663 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 2.7580 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 1.3507 0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -0.8516 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -2.7332 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 -1.6122 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 1.1775 -0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 0.6700 0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 1.4480 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.9630 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -1.0104 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.3186 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.8548 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.0495 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.4878 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 2.9557 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 3.1560 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 3.2275 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -0.3161 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -2.9098 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.5261 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -0.2534 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 6 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1695) GYP_1LOA_A_182 > (1695) -456190.9776253358 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -1.2174 0.9103 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5368 -0.5955 -0.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5249 -1.3371 0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8957 -0.9865 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0755 0.5365 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4629 0.9671 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 2.7583 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 1.3509 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -0.8521 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -2.7337 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.6119 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 1.1773 -0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 0.6706 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.4473 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -0.9634 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.0113 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -1.3184 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 0.8548 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 2.0503 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.4891 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 3.1567 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 3.2268 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 2.9565 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -0.3164 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -2.9105 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -2.5260 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -0.2528 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 6 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1696) GYP_1N3O_A_1001 > (1696) -456191.46208336 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 1.2170 -0.9108 -0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5370 0.5949 -0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5255 1.3367 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8951 0.9870 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0757 -0.5360 -0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4633 -0.9661 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -2.7586 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -1.3512 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.8510 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 2.7332 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 1.6129 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -1.1773 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 -0.6697 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -1.4482 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 0.9628 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 1.0101 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 1.3188 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -0.8542 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -2.0493 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.4878 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -3.1566 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -3.2277 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -2.9566 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.3155 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 2.9093 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 2.5268 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 0.2539 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 6 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1697) GYP_1WS4_A_501 > (1697) -456186.5297203257 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 1.2172 -0.9105 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5365 0.5954 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5250 1.3369 0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8956 0.9866 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0758 -0.5364 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4632 -0.9666 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 -2.7579 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -1.3506 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 0.8520 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 2.7335 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 1.6120 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -1.1775 -0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -0.6708 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -1.4477 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.9631 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 1.0107 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 1.3186 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -0.8547 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -2.0497 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -0.4878 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -3.1570 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -3.2264 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -2.9556 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.3163 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 2.9101 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.5259 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.2526 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 6 3 16 1 1 4 17 1 6 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (1698) GYP_3R52_C_200 > (1698) -456186.2618947351 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 3.9535 -1.8000 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 0.5397 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 0.9409 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -0.0278 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.3584 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -3.6630 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -3.7955 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.6726 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -2.3969 0.2026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -1.4245 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 0.9757 -0.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7462 1.2868 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 3.2154 -0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2953 -2.9749 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -0.7871 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -2.4138 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -2.4392 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 -1.0371 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 -0.4558 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -0.4514 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2821 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 2.7748 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 4.6995 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 5.0419 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 5.2786 1.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 2.9539 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.4728 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 1.2258 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 1.9900 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.2742 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -4.8055 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -3.0673 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 1.4314 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 0.9731 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 0.7111 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 2.6213 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -1.0836 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -3.3218 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 3.3468 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 2.9658 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 5.3352 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 4.9053 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 3.5375 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 3.2735 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 0.8910 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 1.3062 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 8 2 0 12 11 1 0 14 1 2 0 15 2 1 0 15 1 1 0 16 5 1 0 17 16 1 0 17 6 1 0 18 9 1 0 19 18 2 0 20 18 1 0 20 11 1 0 20 10 1 0 21 17 2 0 21 10 1 0 22 13 1 0 22 12 1 0 23 13 1 0 24 23 1 0 25 24 3 0 26 13 1 0 27 26 1 0 27 11 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 7 1 0 32 9 1 0 11 33 1 6 34 12 1 0 35 12 1 0 13 36 1 1 37 15 1 0 38 16 1 0 39 22 1 0 40 22 1 0 41 23 1 0 42 23 1 0 43 26 1 0 44 26 1 0 45 27 1 0 46 27 1 0 M END > (1699) GYQ_6HZU_B_1201 > (1699) -773098.416846937 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -0.9843 -2.7514 0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -2.2908 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 -2.4923 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -1.5956 -1.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0507 -1.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5914 0.4698 -1.3106 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8291 1.0780 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.9562 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8872 1.6761 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 1.8874 0.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -0.5244 0.2555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4063 -0.6431 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -1.2375 0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6452 -2.5720 0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 1.1008 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 1.2652 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 0.7990 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 2.0013 0.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 2.2648 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 1.6912 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 0.1698 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -2.8642 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -1.5589 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -3.2275 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -1.2156 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -1.5093 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 0.6397 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 1.4417 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.6580 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 1.0930 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 1.0490 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -1.0066 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -1.5575 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -0.7664 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -2.9801 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 2.3148 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 1.8069 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 3.3468 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 2.0137 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 2.1053 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 -0.1734 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6381 -0.2071 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -0.2528 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 11 1 0 13 5 1 0 14 13 1 0 15 6 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 3 1 0 23 3 1 0 24 3 1 0 25 4 1 0 5 26 1 6 6 27 1 6 8 28 1 1 29 9 1 0 30 9 1 0 31 10 1 0 11 32 1 6 33 12 1 0 13 34 1 1 35 14 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 21 1 0 M END > (1700) GYU_4AML_B_1172 > (1700) -694903.1701951749 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.1011 1.0929 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 0.2242 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 2.2967 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 0.8961 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -1.0940 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -1.5886 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 2.1305 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.5772 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -0.7997 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 3.1404 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 1.3454 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -1.9416 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -1.3739 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -2.1415 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 0.7554 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -0.6042 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -2.8919 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 3.0171 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 4.0663 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 2.3918 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -2.9025 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -1.4427 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 -2.4238 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -2.7029 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -1.1644 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 1.3409 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 -1.0509 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -3.8667 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -2.3396 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -3.0368 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 1 0 5 2 1 0 6 5 2 0 7 4 2 0 7 3 1 0 8 1 1 0 9 8 2 0 9 6 1 0 10 7 1 0 11 8 1 0 12 5 1 0 13 9 1 0 14 12 1 0 15 11 2 0 16 15 1 0 16 13 2 0 17 14 1 0 18 10 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 12 1 0 23 13 1 0 24 14 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 29 17 1 0 30 17 1 0 M END > (1701) H05_4CWF_A_1224 > (1701) -463988.52513794205 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 2.3571 -1.2773 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -0.2218 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -0.2820 -0.9889 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 1.0215 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 1.3440 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 2.4535 0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 0.1955 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -1.1122 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 0.4178 0.8535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.1418 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.6398 0.7906 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8944 -2.0409 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -0.5529 -0.5593 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2960 -1.5196 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 0.8613 -0.8065 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8707 1.8239 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 1.3853 0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -1.2036 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.7500 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -3.0494 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -0.4653 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -2.2299 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 -2.7839 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.8240 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -1.1787 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 0.7236 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 2.0291 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 1.4095 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 2.7607 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 1.7679 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 8 1 2 0 9 7 2 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 4 1 0 20 10 1 0 11 21 1 1 22 12 1 0 23 12 1 0 13 24 1 6 25 14 1 0 15 26 1 6 27 16 1 0 28 16 1 0 29 16 1 0 30 17 1 0 M END > (1702) H2B_1TG2_A_426 > (1702) -533886.3520994983 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -2.3545 1.2780 -0.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 0.2227 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 0.2826 -0.9958 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -1.0203 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -1.3429 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -2.4518 0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -0.1953 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 1.1126 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -0.4185 0.8555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 2.1420 0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 0.6385 0.7918 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8959 2.0396 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 0.5524 -0.5599 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2942 1.5187 -0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.8618 -0.8094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 -1.8239 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -1.3864 0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 1.2040 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -1.7484 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 3.0498 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 0.4630 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 2.2268 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 2.7828 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 0.8243 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 1.1774 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 -0.7239 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -1.4087 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -2.7604 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -2.0299 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 -1.7693 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 8 1 2 0 9 7 2 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 4 1 0 20 10 1 0 11 21 1 1 22 12 1 0 23 12 1 0 13 24 1 6 25 14 1 0 15 26 1 6 27 16 1 0 28 16 1 0 29 16 1 0 30 17 1 0 M END > (1703) H2B_4CX1_A_600 > (1703) -533883.3249345145 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.2444 -1.1355 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -0.9945 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 0.1039 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 0.6465 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -0.1142 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 0.2936 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.3108 1.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 1.0307 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 2.0558 -0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.8544 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 0.7263 -0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 -0.3001 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -0.2387 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -1.4924 0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -2.2594 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -1.6039 -0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.8894 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.6236 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 0.5831 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.6975 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -0.5773 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 2.2423 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 2.7274 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -3.3108 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -1.9872 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 10 1 0 24 15 1 0 25 16 1 0 M END > (1704) H35_2UY5_A_1313 > (1704) -461833.954637002 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.4926 0.8864 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -0.2427 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -1.2084 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -0.7592 0.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 0.5226 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 1.2601 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 1.8532 0.9309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.1642 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.9125 -0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 1.3302 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.0536 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -0.7255 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -0.2196 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -1.3309 0.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 -2.3959 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -2.0831 -0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.8346 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -0.3168 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -2.2151 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 0.5661 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 2.0664 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.8256 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 2.0005 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -1.3688 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -3.4012 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 2 0 16 12 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 10 1 0 24 14 1 0 25 15 1 0 M END > (1705) H35_3T4S_B_400 > (1705) -461825.4405663899 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.2450 -1.1325 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -0.9933 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 0.1024 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 0.6449 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -0.1129 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 0.2946 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 1.3113 1.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 1.0307 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 2.0555 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 1.8537 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 0.7254 -0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -0.3007 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.2389 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -1.4923 0.7995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -2.2598 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 -1.6047 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -1.8840 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 -1.6216 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 0.5796 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 0.6986 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -0.5766 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 2.2428 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 2.7266 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 -3.3111 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -1.9884 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 1 1 0 18 2 1 0 19 3 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 10 1 0 24 15 1 0 25 16 1 0 M END > (1706) H35_4JHH_A_201 > (1706) -461833.81436215993 $$$$ RDKit 3D 44 48 0 0 0 0 0 0 0 0999 V2000 -1.3957 -2.1308 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -2.8006 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.0919 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -4.5055 -0.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.7114 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -0.1189 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 4.2118 -0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 1.3011 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 1.4364 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 2.2941 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 3.6855 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 3.2054 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 3.4230 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 2.3169 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.9550 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -0.8080 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -3.2768 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -3.3375 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 -4.2429 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -2.8610 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -2.3197 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.2433 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 2.0328 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 1.6345 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 0.6114 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 0.2546 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.9273 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -3.8780 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 -2.5813 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 2.3125 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 4.3028 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 4.3887 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 3.4901 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.4795 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -2.4643 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -3.1162 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -4.2278 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -5.0394 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.3052 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 1.1038 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 1.9049 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 0.0930 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -0.5425 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 0.6513 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 6 5 1 0 8 6 1 0 9 8 2 0 10 8 1 0 11 10 1 0 11 7 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 6 2 0 16 1 1 0 18 17 1 0 18 4 1 0 19 4 2 0 20 19 1 0 20 1 1 0 21 20 2 0 21 18 1 0 22 9 1 0 22 5 1 0 23 12 1 0 23 10 2 0 24 14 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 15 1 0 28 2 1 0 29 3 1 0 30 9 1 0 31 11 1 0 32 13 1 0 33 13 1 0 34 15 1 0 35 17 1 0 36 17 1 0 37 17 1 0 38 19 1 0 39 21 1 0 40 23 1 0 41 24 1 0 42 25 1 0 43 26 1 0 44 27 1 0 M END > (1707) H3E_6I5I_A_501 > (1707) -728055.3657746391 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -4.0169 -1.8184 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -0.6183 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 0.5823 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.3603 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.5819 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -0.6303 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 1.0851 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 1.8233 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 3.1016 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 3.3719 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 3.8685 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 2.9273 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 1.5525 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 0.5567 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -2.7497 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -0.4357 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 0.7240 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -0.8163 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.9785 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 4.0430 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -1.8334 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -3.0715 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -3.2201 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -4.6365 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -3.0090 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -2.7607 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 -0.6190 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 1.5129 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 -0.5853 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 3.4778 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 4.9287 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 3.2398 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -3.2940 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -2.8211 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -3.1947 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 1.6252 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -1.4040 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -2.5005 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -5.3571 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -4.8171 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -4.7738 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -3.2123 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -3.6880 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 -1.9896 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 6 5 1 0 8 5 1 0 9 8 2 0 11 10 1 0 12 11 2 0 13 12 1 0 13 7 2 0 14 13 1 0 15 4 1 0 16 4 1 0 17 16 2 0 17 14 1 0 18 14 2 0 18 4 1 0 19 10 2 0 19 8 1 0 19 7 1 0 20 10 1 0 20 9 1 0 21 6 2 0 21 1 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 23 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 6 1 0 30 9 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 15 1 0 35 15 1 0 36 17 1 0 37 18 1 0 38 23 1 0 39 24 1 0 40 24 1 0 41 24 1 0 42 25 1 0 43 25 1 0 44 25 1 0 M END > (1708) H3H_6I5K_C_504 > (1708) -683361.9715700899 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -3.9157 1.6306 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 2.9990 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 2.7591 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 1.8403 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -0.4314 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 -1.3363 -0.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -2.6092 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -3.1905 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -2.2713 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.0813 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -2.4865 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -1.4022 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -1.5767 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -2.8428 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -3.9805 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -3.7819 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -0.6345 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 -1.4023 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 -2.7220 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 0.8085 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 1.3827 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 3.5728 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 3.3749 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 2.9128 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 3.2683 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 2.9143 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 2.1932 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 2.2012 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 1.1998 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 3.6309 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.2857 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -0.8157 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 -0.3613 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 0.5576 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -4.2300 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.1085 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -4.9606 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -4.6218 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -1.1367 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.7370 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 4.6402 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 3.8324 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 3.2066 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 1.9181 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 1.9439 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 13 1 0 18 17 2 0 19 18 1 0 19 14 1 0 20 17 1 0 20 1 1 0 21 20 2 0 21 3 1 0 22 3 2 0 22 2 1 0 23 3 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 4 2 0 28 24 2 0 28 4 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 5 1 0 35 8 1 0 36 10 1 0 37 15 1 0 38 16 1 0 39 18 1 0 40 21 1 0 41 22 1 0 42 25 1 0 43 26 1 0 44 27 1 0 45 28 1 0 M END > (1709) H3N_6I5H_A_507 > (1709) -754395.2078632902 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.1134 -2.8121 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 0.9324 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.0223 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 0.9403 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.0801 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.1326 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -0.7714 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.1309 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -0.8837 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 0.8822 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 0.8395 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -0.7295 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -0.7951 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -1.6195 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 1.6530 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 1.6148 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -3.4026 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -2.4791 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -3.4462 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 1.6018 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -0.0080 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.6541 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -0.1512 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 0.1866 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -1.4357 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.2213 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 -1.5873 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -2.0082 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 2.1980 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 2.2022 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 6 2 2 0 7 3 1 0 8 4 2 0 9 5 1 0 10 3 2 0 10 2 1 0 11 5 2 0 11 4 1 0 12 7 2 0 12 6 1 0 13 9 2 0 13 8 1 0 14 13 1 0 14 12 1 0 14 1 1 0 15 10 1 0 16 11 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 14 1 0 29 15 1 0 30 16 1 0 M END > (1710) H48_6I64_A_501 > (1710) -434775.0471478927 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3717 -1.0319 -0.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 0.1284 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 0.2557 -1.1965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 1.2587 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.2645 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 2.3343 0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.0341 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -1.1110 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -0.2411 1.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -2.2982 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -1.0669 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8198 -2.4372 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -0.4364 -0.5170 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6404 -1.3412 -1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 0.8924 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6922 1.6328 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 1.7189 0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 1.0228 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -0.6171 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.1659 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 0.6315 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.0016 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.2004 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -2.9527 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -3.0317 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -0.2490 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -1.4807 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 0.6212 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 0.9649 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 2.4866 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.9909 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 2.0955 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1711) H4B_1J8U_A_429 > (1711) -534668.0310840036 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3685 -1.0328 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 0.1272 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 0.2548 -1.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.2571 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.2631 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 2.3330 0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 -0.0354 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -1.1121 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.2420 1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -2.2992 0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -1.0664 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8225 -2.4373 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -0.4355 -0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6392 -1.3393 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 0.8952 -0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6800 1.6364 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 1.7199 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 1.0217 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.6178 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 2.1644 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 0.6306 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -3.0014 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -1.1988 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -2.9525 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.0316 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.2504 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -1.4776 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 0.6262 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 1.9912 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 0.9702 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 2.4926 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 2.0960 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1712) H4B_1LZX_B_1760 > (1712) -534667.2715225299 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.3693 -1.0326 0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 0.1276 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 0.2555 1.1987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.2575 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 1.2631 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 2.3329 -0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.0356 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 -1.1121 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -0.2427 -1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 -2.2992 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -1.0670 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8222 -2.4377 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -0.4356 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6397 -1.3390 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 0.8951 0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6797 1.6371 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.7192 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 1.0223 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 -0.6171 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 2.1649 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 0.6297 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -3.0019 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -1.1999 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -2.9536 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 -3.0316 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.2504 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -1.4773 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 0.6261 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 2.4925 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 1.9932 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.9710 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 2.0955 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 6 24 12 1 0 25 12 1 0 13 26 1 1 27 14 1 0 15 28 1 6 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1713) H4B_1ZZS_A_760 > (1713) -534667.7029443001 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3686 -1.0330 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 0.1268 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 0.2542 -1.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 1.2569 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 1.2632 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 2.3332 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.0352 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -1.1120 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -0.2413 1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -2.2990 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -1.0659 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8226 -2.4369 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 -0.4356 -0.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6400 -1.3396 -1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 0.8951 -0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6814 1.6358 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 1.7202 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 1.0207 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -0.6186 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 2.1640 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 0.6314 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -3.0012 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -1.1982 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -2.9515 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -3.0317 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -0.2507 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -1.4775 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 0.6262 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 0.9690 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 2.4913 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.9914 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 2.0959 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1714) H4B_1ZZU_B_761 > (1714) -534667.5690586686 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3676 -1.0329 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 0.1273 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 0.2557 -1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 1.2568 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 1.2621 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 2.3318 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -0.0367 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -1.1128 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -0.2440 1.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -2.3001 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.0672 0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8238 -2.4382 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -0.4351 -0.5193 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6390 -1.3374 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 0.8969 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6712 1.6402 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 1.7194 0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 1.0227 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -0.6167 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 2.1643 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 0.6281 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -3.0014 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.1998 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -2.9543 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -3.0315 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.2512 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -1.4743 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 0.6294 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 2.4974 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 1.9936 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 0.9757 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.0953 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1715) H4B_3E65_A_902 > (1715) -534674.1843592338 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3715 -1.0317 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 0.1285 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.2560 -1.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 1.2588 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 1.2646 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 2.3343 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.0341 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -1.1110 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -0.2410 1.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.2983 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -1.0668 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8197 -2.4372 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 -0.4364 -0.5172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6391 -1.3413 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 0.8921 -0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6926 1.6325 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 1.7187 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 1.0226 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -0.6169 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 2.1660 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 0.6316 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -3.0013 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -1.2002 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -2.9525 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -3.0318 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -0.2484 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -1.4819 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 0.6204 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 0.9645 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 2.4859 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 1.9912 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 2.0955 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1716) H4B_3E7G_C_2902 > (1716) -534669.0919482246 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.3701 1.0318 -0.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 -0.1287 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -0.2570 -1.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -1.2584 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 -1.2635 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -2.3329 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 0.0354 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 1.1118 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 0.2431 1.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 2.2993 0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 1.0676 0.8430 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8211 2.4381 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 0.4358 -0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 1.3393 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -0.8939 -0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6831 -1.6364 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -1.7181 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -1.0245 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 0.6153 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -2.1660 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -0.6292 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 3.0014 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 1.2009 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 2.9544 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 3.0317 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 0.2489 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 1.4787 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 -0.6234 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 -0.9703 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.4910 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -1.9935 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.0949 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1717) H4B_4D1O_B_1481 > (1717) -534668.3160198773 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -2.3692 -1.0323 0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 0.1279 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 0.2557 1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 1.2578 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.2635 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 2.3333 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -0.0352 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.1118 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -0.2420 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -2.2991 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -1.0665 -0.8437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8217 -2.4374 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -0.4357 0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6372 -1.3397 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 0.8940 0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6829 1.6355 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 1.7189 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 1.0223 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.6170 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 2.1651 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 0.6306 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -3.0011 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 -1.1991 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -2.9522 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -3.0320 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.2491 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 -1.4796 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 0.6236 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 2.4898 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 1.9930 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 0.9687 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0956 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 6 24 12 1 0 25 12 1 0 13 26 1 1 27 14 1 0 15 28 1 6 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1718) H4B_4D7I_A_902 > (1718) -534667.9332764274 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3693 -1.0325 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 0.1276 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 0.2552 -1.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 1.2575 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 1.2632 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 2.3330 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 -0.0354 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -1.1120 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -0.2424 1.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -2.2993 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -1.0668 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8220 -2.4376 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 -0.4356 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6403 -1.3392 -1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 0.8950 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6818 1.6362 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 1.7197 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 1.0226 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -0.6174 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 2.1649 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 0.6300 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -3.0012 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -1.1998 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -2.9534 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 -3.0314 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -0.2504 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -1.4775 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 0.6259 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 2.4919 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 1.9917 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 0.9697 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 2.0956 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1719) H4B_5FVV_A_760 > (1719) -534668.2070863122 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3684 1.0329 0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -0.1270 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -0.2545 1.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -1.2570 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -1.2631 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -2.3331 -0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 0.0354 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 1.1121 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 0.2417 -1.5816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 2.2991 -0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 1.0661 -0.8441 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8226 2.4371 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 0.4355 0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6391 1.3394 1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 -0.8951 0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6802 -1.6361 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -1.7200 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -1.0209 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.6183 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -2.1642 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -0.6310 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 3.0010 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 1.1984 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.9517 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 3.0319 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.2504 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 1.4778 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 -0.6262 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -0.9693 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -2.4914 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -1.9920 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -2.0961 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 6 24 12 1 0 25 12 1 0 13 26 1 1 27 14 1 0 15 28 1 6 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1720) H4B_5UO1_B_802 > (1720) -534668.382991905 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.3698 -1.0320 -0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 0.1283 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 0.2562 -1.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.2582 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 1.2637 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 2.3334 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -0.0350 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.1116 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -0.2420 1.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -2.2990 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -1.0669 0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8211 -2.4375 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.4358 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6373 -1.3399 -1.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 0.8934 -0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6856 1.6347 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 1.7188 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 1.0233 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.6164 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 2.1656 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 0.6305 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -3.0010 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -1.1998 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -2.9530 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -3.0317 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 -0.2486 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -1.4796 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 0.6227 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 1.9927 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 0.9674 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 2.4886 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 2.0953 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 7 1 0 10 8 1 0 11 9 1 0 12 11 1 0 12 10 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 3 1 0 19 3 1 0 20 4 1 0 21 9 1 0 22 10 1 0 11 23 1 1 24 12 1 0 25 12 1 0 13 26 1 6 27 14 1 0 15 28 1 1 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 M END > (1721) H4B_6CIC_A_802 > (1721) -534674.174053522 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -4.0510 1.9296 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 1.6289 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 1.8784 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 2.5224 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.1962 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -0.8001 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -1.4223 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -1.0966 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -0.7471 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.3503 1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 2.2483 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 1.4209 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -0.2037 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -2.2728 -0.6249 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -2.0944 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -1.3423 2.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 0.7923 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -0.2437 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -0.1897 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 1.7443 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 1.3148 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 2.9743 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 1.2605 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6309 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 2.9229 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 2.2889 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 2.3570 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 3.5705 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -0.7753 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 0.8406 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 2.5193 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 2.9753 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 1.5728 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 1.1280 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.6906 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -2.7377 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 9 8 1 0 10 9 1 0 12 11 1 0 13 8 1 0 14 7 1 0 14 6 1 0 15 8 1 0 15 7 1 0 16 9 2 0 17 13 1 0 17 12 1 0 17 11 1 0 17 10 1 0 18 13 2 0 19 7 2 0 19 5 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 3 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 4 1 0 29 6 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 12 1 0 34 12 1 0 35 15 1 0 36 15 1 0 M END > (1722) H5E_6I79_B_302 > (1722) -765045.5532603848 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.3722 -2.0035 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.8595 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -0.9804 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8610 0.0354 0.7367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8823 -0.9130 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1088 0.3944 0.6547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9595 -0.5450 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 1.3861 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.0813 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 1.0326 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 -2.2778 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 0.6230 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -1.4138 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -1.0812 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 0.9709 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 1.9592 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 0.8308 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 2.1295 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 0.2476 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 -1.8217 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -2.6886 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 2.2106 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.5087 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.8567 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 0.1221 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -1.2616 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -0.5261 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 0.4391 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 2.2200 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8907 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -2.2435 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 1.9614 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 0.4769 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 2.6837 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 3.0663 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -2.8917 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 3 1 0 5 1 1 0 6 5 1 0 7 3 1 0 8 6 1 0 8 2 1 0 10 6 1 0 10 4 1 0 3 11 1 1 12 9 1 0 12 4 1 0 13 9 2 0 16 12 1 0 17 9 1 0 18 17 1 0 18 16 2 0 19 17 2 0 19 15 1 0 19 14 1 0 20 14 2 0 20 13 1 0 21 1 1 0 22 2 1 0 4 23 1 1 5 24 1 6 6 25 1 1 26 7 1 0 27 7 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 11 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 18 1 0 36 20 1 0 M END > (1723) H5V_6DO2_B_501 > (1723) -619675.5479085924 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.8381 -0.3351 -0.6280 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4400 1.1368 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0926 1.3286 -0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6598 0.9086 0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2077 -0.5111 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0181 -1.0998 0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3906 -1.5092 -0.0997 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7468 0.5633 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 1.7912 1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.9536 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.5452 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 0.4911 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -1.7127 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -2.8306 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -0.8350 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 1.4857 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 2.3966 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 0.9151 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -0.8199 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -1.8964 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -1.0722 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 0.8576 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 2.0221 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 1.6451 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 -2.7966 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -3.1991 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -3.5147 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 7 5 1 0 8 3 1 0 9 4 1 0 10 2 1 0 11 1 1 0 12 11 2 0 13 11 1 0 14 7 1 0 1 15 1 6 2 16 1 6 3 17 1 6 4 18 1 6 5 19 1 1 6 20 1 1 7 21 1 6 22 8 1 0 23 9 1 0 24 10 1 0 25 14 1 0 26 14 1 0 27 14 1 0 M CHG 2 7 1 13 -1 M END > (1724) H6B_6I6X_B_910 > (1724) -466872.8416903338 $$$$ RDKit 3D 55 56 0 0 0 0 0 0 0 0999 V2000 -1.3563 -0.7626 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -0.0034 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -0.4278 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 0.4473 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 -0.0057 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9337 -1.3290 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -2.2070 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -1.7605 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 1.2739 -0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 1.8382 -0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2119 1.9920 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 3.1681 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 4.2333 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 3.7176 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 0.8511 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 0.5860 1.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -0.3825 1.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -0.0309 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -0.7798 0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -1.8987 0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1056 -3.0909 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -3.2087 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -3.8591 -0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.4959 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 -0.3290 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 0.8987 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 2.0795 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 1.4757 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6018 0.6760 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9014 -1.6764 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -3.2411 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -2.4334 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 1.7511 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 2.3588 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 1.0245 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 2.6791 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 2.9234 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 4.6319 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 3.8396 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 5.0569 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 2.9838 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 3.9861 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 4.6092 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.1868 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -2.2100 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -2.4560 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 -4.1926 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -3.0300 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -1.2474 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -2.3598 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.5304 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 1.0987 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6736 1.8022 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 2.5095 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 2.8504 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 2 1 0 10 9 1 6 11 10 1 0 12 10 1 0 13 12 1 0 14 12 1 0 15 10 1 0 16 15 1 0 17 16 2 0 18 15 2 0 19 18 1 0 19 17 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 20 1 0 25 24 1 0 26 25 2 0 27 26 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 11 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 14 1 0 44 18 1 0 20 45 1 1 46 22 1 0 47 22 1 0 48 22 1 0 49 24 1 0 50 24 1 0 51 25 1 0 52 26 1 0 53 27 1 0 54 27 1 0 55 27 1 0 M END > (1725) H7J_2H7J_B_300 > (1725) -745075.6376611721 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 4.6632 0.5073 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 0.5318 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -0.5593 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -0.6267 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 0.5148 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -1.8752 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -1.9945 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -0.8629 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -0.9772 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 0.4054 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 1.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 2.7654 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.5129 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.0223 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 1.0264 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 1.5205 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -1.5258 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 1.4876 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 -2.7682 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -2.9607 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -0.0842 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 2.9560 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 3.4280 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 2.9563 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 8 2 0 10 5 1 0 11 10 1 0 12 11 1 0 13 1 1 0 14 1 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 5 1 0 19 6 1 0 20 7 1 0 21 9 1 0 22 12 1 0 23 12 1 0 24 12 1 0 M END > (1726) H7Y_5FXD_A_601 > (1726) -338276.4320896801 $$$$ RDKit 3D 37 41 0 0 0 0 0 0 0 0999 V2000 -4.2717 1.1224 1.5237 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 -0.0514 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -1.1546 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -2.3800 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -2.4963 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -1.3793 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -0.1280 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -1.5364 -1.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -0.5344 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 0.7009 -0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 1.8379 -1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 2.7288 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 4.0413 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 2.2284 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.9590 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -0.6995 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -0.8110 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -2.0242 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -2.1680 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -1.0487 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 0.1781 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 0.3244 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -0.9072 1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 0.4467 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 1.1199 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 -1.0587 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 -3.2422 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -3.4360 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 4.5690 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 4.3034 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.1733 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 -1.6054 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -2.8783 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -3.1118 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 1.2763 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 0.5096 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 0.9179 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 2 0 15 10 1 0 15 7 1 0 16 9 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 1 0 25 24 1 0 25 21 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 13 1 0 30 13 1 0 31 16 1 0 32 16 1 0 33 18 1 0 34 19 1 0 35 22 1 0 36 24 1 0 37 24 1 0 M END > (1727) HAJ_4CWR_A_1224 > (1727) -740400.7647134863 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -2.0756 1.6590 -0.8542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.7473 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7060 0.7123 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.2306 1.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.6705 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -1.3904 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -1.8739 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 -0.8397 -0.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -0.5896 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 0.3189 -0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -1.1421 1.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 1.2970 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 1.4879 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 1.4370 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 2.6085 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 1.1075 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -0.5487 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.5740 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -1.2797 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -0.7551 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -2.2709 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -2.7311 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -2.1994 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -0.4373 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 0.7279 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -0.8536 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 1.7992 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 10 1 0 13 3 2 0 14 1 1 0 15 1 1 0 2 16 1 1 17 4 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 10 1 0 26 11 1 0 27 12 1 0 M END > (1728) HAR_3HSN_B_1770 > (1728) -428068.6527737342 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 4.6030 0.4958 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.6680 -0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -0.5608 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 0.0701 -0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.5719 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 0.9968 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -1.2548 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 0.1323 0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.2513 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 -0.2152 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 1.1536 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 1.0376 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -0.6446 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 0.0740 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -0.8473 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2034 -0.7811 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0637 0.1806 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 1.0429 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 0.2739 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.0368 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -1.3173 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 -0.0694 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -1.9665 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -1.5671 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 0.8719 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -1.0158 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -2.2450 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.1349 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 1.5073 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 1.8891 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 0.7150 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 1.9950 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -1.5808 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 -1.4784 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 1.8158 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 0.5076 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9983 -0.6763 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 1.0482 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 7 4 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 4 1 0 13 10 1 0 13 8 1 0 13 5 2 0 14 8 1 0 14 6 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 6 1 0 19 17 1 0 20 3 1 0 21 3 1 0 22 3 1 0 23 7 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 12 1 0 33 15 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 19 1 0 M END > (1729) HAU_4BDI_A_1516 > (1729) -539834.631421925 $$$$ RDKit 3D 61 66 0 0 0 0 0 0 0 0999 V2000 2.8214 0.9797 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 1.9556 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 3.2384 0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 3.8578 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 3.8085 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 2.9262 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 1.7228 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 0.4749 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -0.4924 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -0.2558 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -1.2951 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -0.9541 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.6616 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -3.0369 0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -4.3007 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -5.2541 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -4.9247 0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -3.6231 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -3.2313 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -1.9096 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -1.5260 -0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 -0.4987 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.1500 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.1638 -2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 1.5525 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 0.9088 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 -0.0888 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -0.8570 0.4639 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.2058 -2.2833 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -0.3002 0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 -0.4062 1.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 0.9986 2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 1.8137 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 2.8497 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 3.5223 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 3.1739 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 2.2346 0.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 1.5597 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 1.1696 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 3.6210 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 4.9398 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 3.5024 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 4.8232 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 3.1072 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 0.2779 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 -1.4581 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 0.0838 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -4.5783 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -6.3002 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -3.9792 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 -2.1953 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 -0.1689 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 1.6491 -3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 2.3415 -3.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 1.1597 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -0.8564 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.1029 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 1.3288 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 3.1500 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 3.7131 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 0.7928 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 2 0 7 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 2 0 20 12 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 27 1 0 29 28 2 0 30 28 2 0 31 28 1 0 32 31 1 0 33 32 1 0 34 33 2 0 35 34 1 0 36 35 2 0 37 36 1 0 38 37 2 0 38 33 1 0 39 1 1 0 40 4 1 0 41 4 1 0 42 4 1 0 43 5 1 0 44 6 1 0 45 8 1 0 46 9 1 0 47 12 1 0 48 15 1 0 49 16 1 0 50 19 1 0 51 21 1 0 52 23 1 0 53 24 1 0 54 25 1 0 55 26 1 0 56 31 1 0 57 32 1 0 58 32 1 0 59 34 1 0 60 36 1 0 61 38 1 0 M END > (1730) HAW_6IBZ_A_503 > (1730) -1263756.4643459497 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -1.0673 1.3264 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 1.1475 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.0802 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 1.1764 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 1.3627 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 1.4461 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 0.9078 0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9522 0.4501 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 -1.0803 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -1.3003 0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7328 -0.2669 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -0.7430 -0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4451 0.8037 -0.3442 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3599 1.4941 -1.6225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 1.4038 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 1.9341 1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -1.4988 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -1.3587 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -1.8314 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -2.3986 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.5137 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -2.0676 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 1.0846 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 0.9464 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 1.1111 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 1.4439 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 1.5937 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 1.8888 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 0.7069 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 0.9200 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -1.6015 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.4435 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -2.3318 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -0.1693 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -0.4334 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -0.9388 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 1.1634 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 2.4917 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -1.1584 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -1.7476 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -2.7512 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -2.9519 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -2.1601 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 7 1 0 12 10 1 0 13 12 1 0 13 7 1 0 13 14 1 6 15 13 1 0 15 1 1 0 16 15 2 0 18 17 2 0 18 12 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 7 28 1 1 29 8 1 0 30 8 1 0 31 9 1 0 32 9 1 0 10 33 1 1 34 11 1 0 35 11 1 0 12 36 1 6 37 14 1 0 38 14 1 0 39 17 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 22 1 0 M END > (1731) HBC_1JGU_H_3001 > (1731) -568135.6835529791 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6639 -0.0040 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 1.1829 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.1858 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -0.0066 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -1.1956 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -1.1924 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 0.0755 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 1.0848 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -1.0624 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -0.0580 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 2.1020 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 2.1129 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -2.1078 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -2.1226 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -1.0334 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.8551 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 0.8280 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 4 1 0 11 2 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 9 1 0 16 9 1 0 17 10 1 0 M END > (1732) HBD_5MOT_A_401 > (1732) -299017.64316769654 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 2.1416 -1.0674 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 0.2219 -1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 0.0816 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.1924 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 1.1875 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 2.2527 1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.1048 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 -1.1629 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -2.3485 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -2.4812 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -1.0956 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8482 -0.3169 1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -0.4520 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -1.0904 -1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 1.0236 -0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3501 1.7250 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 1.7349 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 0.9673 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 -0.6439 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 2.0982 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -3.0006 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -2.9817 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -3.0764 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -1.1892 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 0.5437 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 0.9775 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 2.0931 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 1.8531 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 1.1492 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 2.7187 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 9 1 0 22 10 1 0 23 10 1 0 11 24 1 1 25 12 1 0 15 26 1 6 27 16 1 0 28 17 1 0 29 17 1 0 30 17 1 0 M END > (1733) HBI_1LRM_A_429 > (1733) -533909.9006923236 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 2.1443 -1.0653 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.2258 -1.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 0.0844 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 1.1948 0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.1884 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 2.2530 1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -0.1047 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -1.1621 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -2.3483 0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -2.4827 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.0980 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8463 -0.3185 1.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -0.4536 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -1.0908 -1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.0209 -0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3529 1.7216 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 1.7352 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 0.9718 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -0.6396 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 2.1011 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -3.0005 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -2.9843 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -3.0776 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -1.1932 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 0.5416 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 0.9721 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.0913 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 1.8591 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 1.1482 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 2.7165 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 9 1 0 22 10 1 0 23 10 1 0 11 24 1 1 25 12 1 0 15 26 1 6 27 16 1 0 28 17 1 0 29 17 1 0 30 17 1 0 M END > (1734) HBI_2G6N_B_761 > (1734) -533910.9247572555 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -2.6407 -1.1907 -0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 -0.3779 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -0.1733 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 1.0938 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 1.4223 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 2.5756 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 0.2977 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.9607 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.0503 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -1.8525 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -0.6658 0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6115 0.5051 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.4686 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -0.9078 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 0.3066 -0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4763 0.3347 -1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 1.7169 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 0.3915 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -1.2900 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 1.8571 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -2.9145 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -1.6251 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -2.7560 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -0.9398 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 1.3422 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -0.2035 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 0.7443 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 2.2647 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 1.6494 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 2.2575 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 9 1 0 22 10 1 0 23 10 1 0 11 24 1 1 25 12 1 0 15 26 1 6 27 16 1 0 28 17 1 0 29 17 1 0 30 17 1 0 M END > (1735) HBI_5JK5_A_503 > (1735) -533913.748260344 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 2.1448 1.0641 0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.2284 1.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -0.0861 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -1.1959 -0.1987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -1.1884 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -2.2526 -1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.1051 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 1.1620 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.3486 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 2.4838 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 1.0995 -0.7459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8466 0.3200 -1.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 0.4541 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 1.0899 1.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -1.0197 0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3545 -1.7196 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -1.7361 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.9761 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 0.6364 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -2.1026 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 3.0003 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 2.9859 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 3.0786 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 1.1952 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -0.5397 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.9693 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -2.0899 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -2.7172 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -1.8607 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -1.1504 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 8 1 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 9 1 0 22 10 1 0 23 10 1 0 11 24 1 6 25 12 1 0 15 26 1 1 27 16 1 0 28 17 1 0 29 17 1 0 30 17 1 0 M END > (1736) HBI_5ZFK_A_402 > (1736) -533905.6239218183 $$$$ RDKit 3D 43 42 0 0 0 0 0 0 0 0999 V2000 -3.7298 -1.9927 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -0.9778 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 0.0253 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 0.9698 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 1.8533 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.1508 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 0.3935 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 1.4789 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 0.9773 -0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8267 1.7170 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 0.9623 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 1.2434 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.0603 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -0.5335 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -1.4706 0.5819 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -2.3086 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -2.3195 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -0.8095 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -2.5591 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -1.4883 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 -2.6919 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -0.4415 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -1.4981 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -0.5229 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 0.6112 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 0.3916 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 1.6081 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 2.7250 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 2.2101 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 1.1784 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 2.7617 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 1.6343 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.6404 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -0.8583 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 -2.9797 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.8958 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -1.6544 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.6827 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -2.9099 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -2.9958 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -0.2987 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -1.5677 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.0966 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 9 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 15 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 9 30 1 1 31 10 1 0 32 10 1 0 33 14 1 0 34 14 1 0 35 16 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 18 1 0 M CHG 2 13 -1 15 1 M END > (1737) HC5_2H3W_B_1702 > (1737) -543830.5921926636 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 3.2043 -1.6126 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -1.6671 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -0.3931 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 0.8159 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 0.8262 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 2.1061 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 2.2906 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 1.0898 0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1470 -0.1967 -0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6066 -0.4276 0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1904 -1.1899 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -1.4298 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8137 0.0819 0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8600 1.2503 -0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6973 2.4869 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 2.0974 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 0.5859 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1291 -0.0846 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -0.6958 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -0.1202 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -1.2926 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 -0.3703 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -1.8313 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 0.3535 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 0.2139 0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 -1.9615 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -2.5463 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -1.5316 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -2.5200 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -1.7742 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 1.7451 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 2.9508 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 2.0819 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 2.4115 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 3.1986 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 1.0229 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -0.0547 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -2.0618 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 -1.1222 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -2.2499 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.2540 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 3.3721 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 2.6957 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 2.6504 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 2.2857 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 0.7691 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 -0.9656 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.2150 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 0.0068 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -1.6954 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -0.5967 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -1.9846 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 -0.8989 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -2.5256 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.9001 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 -1.3986 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 12 11 1 0 12 9 1 0 13 11 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 10 19 1 1 20 17 1 0 21 20 1 0 22 3 2 0 23 12 1 0 17 24 1 6 25 20 2 0 26 21 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 1 9 37 1 6 38 11 1 0 39 11 1 0 12 40 1 6 14 41 1 6 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 24 1 0 56 26 1 0 M END > (1738) HCY_2V95_A_1375 > (1738) -750028.7233219252 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 -3.2041 -1.6128 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 -1.6673 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3269 -0.3930 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 0.8158 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 0.8259 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 2.1058 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.2901 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 1.0896 -0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1469 -0.1974 0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6070 -0.4280 -0.4396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1904 -1.1909 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 -1.4300 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8139 0.0818 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8598 1.2498 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6970 2.4867 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 2.0971 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 0.5852 0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1307 -0.0827 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -0.6964 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 -0.1203 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -1.2924 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3491 -0.3700 1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -1.8283 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 0.3518 2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 0.2141 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -1.9601 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -2.5466 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -1.5316 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -2.5198 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 -1.7750 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1179 1.7452 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 2.9505 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 2.0813 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 2.4104 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 3.1984 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 1.0233 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -0.0565 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.0624 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -1.1250 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -2.2515 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 1.2525 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 3.3715 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 2.6962 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 2.6492 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 2.2862 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.9634 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.2122 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 0.7716 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -1.6964 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -0.5963 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 0.0056 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.9853 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 -0.8988 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -2.5224 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.8975 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 -1.3972 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 12 11 1 0 12 9 1 0 13 11 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 12 1 0 17 24 1 1 25 20 2 0 26 21 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 6 9 37 1 1 38 11 1 0 39 11 1 0 12 40 1 1 14 41 1 1 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 24 1 0 56 26 1 0 M END > (1739) HCY_5HGC_A_501 > (1739) -750035.863962444 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 -3.2042 1.6122 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 1.6674 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 0.3927 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 -0.8160 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.8260 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -2.1058 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -2.2904 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -1.0896 0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1468 0.1969 -0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6066 0.4279 0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1907 1.1899 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 1.4298 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8139 -0.0819 0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8602 -1.2503 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6972 -2.4870 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -2.0974 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5859 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1292 0.0843 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 0.6973 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 0.1202 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 1.2931 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 0.3694 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 1.8309 1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -0.3537 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -0.2143 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 1.9613 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 2.5462 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 1.5299 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 2.5194 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 1.7765 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -1.7453 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 -2.9506 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -2.0812 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -2.4112 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 -3.1985 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.0227 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 0.0548 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 2.0619 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 1.1224 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 2.2501 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -1.2536 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -3.3719 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 -2.6965 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -2.6505 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -2.2854 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.2147 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -0.7696 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 0.9651 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 1.6973 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 0.5976 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -0.0044 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 1.9855 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 0.9004 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 2.5251 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -0.9013 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 1.3982 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 12 11 1 0 12 9 1 0 13 11 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 10 19 1 1 20 17 1 0 21 20 1 0 22 3 2 0 23 12 1 0 17 24 1 6 25 20 2 0 26 21 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 1 9 37 1 6 38 11 1 0 39 11 1 0 12 40 1 6 14 41 1 6 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 24 1 0 56 26 1 0 M END > (1740) HCY_6ITP_A_201 > (1740) -750035.1757438942 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 -3.2047 -1.6125 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 -1.6668 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 -0.3922 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 0.8164 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 0.8260 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 2.1055 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 2.2902 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 1.0892 -0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1472 -0.1972 0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6069 -0.4281 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1901 -1.1905 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.4302 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8136 0.0815 -0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8598 1.2498 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6969 2.4865 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 2.0971 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 0.5854 0.6145 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1294 -0.0847 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -0.6973 -1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -0.1198 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -1.2922 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3497 -0.3687 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -1.8311 -1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 0.3521 2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 0.2152 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8756 -1.9588 0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -2.5465 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -1.5310 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -2.5190 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 -1.7748 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 1.7459 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 2.9504 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.0803 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 2.4113 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 3.1981 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 1.0221 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -0.0551 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -2.0623 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -1.1231 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -2.2506 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 1.2532 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 3.3716 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 2.6954 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 2.6496 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 2.2862 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.2150 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.7691 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.9656 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 0.0041 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -1.6976 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.5972 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -1.9857 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -0.8994 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -2.5257 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.8980 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -1.3959 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 12 11 1 0 12 9 1 0 13 11 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 12 1 0 17 24 1 1 25 20 2 0 26 21 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 6 9 37 1 1 38 11 1 0 39 11 1 0 12 40 1 1 14 41 1 1 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 24 1 0 56 26 1 0 M END > (1741) HCY_6ITQ_A_201 > (1741) -750029.8613503636 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 -3.2041 -1.6122 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 -1.6672 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 -0.3923 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 0.8162 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 0.8259 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 2.1055 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 2.2903 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 1.0893 -0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1468 -0.1970 0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6067 -0.4281 -0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1906 -1.1902 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -1.4299 -0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8139 0.0818 -0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8600 1.2501 0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6971 2.4869 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 2.0976 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 0.5858 0.6148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1301 -0.0843 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -0.6980 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -0.1195 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -1.2935 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 -0.3686 1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.8308 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 0.3524 2.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 0.2162 -0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -1.9614 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.5463 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -1.5298 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -2.5189 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -1.7768 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.7457 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 2.9504 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 2.0804 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 2.4119 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 3.1981 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.0220 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -0.0549 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -2.0620 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -1.1230 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -2.2505 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 1.2535 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 3.3719 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 2.6959 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 2.6500 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 2.2868 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -0.2153 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.7701 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -0.9646 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 -0.5992 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.0041 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -1.6978 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -1.9859 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 -0.9018 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -2.5246 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.8985 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -1.3972 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 12 11 1 0 12 9 1 0 13 11 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 6 10 19 1 6 20 17 1 0 21 20 1 0 22 3 2 0 23 12 1 0 17 24 1 1 25 20 2 0 26 21 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 6 1 0 33 6 1 0 34 7 1 0 35 7 1 0 8 36 1 6 9 37 1 1 38 11 1 0 39 11 1 0 12 40 1 1 14 41 1 1 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 18 1 0 47 18 1 0 48 18 1 0 49 19 1 0 50 19 1 0 51 19 1 0 52 21 1 0 53 21 1 0 54 23 1 0 55 24 1 0 56 26 1 0 M END > (1742) HCY_6NWL_A_301 > (1742) -750036.1658791886 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 2.3528 0.0770 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.0021 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 0.8257 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -0.5249 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.2757 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -1.2111 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 -1.0334 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 0.2952 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -1.5881 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 0.5128 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 1.6964 -0.8025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 1.8463 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 1.5353 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -2.0784 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -1.7614 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 -0.4241 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 0.3232 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 2.4341 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 1.5334 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 1 1 0 9 4 2 0 10 4 1 0 11 10 1 0 12 2 1 0 13 3 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 10 1 0 18 11 1 0 19 11 1 0 M END > (1743) HDH_5H6S_B_601 > (1743) -333747.09309713717 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 2.2138 -2.7205 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -0.7612 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -1.1144 -1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -1.4893 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 0.5805 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.7702 1.4155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 1.2444 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.6191 -0.0512 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9927 1.6447 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 0.9509 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 -0.6865 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -0.1317 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 0.5309 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 0.7681 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 0.3589 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 -0.3007 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.5428 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -3.2771 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -3.2693 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -2.5304 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 0.8952 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 0.5038 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 2.5938 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 1.0944 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 2.6582 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -1.1308 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.3121 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 1.2758 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 0.5376 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -1.0557 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 4 1 1 0 5 2 1 0 7 6 1 0 8 7 1 0 8 5 1 0 9 8 1 0 10 9 1 0 10 6 2 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 11 1 0 17 16 2 0 17 12 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 5 1 0 22 5 1 0 8 23 1 1 24 9 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 29 15 1 0 30 17 1 0 M END > (1744) HDI_1LJT_A_115 > (1744) -515357.8953529159 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -2.3057 2.3820 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -1.3492 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.5124 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -2.4361 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -3.7329 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -3.8962 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -2.7707 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 2.2180 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 1.1334 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -0.2221 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -0.7032 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 3.4784 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 1.9842 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 2.5940 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 1.3392 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 0.7356 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -0.1137 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 0.2828 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -2.1779 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 -0.8233 0.0424 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.5964 -0.4441 -0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 -0.4569 1.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 1.5297 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 2.8558 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 3.6834 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 -2.0343 0.4686 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 3.3569 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -0.6156 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -4.5620 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -4.8843 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -2.8977 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 2.0711 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -0.1348 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 4.3705 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.4503 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.0905 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -1.2565 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 -0.0690 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 1.8035 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 3.8219 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 3 2 0 9 8 2 0 10 9 1 0 10 2 1 0 11 10 2 0 12 8 1 0 13 1 2 0 15 14 2 0 15 9 1 0 16 13 1 0 17 16 2 0 18 17 1 0 20 19 2 0 20 18 1 0 21 20 2 0 22 20 1 0 23 18 2 0 23 1 1 0 24 14 1 0 24 13 1 0 25 14 1 0 25 12 2 0 26 11 1 0 26 4 2 0 27 1 1 0 28 3 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 11 1 0 34 12 1 0 35 16 1 0 36 17 1 0 37 22 1 0 38 22 1 0 39 23 1 0 40 24 1 0 M END > (1745) HDT_1OIT_A_1299 > (1745) -962754.607258612 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 3.3627 2.6257 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 1.2132 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 0.5616 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 -0.4890 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.8507 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 0.1614 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -1.5194 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.6743 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -3.1662 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -3.7319 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -2.8895 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.5759 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.8928 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 0.6352 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 1.1077 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 3.1234 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.7291 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 0.7529 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 1.2034 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3130 -1.1677 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 1.2534 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -0.7851 0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 1.2689 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -0.4993 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.2655 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 1.6415 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 3.0698 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 2.9220 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 0.7711 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.9504 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7768 0.3886 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -2.5479 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -3.3710 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -3.6200 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -4.7651 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -3.7354 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -3.3503 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6508 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.7737 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 4.2091 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 2.6912 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 3.0995 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 3.1740 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 2.2353 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0625 -1.9449 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -1.2066 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 2.2719 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 -0.3061 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 7 4 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 8 2 0 14 13 1 0 14 2 1 0 15 14 1 0 15 1 1 0 16 1 1 0 17 16 1 0 17 2 1 0 19 6 2 0 19 5 1 0 20 6 1 0 20 7 2 0 21 14 1 0 21 3 2 0 22 12 1 0 22 3 1 0 23 18 1 0 23 3 1 0 24 18 2 0 24 4 1 0 25 8 1 0 26 18 1 0 26 5 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 2 1 0 31 6 1 0 32 7 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 19 1 0 45 20 1 0 46 22 1 0 47 23 1 0 48 25 1 0 M END > (1746) HFK_6Q3W_A_402 > (1746) -718894.8037333476 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -2.4419 -0.6328 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 0.3978 -1.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -0.4985 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -1.3991 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -2.3312 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -2.3762 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -0.5321 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 -0.9698 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 1.5593 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 3.8078 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 2.1592 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 0.0647 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -1.3515 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 0.8854 -0.5840 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 0.6252 -1.7865 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -2.1961 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 0.1321 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -1.9686 0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.4257 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -3.8830 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -1.3470 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -0.2043 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 1.1932 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 3.4719 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 5.0848 0.8501 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 2.8665 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 -1.4862 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -1.5228 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 0.3122 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 1.1511 -1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 1.1895 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 0.2364 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 -3.0153 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -3.0907 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9027 -1.7022 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -0.7735 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 0.8102 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 1.8845 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -1.7479 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 -1.2514 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -2.4461 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 1.1777 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 -0.2596 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 -4.3963 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -4.0673 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -4.2905 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 4.2282 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 3.1631 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 2 0 7 3 1 0 7 2 1 0 13 12 1 0 14 12 1 0 15 12 1 0 16 13 1 0 17 12 1 0 17 1 1 0 18 1 1 0 19 18 2 0 20 19 1 0 21 19 1 0 21 4 1 0 22 21 2 0 22 1 1 0 23 22 1 0 23 11 1 0 23 9 2 0 24 11 2 0 24 10 1 0 25 10 1 0 26 10 2 0 26 9 1 0 27 7 2 0 27 6 1 0 28 27 1 0 28 8 1 0 29 2 1 0 29 8 1 0 30 29 2 0 31 2 1 0 32 3 1 0 33 5 1 0 34 6 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 11 1 0 39 13 1 0 40 13 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 20 1 0 45 20 1 0 46 20 1 0 47 24 1 0 48 26 1 0 M END > (1747) HFN_4PF3_A_1001 > (1747) -942252.1217049555 $$$$ RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 -0.6054 -1.4193 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -0.0983 0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4139 0.9637 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.4427 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.6276 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 1.1092 -0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.6703 0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -1.4943 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.1068 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -1.0144 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 1.0034 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -1.7829 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 0.9745 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -2.0666 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.1888 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.8287 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 0.5705 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 1.4613 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 2.4599 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -1.1623 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.8566 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 2 1 0 10 9 2 0 11 9 1 0 12 1 1 0 13 11 1 0 14 1 1 0 2 15 1 1 16 3 1 0 17 3 1 0 18 4 1 0 19 4 1 0 20 7 1 0 21 8 1 0 M END > (1748) HGA_1XFG_A_5300 > (1748) -381119.93124324654 $$$$ RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 2.0345 -1.1491 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -0.2059 -0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2173 -0.6910 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.4168 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.8158 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -1.2897 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 0.2586 0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.9702 -0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 1.0455 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 1.1441 1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 1.8800 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 0.3238 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -1.5712 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -1.8918 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 0.1336 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -1.3651 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.1880 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -2.4591 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -1.3880 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 0.7164 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 1.5910 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 2 1 0 10 9 1 0 11 9 2 0 12 10 1 0 13 1 1 0 14 1 1 0 2 15 1 6 16 3 1 0 17 3 1 0 18 4 1 0 19 4 1 0 20 7 1 0 21 8 1 0 M END > (1749) HGA_5TV7_B_301 > (1749) -381116.1045679624 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 -3.3384 0.9411 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 0.2260 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 -1.0457 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -1.6363 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.9187 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -0.1575 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -2.4551 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -2.7418 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 0.1253 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 0.9633 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 0.3599 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -0.7238 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -1.0330 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 0.3599 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 2.1124 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 2.8992 -0.5265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4471 2.4645 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 2.7573 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 2.2737 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 1.4966 2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.2280 2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 1.7086 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -1.7073 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -1.5227 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -1.0153 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -0.0244 -0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -1.2062 -0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 0.7932 -1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -3.0638 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -2.0825 0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 2.7407 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 -1.0803 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 1.9170 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 0.6443 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -2.5979 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -1.9893 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -3.3836 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 -1.7899 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 -3.3564 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -3.2492 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 1.9703 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 0.5191 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 1.0342 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.1898 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 2.0262 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 2.6338 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 3.9710 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 3.3686 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 2.4980 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 1.1103 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 0.6364 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.5024 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -2.0034 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 -3.5460 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -3.5935 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 1.7804 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 8 7 1 0 10 9 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 5 2 0 14 1 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 3 1 0 24 12 1 0 24 8 1 0 25 24 1 0 25 9 2 0 26 13 1 0 26 6 2 0 27 6 1 0 27 5 1 0 28 15 1 0 28 14 1 0 28 6 1 0 29 23 1 0 30 13 2 0 31 16 1 0 32 23 2 0 33 1 1 0 34 2 1 0 35 4 1 0 36 7 1 0 37 7 1 0 38 7 1 0 39 8 1 0 40 8 1 0 41 10 1 0 42 10 1 0 43 10 1 0 44 11 1 0 45 15 1 0 46 15 1 0 16 47 1 6 48 18 1 0 49 19 1 0 50 20 1 0 51 21 1 0 52 22 1 0 53 27 1 0 54 29 1 0 55 29 1 0 56 31 1 0 M END > (1750) HGJ_6DXG_A_402 > (1750) -907474.7627644817 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 1.1522 0.0005 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 -0.7694 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -0.9616 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 1.3407 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.3155 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -2.0489 -0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -2.1645 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -0.6225 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 1.6802 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 0.9451 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -1.1631 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 0.7155 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 1.3556 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -0.7569 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 1.0743 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 0.5089 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 0.9532 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 2.0974 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.0724 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -1.3553 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 2.7143 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 1.5991 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -2.1445 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 2.3279 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -1.4217 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.0286 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 0.2669 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 2 0 7 6 1 0 7 3 1 0 8 3 2 0 9 4 1 0 10 5 2 0 11 5 1 0 12 9 2 0 12 8 1 0 13 10 1 0 14 11 2 0 15 12 1 0 16 14 1 0 16 13 2 0 17 16 1 0 18 4 1 0 19 7 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 13 1 0 25 14 1 0 26 15 1 0 27 17 1 0 M END > (1751) HH6_4EEH_A_301 > (1751) -478091.5542897823 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.8780 0.8067 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -0.1380 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -1.2516 0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 0.3272 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 1.6398 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 2.0999 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 1.2436 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -0.1874 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8870 -0.9945 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -0.6991 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2776 -2.0387 -0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 2.3732 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 3.1480 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 1.5352 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -0.2327 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 -1.9076 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -0.7995 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -2.0036 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 -2.4493 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 0.4410 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 5 1 0 13 6 1 0 14 7 1 0 8 15 1 6 16 9 1 0 10 17 1 1 18 11 1 0 19 11 1 0 20 1 1 0 M END > (1752) HHA_1U1X_A_401 > (1752) -346986.2040738486 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -2.6092 -1.3415 0.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 0.4876 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -0.4287 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -1.7054 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 1.9216 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 2.5069 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -0.7917 -0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 0.0572 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -0.1360 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6423 -0.1887 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -0.0291 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 1.0874 1.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 1.0892 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 -2.8345 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -1.9545 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 2.1307 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 2.3767 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 3.5848 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 2.0864 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 2.2735 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -1.0271 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.7130 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.0404 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.1916 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 1.0706 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.8693 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 4 1 1 0 5 2 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 1 0 10 3 1 0 11 2 2 0 11 1 1 0 12 9 1 0 13 8 1 0 14 4 1 0 15 1 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 6 1 0 9 21 1 1 22 10 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M CHG 4 2 1 12 1 13 -1 14 -1 M END > (1753) HJ8_6Q54_B_305 > (1753) -451227.2059743939 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.9134 1.0609 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -0.9882 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 1.1555 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.6667 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 0.1665 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.0542 0.3805 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7879 -0.7211 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 -0.2224 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.2705 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -2.2724 -0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.1383 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 0.2417 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 2.1697 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 1.7445 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -0.3294 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.2612 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -1.7530 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -1.2003 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -1.6314 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 0.0545 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -2.2004 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -2.4079 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 1.9635 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 3 1 0 8 2 2 0 9 4 1 0 9 2 1 0 9 1 1 0 10 6 1 0 11 5 1 0 12 5 2 0 13 3 2 0 14 1 1 0 15 4 1 0 16 4 1 0 17 4 1 0 6 18 1 1 19 7 1 0 20 7 1 0 21 10 1 0 22 10 1 0 23 11 1 0 M END > (1754) HJH_6Q60_B_301 > (1754) -426565.21652237506 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.1480 1.4647 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 1.8111 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -0.8508 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 0.1280 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.8213 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.5229 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -0.2966 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -1.6298 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 1.2240 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -1.1235 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 0.1202 -0.4673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 -1.5143 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 0.6508 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 2.2101 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 2.8495 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -1.8813 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -2.0990 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -2.4021 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 1.4252 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 2.1270 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -1.8617 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -0.8765 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 0.3829 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.0580 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 1 1 0 5 2 1 0 6 5 2 0 6 3 1 0 7 4 1 0 8 6 1 0 9 5 1 0 10 8 1 0 11 10 1 0 11 9 1 0 12 7 2 0 13 7 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 8 1 0 18 8 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 M CHG 2 11 1 13 -1 M END > (1755) HKY_4BVW_A_1080 > (1755) -372261.0629480091 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 0.1842 -1.7918 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 3.0059 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -0.9960 1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 3.4718 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -0.4994 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 2.2917 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -0.0244 -1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 2.7305 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 1.5546 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 0.6247 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -0.4791 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -1.5008 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -2.3400 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -1.6211 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -1.0886 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5226 -1.9285 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -1.1238 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -0.4585 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -2.2185 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 3.8563 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 2.4130 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 2.3968 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 4.0828 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 4.0973 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 1.6869 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 1.6737 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 3.2511 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 3.4380 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 1.9417 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 0.9932 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 0.1792 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 1.2161 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -1.0088 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 -0.0174 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -2.1700 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.9983 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -2.6284 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -3.2508 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.2919 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 -2.9213 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 -2.0305 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -0.3406 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -1.7323 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 6 4 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 3 2 0 14 1 1 0 15 1 1 0 16 15 1 0 17 16 1 0 17 5 1 0 18 15 1 0 18 7 2 0 18 5 1 0 19 1 1 0 20 2 1 0 21 2 1 0 22 2 1 0 23 4 1 0 24 4 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 1 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 M END > (1756) HL0_3QP8_B_2 > (1756) -520566.6550539507 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 -0.1793 0.7585 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -0.9429 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -1.7381 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -0.1067 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -1.2433 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 0.8816 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 2.5618 0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 0.5377 0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6486 1.7358 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 1.6898 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 0.9460 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -0.5185 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -1.4130 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -2.8390 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.0087 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 0.3086 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 -0.4506 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 1.9150 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 0.6820 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 1.1128 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 2.7163 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.2166 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 1.4728 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 1.0005 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -0.5926 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -0.9030 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -1.4096 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -1.0276 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -3.4661 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -3.2693 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -2.8470 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 5 2 1 0 6 4 1 0 8 6 1 0 8 2 1 0 8 1 1 0 9 7 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 1 1 0 16 4 1 0 17 4 1 0 18 6 1 0 19 6 1 0 8 20 1 1 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 12 1 0 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 31 14 1 0 M END > (1757) HL6_3QP1_A_1 > (1757) -421823.873284553 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 0.1787 -0.7596 -0.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.9409 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7351 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 0.1069 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 1.2422 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -0.8806 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -2.5613 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -0.5392 0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6498 -1.7358 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -1.6894 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -0.9437 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 0.5203 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 1.4145 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 2.8400 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.0103 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -0.3101 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.4529 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -1.9141 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -0.6786 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -1.1163 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -2.7158 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 -1.2174 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -1.4700 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 -0.9971 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.5933 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 0.9061 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 1.4124 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 1.0278 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 3.2714 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.8466 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 3.4669 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 5 2 1 0 6 4 1 0 8 6 1 0 8 2 1 0 8 1 1 0 9 7 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 1 1 0 16 4 1 0 17 4 1 0 18 6 1 0 19 6 1 0 8 20 1 1 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 12 1 0 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 31 14 1 0 M END > (1758) HL6_3QP6_A_266 > (1758) -421824.62869435403 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.9029 -0.3800 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -1.6551 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -0.1927 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 1.1007 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 0.7686 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -2.1290 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 1.0754 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -0.4346 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -1.6492 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -1.3576 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 1.6702 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 1.7446 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 1.4042 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -0.6522 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -1.7281 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -2.4688 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -0.9808 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.6330 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 1.0466 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -2.9279 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 -1.4506 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 2.6260 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 1 1 0 8 7 1 0 9 6 2 0 9 2 1 0 10 8 2 0 10 6 1 0 11 5 2 0 11 4 1 0 12 7 2 0 13 7 1 0 14 9 1 0 14 8 1 0 15 2 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 6 1 0 21 10 1 0 22 11 1 0 M CHG 2 11 1 13 -1 M END > (1759) HLP_6E1Z_A_401 > (1759) -428797.5792921466 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.1892 -0.2154 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -1.5146 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -1.7350 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6798 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 0.6068 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 0.8429 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -0.9276 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 0.2970 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.4801 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 1.6806 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 0.2244 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 1.2104 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 1.1472 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 0.0866 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -0.9030 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.8355 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 0.0583 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -2.0414 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 -0.1070 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 1.1651 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -2.3197 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -2.7247 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 1.8573 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 2.4060 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.0248 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 1.9041 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 -1.7318 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -1.6123 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -0.7353 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1926 1.0059 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 1.8525 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 1.5959 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 5 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 7 2 0 19 1 1 0 20 19 1 0 21 2 1 0 22 3 1 0 23 6 1 0 24 9 1 0 25 12 1 0 26 13 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 20 1 0 31 20 1 0 32 20 1 0 M END > (1760) HMO_1FP2_A_2000 > (1760) -576337.3028563922 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 3.1428 -1.7088 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -1.2737 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 0.2318 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 0.6947 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 0.5104 0.7962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 1.3125 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 2.4740 -0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -0.5915 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -1.2855 1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -0.8311 2.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -0.1778 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -0.6218 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 0.9914 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 1.7643 0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 2.1390 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 1.2075 -0.9765 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.7061 2.0184 -1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 1.2191 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -0.4866 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -0.7539 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -2.0611 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -3.0725 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -2.7899 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -1.4847 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -1.2000 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -1.4704 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -2.7809 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -1.8080 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -1.5367 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 0.7443 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.4909 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 1.7405 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 0.0788 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 2.9039 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 2.5165 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -1.6466 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 1.2810 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 2.8714 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 2.5945 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 0.0578 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 -2.2890 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -4.0890 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -3.5817 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -1.2236 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 13 6 2 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 2 0 18 16 2 0 19 16 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 7 1 0 35 7 1 0 36 10 1 0 37 15 1 0 38 15 1 0 39 15 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 24 1 0 M END > (1761) HNR_4ARW_C_400 > (1761) -942903.2080667925 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.1157 2.4323 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.5051 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 0.6530 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7701 -0.4696 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.4497 0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5763 2.5265 0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 0.5255 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1216 1.2267 0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -0.7076 -0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5518 -0.3334 -1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -1.3858 -0.4747 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3186 -1.8768 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -2.8050 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -2.1973 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -1.6513 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.0733 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 0.2713 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 0.8299 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 0.0499 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 0.4963 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5001 1.8481 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -1.3005 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 -1.8553 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 2.8846 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 2.0073 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 0.8499 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 0.3166 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 1.8446 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 2.7748 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 0.2075 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 1.1705 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -1.4019 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -0.0713 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -2.1943 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -3.2729 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -3.5712 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 0.8920 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 1.8760 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5542 1.9759 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 2.0989 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 2.5156 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 -1.8915 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -2.8991 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 3 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 19 1 0 23 22 2 0 23 16 1 0 24 1 1 0 25 2 1 0 26 2 1 0 3 27 1 1 5 28 1 6 29 6 1 0 7 30 1 1 31 8 1 0 9 32 1 1 33 10 1 0 11 34 1 6 35 13 1 0 36 13 1 0 37 17 1 0 38 18 1 0 39 21 1 0 40 21 1 0 41 21 1 0 42 22 1 0 43 23 1 0 M END > (1762) HNV_4ATT_A_201 > (1762) -721007.4781983083 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -2.4622 3.5089 -0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 2.6046 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 1.1519 0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7149 0.3409 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.6645 -0.2193 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1655 1.4310 -1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 -0.8255 -0.6048 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8988 -1.3029 -0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -1.6281 0.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7243 -1.6300 1.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 1.0910 0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 0.2300 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -0.0660 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -0.2312 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.4651 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7181 -1.0943 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -1.3205 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -0.9203 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -1.1925 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -1.0069 0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2103 -0.2847 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -0.0636 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 3.1957 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 2.7139 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 2.8358 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 1.0856 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 0.7793 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 0.9050 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -0.9332 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -1.5832 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -2.6711 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -0.8219 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 1.8739 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -0.6934 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 0.6610 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -1.4048 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 -1.8074 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -1.4877 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 0.0545 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 0.4293 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 12 11 1 0 13 12 1 0 14 13 3 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 20 9 1 0 20 4 1 0 21 18 1 0 22 21 2 0 22 15 1 0 23 1 1 0 24 2 1 0 25 2 1 0 3 26 1 6 5 27 1 1 28 6 1 0 7 29 1 6 30 8 1 0 9 31 1 6 32 10 1 0 33 11 1 0 34 12 1 0 35 12 1 0 36 16 1 0 37 17 1 0 20 38 1 1 39 21 1 0 40 22 1 0 M END > (1763) HNW_4AUJ_A_201 > (1763) -696328.8599148093 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 3.2361 0.7265 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 1.0998 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 2.5871 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 0.4824 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -1.7325 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -0.8859 -0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.2940 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -1.0784 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -2.9336 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -0.8874 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 1.2063 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 1.4026 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 0.0717 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 3.0069 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 3.0718 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 2.8003 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -1.3127 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -1.6657 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -0.5950 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 0.6258 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.1814 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 1.9311 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 2.0170 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -0.3763 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 0.2500 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 2 0 6 5 1 0 6 4 1 0 7 2 1 0 7 1 2 0 8 7 1 0 8 5 1 0 9 5 2 0 11 4 1 0 12 11 1 0 13 12 1 0 13 10 1 0 14 3 1 0 15 3 1 0 16 3 1 0 17 6 1 0 18 8 1 0 19 10 1 0 20 11 1 0 21 11 1 0 22 12 1 0 23 12 1 0 24 13 1 0 25 13 1 0 M END > (1764) HPT_1E2M_B_500 > (1764) -406467.422984741 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.6318 -1.9018 -0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -1.4199 0.0416 S 0 0 0 0 0 6 0 0 0 0 0 0 1.2197 -2.0620 1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 0.3335 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.0245 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 2.3899 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 3.0424 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 2.3358 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 0.9680 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -1.5157 -0.9867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -0.7623 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -1.2845 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -2.6568 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4806 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 1.0009 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 1.2178 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 0.7366 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 1.5138 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -0.5173 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.4788 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 2.9429 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 4.1081 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 2.8483 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 0.3884 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -1.3728 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -3.3589 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -2.6824 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -2.9735 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 1.0414 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 0.3581 -3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 2.0014 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 2.1785 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 1.0518 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 -0.9106 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 1 0 19 17 2 0 19 12 1 0 20 5 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 13 1 0 27 13 1 0 28 13 1 0 29 15 1 0 30 15 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 19 1 0 M END > (1765) HRC_4JWL_A_301 > (1765) -766674.6559212061 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -1.1969 -1.8265 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -2.1732 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -1.2067 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 -2.7362 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 2.8028 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.9018 -0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6614 1.8788 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 1.5269 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 2.9821 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 -0.4355 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -1.3169 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -2.6807 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -3.2318 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -2.3633 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -1.0000 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -4.7118 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -0.5269 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 0.4825 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 0.1188 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 1.2507 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 2.3146 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 1.9083 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 -1.4132 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 2.3827 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 3.8329 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 0.9262 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -2.6130 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -3.2125 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 -3.3615 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -3.1815 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -2.6750 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 3.8571 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 2.3612 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 1.4096 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0188 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 1.4516 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 3.3767 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 3.6170 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -0.9432 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 -3.3286 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -2.7629 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -0.3718 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -5.2125 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -4.9330 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -5.1267 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -0.3208 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 1.2660 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 3.3112 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 1.5060 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 7 6 1 0 9 8 1 0 9 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 13 1 0 17 1 1 0 18 17 2 0 19 18 1 0 19 3 2 0 20 19 1 0 21 20 1 0 22 21 2 0 22 18 1 0 22 5 1 0 23 4 1 0 23 3 1 0 24 6 1 0 24 5 1 0 25 5 2 0 26 10 1 0 26 8 1 0 26 7 1 0 27 1 1 0 28 2 1 0 29 4 1 0 30 4 1 0 31 4 1 0 6 32 1 6 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 11 1 0 40 12 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 20 1 0 48 21 1 0 49 24 1 0 M END > (1766) HRQ_6Q9Y_A_201 > (1766) -708831.9643666709 $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 0.3502 -3.6691 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -2.5954 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -1.6978 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.5830 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 0.2987 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 1.1476 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 2.2736 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 1.8182 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 2.0561 1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 1.1622 -0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 0.5320 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0486 -0.5302 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -1.2171 -1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -0.5570 -0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 0.4332 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 1.4335 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -4.2758 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -3.2133 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -4.3232 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -3.0660 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.9816 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -1.2819 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -2.3041 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -1.0393 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 0.0343 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.3412 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 0.9649 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 0.5030 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 1.6117 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 2.9662 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 2.8250 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.8960 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 0.0490 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -0.0598 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 0.8653 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 2.2010 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 1.9124 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 16 11 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 2 1 0 22 3 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 10 1 0 11 33 1 1 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 M END > (1767) HTF_3QP2_A_1 > (1767) -471195.0359145269 $$$$ RDKit 3D 45 45 0 0 0 0 0 0 0 0999 V2000 0.9110 -1.1329 0.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2989 -2.7001 -0.6420 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -1.1493 0.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9679 -2.1279 0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.2128 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3339 0.3322 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 1.3310 -0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6594 2.5959 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 1.1853 -0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4065 -0.0904 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 2.2411 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 3.4948 -0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -2.3130 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 -2.2874 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.9889 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -0.6298 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 0.5541 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 1.8872 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 3.0760 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -1.0549 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -1.3022 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -2.9886 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 0.3254 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.4681 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 1.2208 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 2.5768 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 1.3162 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 1.9503 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 2.2760 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 3.6987 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -3.0960 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -1.3553 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -1.5352 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -3.2591 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -2.0340 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -2.7724 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -0.5155 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.6115 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 0.5525 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 0.4587 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 1.9029 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 1.9742 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 4.0044 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 2.9925 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 3.1342 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 1 20 1 1 3 21 1 6 22 4 1 0 5 23 1 1 24 6 1 0 7 25 1 6 26 8 1 0 9 27 1 1 28 11 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 M END > (1768) HTG_4UB6_B_624 > (1768) -806980.8205885227 $$$$ RDKit 3D 41 42 0 0 0 0 0 0 0 0999 V2000 -1.6575 -0.4916 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.6645 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 1.1507 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -2.4297 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -3.2876 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.2163 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 1.4137 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -1.5242 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 0.7263 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -2.2843 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 1.8737 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 0.9485 -0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.9129 -0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8247 -0.1300 0.6446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9339 -0.9602 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 0.4470 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 1.1223 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 1.3959 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 0.1851 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 3.1829 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 3.3270 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 2.4448 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -1.6987 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -2.2464 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -3.4262 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.1957 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 -4.2548 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 -0.7337 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 2.1616 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -1.0855 2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -1.9351 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -2.3392 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 1.7409 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 1.6283 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.3715 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -0.7663 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 -1.6038 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -1.3787 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 0.8153 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 0.4316 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 1.8161 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 7 3 1 0 8 1 1 0 9 7 2 0 9 6 1 0 10 5 2 0 10 4 1 0 11 3 1 0 12 9 1 0 13 10 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 14 1 0 18 17 2 0 18 16 1 0 18 2 1 0 19 14 1 0 19 3 2 0 19 1 1 0 20 2 1 0 21 2 1 0 22 2 1 0 23 4 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 11 1 0 34 12 1 0 13 35 1 6 14 36 1 1 37 15 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 17 1 0 M END > (1769) HVJ_6E5T_A_201 > (1769) -509568.83126258006 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.9021 -1.3158 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -0.1810 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 1.0454 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 1.1403 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 0.0046 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.2259 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.0833 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 1.2326 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 1.0594 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -0.2297 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -0.8947 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 -0.7924 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -2.2754 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -0.2519 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 1.9336 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 2.1023 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -2.1107 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 2.1369 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -1.9305 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 -0.1104 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -1.5838 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 2 0 12 10 1 0 13 1 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 6 1 0 18 8 1 0 19 11 1 0 20 12 1 0 21 12 1 0 M END > (1770) HX4_5Z9Q_A_304 > (1770) -321900.30398837227 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.9990 -0.3081 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 0.9101 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 1.4229 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 0.7343 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -0.4810 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -1.0034 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -1.2520 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.6639 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 0.5209 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.0258 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 0.3508 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -0.8410 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -1.3442 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 0.8876 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -0.7184 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 1.4543 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 2.3659 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 1.1300 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -1.9543 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 1.0413 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 1.9430 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -1.3767 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -2.2695 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 0.3193 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 1 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 6 1 0 20 9 1 0 21 10 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (1771) HX8_5Z4O_A_301 > (1771) -385392.53427933203 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.2484 -0.0601 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -1.4056 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 -1.9160 -0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -2.0946 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 0.5686 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 0.2283 1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 1.7650 1.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 1.7983 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 2.9226 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 0.7220 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -0.1829 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.5319 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 1.8012 -1.1563 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 -0.0137 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 0.7422 -1.4960 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.3086 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -2.0388 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -3.3139 0.4074 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -1.4952 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -2.2660 0.6729 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 1.5082 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 1.6491 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.1038 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 0.4058 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 0.2660 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 0.8174 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -2.9262 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 2.5236 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 3.7980 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 2.6539 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 3.1579 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 1.9360 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 2.1850 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 1.2071 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -0.2616 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 0.7071 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 1 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 8 1 0 10 1 2 0 12 11 2 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 2 0 16 3 1 0 17 16 1 0 18 17 1 0 19 17 2 0 19 11 1 0 20 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 11 1 0 25 24 1 0 26 25 2 0 26 21 1 0 27 3 1 0 28 7 1 0 29 9 1 0 30 9 1 0 31 9 1 0 32 21 1 0 33 22 1 0 34 23 1 0 35 25 1 0 36 26 1 0 M END > (1772) HYT_5MUT_A_403 > (1772) -869373.5669728465 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5414 0.5802 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.9101 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 0.0090 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -1.3697 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -1.8931 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -0.8770 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 0.3472 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 1.5444 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 1.4906 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 0.2727 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -0.9279 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 1.9810 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.9877 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -2.8755 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 2.4925 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 2.4080 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 0.2741 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -1.8715 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 2 1 0 13 4 1 0 14 5 1 0 15 8 1 0 16 9 1 0 17 10 1 0 18 11 1 0 M END > (1773) I3A_2OU3_A_163 > (1773) -299624.7806998724 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5415 -0.5801 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -0.9101 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -0.0091 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 1.3696 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 1.8931 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 0.8769 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -0.3473 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -1.5444 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 -1.4905 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -0.2726 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 0.9280 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -1.9811 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 1.9875 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 2.8753 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -2.4926 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -2.4079 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -0.2738 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 1.8717 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 2 1 0 13 4 1 0 14 5 1 0 15 8 1 0 16 9 1 0 17 10 1 0 18 11 1 0 M END > (1774) I3A_3BWL_B_601 > (1774) -299624.70748396625 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.5415 -0.5803 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -0.9100 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -0.0089 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 1.3698 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 1.8932 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 0.8769 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.3473 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -1.5444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.4906 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -0.2728 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 0.9278 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -1.9809 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.9878 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 2.8754 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 -2.4926 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.4081 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -0.2741 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 1.8715 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 2 1 0 13 4 1 0 14 5 1 0 15 8 1 0 16 9 1 0 17 10 1 0 18 11 1 0 M END > (1775) I3A_3NVZ_L_1 > (1775) -299624.7126400138 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.5415 -0.5803 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -0.0089 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 1.3698 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 1.8932 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 0.8770 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.3472 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -1.5444 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.4906 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -0.2729 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 0.9278 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -1.9809 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.9879 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 2.8755 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -2.4925 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -2.4082 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -0.2742 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 1.8714 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 2 1 0 13 4 1 0 14 5 1 0 15 8 1 0 16 9 1 0 17 10 1 0 18 11 1 0 M END > (1776) I3A_5A4U_B_1213 > (1776) -299624.681537928 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 1.5292 0.5583 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -0.8666 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.4641 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 0.0322 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 0.9413 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 2.0599 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -0.0783 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -2.9837 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -0.6118 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 1.1886 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -0.1637 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 1.1033 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -1.5821 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -1.3699 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -3.5760 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 2.1469 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -2.6047 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 2.0717 0.2327 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 1.2147 0.6868 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.7536 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.7705 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 2.3714 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -0.1514 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.9127 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 2.9348 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -0.8758 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -3.5594 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.8292 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 6 5 2 0 9 2 2 0 9 1 1 0 10 4 2 0 10 3 1 0 11 7 2 0 11 5 1 0 12 7 1 0 13 9 1 0 13 8 1 0 14 13 2 0 14 11 1 0 15 8 2 0 16 12 2 0 16 6 1 0 17 15 1 0 17 14 1 0 18 10 1 0 19 12 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 8 1 0 28 17 1 0 M END > (1777) I46_3HL7_A_402 > (1777) -566931.5935451804 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.8406 -0.8662 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 0.5589 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 0.0323 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.4643 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 0.9412 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 2.0592 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 -0.0782 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.9831 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.6112 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 1.1884 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -0.1634 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 1.1026 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -1.5814 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -1.3693 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -3.5754 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 2.1457 -0.4967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -2.6041 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7562 2.0711 0.2337 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 1.2137 0.6883 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -1.7700 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 0.7544 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 -0.1516 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 2.3715 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 0.9128 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 2.9335 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.8754 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -3.5590 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -2.8281 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 6 5 2 0 9 2 2 0 9 1 1 0 10 4 2 0 10 3 1 0 11 7 2 0 11 5 1 0 12 7 1 0 13 9 1 0 13 8 1 0 14 13 2 0 14 11 1 0 15 8 2 0 16 12 2 0 16 6 1 0 17 15 1 0 17 14 1 0 18 10 1 0 19 12 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 8 1 0 28 17 1 0 M END > (1778) I46_3K3I_A_353 > (1778) -566931.6498153337 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 0.2930 0.1378 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.2440 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 1.1647 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -0.0257 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -1.1327 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -1.0500 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 0.2289 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.2034 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -1.1266 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 0.4517 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.1772 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 2.0341 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -0.0890 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.0643 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -1.9187 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -0.6021 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 1.1608 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 1.0058 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -1.1302 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -1.9476 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -1.2988 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 1.4141 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -0.3246 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 0.4465 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 2 1 0 12 3 1 0 13 4 1 0 14 5 1 0 15 6 1 0 16 7 1 0 17 7 1 0 18 8 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 10 1 0 M END > (1779) I4B_184L_A_401 > (1779) -244584.42650410565 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.5158 0.9715 0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 2.6601 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 -1.5676 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 0.5281 0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 1.4802 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -0.8445 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -1.2809 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -2.7434 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.3574 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -0.7300 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -0.0202 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -0.5258 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 1.3180 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -1.6611 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.3200 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 1.6308 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 0.8620 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -2.9233 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -3.2390 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -3.1772 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -1.7120 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 -0.8136 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 0.3019 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 1.5163 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 1.3091 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -1.4411 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 3.1846 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 2 2 0 5 1 1 0 6 4 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 2 0 9 1 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 12 1 0 15 13 1 0 16 1 1 0 17 4 1 0 18 8 1 0 19 8 1 0 20 8 1 0 21 10 1 0 22 12 1 0 23 12 1 0 24 13 1 0 25 13 1 0 26 14 1 0 27 15 1 0 M END > (1780) I51_4IVP_B_401 > (1780) -477615.01696299744 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.4424 1.1089 0.2265 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -0.0821 -0.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -0.5535 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -1.7573 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 0.3612 0.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 1.6512 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 2.4865 0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 2.1509 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 1.2336 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 -1.1028 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5643 -1.9134 0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1706 -3.1663 0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -2.0820 0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3793 -3.4102 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.4203 -0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2060 -0.5408 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 -0.6515 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 3.4817 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 2.0868 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 3.2062 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 1.5037 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -1.8057 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -1.3267 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -3.0108 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -1.5371 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -3.9546 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -2.2222 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -0.3076 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -1.2576 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 2 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 16 10 1 0 17 15 1 0 17 1 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 9 1 0 10 22 1 6 11 23 1 1 24 12 1 0 13 25 1 1 26 14 1 0 15 27 1 6 28 17 1 0 29 17 1 0 M END > (1781) I5A_3K2X_C_164 > (1781) -698858.7331740758 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.5514 3.3003 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 2.0140 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 1.6783 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 0.3407 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -0.3953 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -0.7063 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 -1.9488 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.0946 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -1.3418 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -0.9845 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 -2.0757 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 0.3887 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 1.3280 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 0.8059 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 3.2704 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 2.4596 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 0.0891 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -3.1335 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.1334 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -3.9388 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 -2.0004 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -2.0025 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 -3.0391 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 0.4169 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 1.8906 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 0.4163 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 14 5 1 0 15 13 1 0 16 1 1 0 17 3 1 0 18 4 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 12 1 0 23 12 1 0 24 12 1 0 25 15 1 0 26 15 1 0 27 15 1 0 M END > (1782) I6G_5G44_A_1510 > (1782) -430986.8100734073 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 4.0579 1.0780 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 0.3690 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.9766 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 2.3015 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 3.0761 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 2.4640 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -1.1286 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -1.7985 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -1.6732 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -1.2700 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -1.6871 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 -2.5400 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -2.9818 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -2.5586 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -2.9702 -1.8436 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -2.9814 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 2.9732 -0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 2.4605 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 3.2802 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 2.8077 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 1.5014 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 0.6967 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 1.1707 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 0.9820 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 0.5344 -0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.4690 2.1023 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -2.5557 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 0.5701 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 3.1101 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.3313 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -3.6472 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 3.9666 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 4.2892 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 3.4378 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -0.3013 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 0.5459 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -2.8867 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -1.4689 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -3.0217 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 12 1 0 17 4 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 21 1 0 25 24 3 0 26 10 1 0 27 16 1 0 28 1 1 0 29 6 1 0 30 11 1 0 31 13 1 0 32 17 1 0 33 19 1 0 34 20 1 0 35 22 1 0 36 23 1 0 37 27 1 0 38 27 1 0 39 27 1 0 M END > (1783) IB1_5K14_A_601 > (1783) -816559.0188156639 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.4298 -2.2298 0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -3.0271 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -2.3660 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.0284 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.9789 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 0.1979 0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 1.3820 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 1.2962 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 0.1442 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 0.1795 -0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 2.4573 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 2.5748 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 0.2169 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -0.1630 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 0.7970 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.1523 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -4.0952 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -2.7428 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 3.1017 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 3.1877 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 2.3722 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -0.4929 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 1.2305 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.1772 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 0.5543 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.7364 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 1.8215 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -0.8423 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 -0.4494 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 0.8452 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 7 2 0 12 8 1 0 13 6 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 2 1 0 18 3 1 0 19 12 1 0 20 12 1 0 21 12 1 0 22 13 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 15 1 0 28 16 1 0 29 16 1 0 30 16 1 0 M END > (1784) IBM_1RKP_A_201 > (1784) -476617.52816585795 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.4283 2.2305 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 3.0271 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 2.3652 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 1.0278 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 0.9792 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.1971 0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -1.3817 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -1.2969 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -0.1453 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -0.1814 -0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -2.4566 0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -2.5759 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -0.2156 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.1641 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 0.1524 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -0.7956 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 4.0952 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 2.7413 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -3.1030 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -2.3741 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -3.1884 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -1.2290 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 0.4945 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 1.1784 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -0.8453 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 0.4494 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 0.8422 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -0.5525 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -1.8201 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 -0.7354 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 7 2 0 12 8 1 0 13 6 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 2 1 0 18 3 1 0 19 12 1 0 20 12 1 0 21 12 1 0 22 13 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 15 1 0 28 16 1 0 29 16 1 0 30 16 1 0 M END > (1785) IBM_2R8Q_B_3 > (1785) -476617.24384452414 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.4310 2.2293 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 3.0271 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 2.3666 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 1.0288 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 0.9786 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -0.1985 0.5087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.3823 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -1.2958 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -0.1433 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -0.1779 -0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -2.4578 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -2.5740 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -0.2186 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.1628 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -0.7949 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 0.1499 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 4.0951 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 2.7439 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 -2.3708 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -3.1864 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -3.1019 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -1.2327 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.4899 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 1.1777 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -0.7333 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.5508 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -1.8201 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -0.8485 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 0.4486 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.8378 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 7 2 0 12 8 1 0 13 6 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 2 1 0 18 3 1 0 19 12 1 0 20 12 1 0 21 12 1 0 22 13 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 15 1 0 28 16 1 0 29 16 1 0 30 16 1 0 M END > (1786) IBM_3DY8_B_900 > (1786) -476616.0738457959 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.4294 -2.2301 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -3.0271 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -2.3658 -0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.0283 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.9791 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 0.1976 0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 1.3818 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.2964 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 0.1445 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 0.1801 -0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 2.4570 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 2.5752 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 0.2165 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -0.1632 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 0.7968 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -0.1523 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -4.0952 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -2.7424 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 3.1021 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 3.1880 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 2.3728 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -0.4935 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 1.2300 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.1774 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 0.5538 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 0.7369 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 1.8213 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -0.4490 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 0.8451 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.8426 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 9 2 0 11 7 2 0 12 8 1 0 13 6 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 2 1 0 18 3 1 0 19 12 1 0 20 12 1 0 21 12 1 0 22 13 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 15 1 0 28 16 1 0 29 16 1 0 30 16 1 0 M END > (1787) IBM_3ITU_A_999 > (1787) -476617.6417002377 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -1.3521 1.5583 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 2.1467 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 3.1639 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 0.5587 0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 -0.7801 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -1.0827 -1.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 0.8204 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 -2.3735 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -1.7316 -0.3904 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1897 -2.3509 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -1.4231 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 -0.0588 3.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 0.7156 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -0.2134 -1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 0.5353 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 2.8806 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.2319 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 0.1435 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -0.1205 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 0.6824 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.7720 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 2.0310 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -0.9632 -0.8124 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.0821 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4411 0.1478 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 0.7756 1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 -1.0352 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2593 -1.0461 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9006 -1.9282 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 2.3711 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 4.1895 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 1.3759 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2741 -1.3411 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -1.8368 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -2.4029 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -0.7981 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -0.0050 3.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -0.1460 3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 1.1652 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6497 1.3026 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 0.0520 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.4944 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 3.6830 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -0.4685 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 2.3956 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 2.8585 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -1.4820 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8610 -0.1754 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4221 -1.4813 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8085 -2.9908 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 -1.6519 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 7 2 1 0 9 8 2 0 10 9 2 0 11 9 1 0 11 5 1 0 12 5 1 0 13 12 1 0 13 5 1 0 14 9 1 0 14 7 1 0 15 7 2 0 15 1 1 0 16 3 1 0 16 1 2 0 17 1 1 0 18 17 1 0 19 18 2 0 19 6 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 17 2 0 23 6 1 0 24 23 2 0 24 20 1 0 24 4 1 0 25 4 1 0 26 25 2 0 27 25 1 0 28 27 1 0 29 28 1 0 29 27 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 11 1 0 36 11 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 16 1 0 44 18 1 0 45 21 1 0 46 22 1 0 47 27 1 0 48 28 1 0 49 28 1 0 50 29 1 0 51 29 1 0 M END > (1788) IDK_5I3R_B_401 > (1788) -1039939.7964124025 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 3.3325 3.5541 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 3.2203 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 1.8975 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 0.2606 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 0.9274 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 1.5063 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 0.5927 0.4885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 2.3194 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 1.9923 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 0.8196 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 0.1353 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.9644 -0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 0.1048 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4359 -1.1601 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5111 -2.0736 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.0414 -1.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -1.9159 -0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.3127 -0.3521 S 0 0 0 0 0 6 0 0 0 0 0 0 3.7002 -1.3636 -1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.8788 1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -3.1191 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 -1.9239 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 1.2610 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 2.5835 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 0.3374 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 0.0063 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0837 0.7344 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -1.3082 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 4.5797 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 3.9803 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 0.5377 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -0.0962 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 1.4626 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 3.2138 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 2.6268 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 -1.5966 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0156 -1.7478 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3373 -3.1369 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -1.8155 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -3.0113 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 -3.9738 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -3.2861 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 -2.6475 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -0.9325 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -2.1891 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 2.8451 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -0.2793 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7674 -1.8273 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4364 -0.4669 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 3 2 0 6 3 1 0 8 6 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 11 2 0 13 7 1 0 14 13 1 0 15 14 1 0 16 12 1 0 18 4 1 0 18 17 2 0 19 18 2 0 20 18 1 0 21 20 1 0 22 20 1 0 23 5 1 0 23 4 1 0 24 23 2 0 24 1 1 0 25 6 1 0 26 25 2 0 26 16 1 0 26 10 1 0 27 13 2 0 28 15 1 0 28 14 1 0 29 1 1 0 30 2 1 0 31 4 1 0 32 5 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 14 1 0 37 15 1 0 38 15 1 0 39 16 1 0 40 21 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 47 25 1 0 48 28 1 0 49 28 1 0 M END > (1789) IDV_5I3O_A_401 > (1789) -1026093.1570538927 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.7813 -0.8003 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.6838 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 0.6165 -0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9869 1.6636 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 0.9267 -0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4778 1.2233 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -0.2869 -0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6303 -0.0107 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 0.1103 0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -1.5062 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.6520 0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 0.4936 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 1.2475 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 1.8016 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 1.7914 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -0.4713 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 0.8992 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -0.8437 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.7184 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -1.4022 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -2.4121 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -2.4855 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 11 2 1 0 3 12 1 6 13 4 1 0 5 14 1 6 15 6 1 0 7 16 1 6 17 8 1 0 18 8 1 0 19 9 1 0 20 10 1 0 21 10 1 0 22 11 1 0 M END > (1790) IF7_4UFJ_A_1001 > (1790) -371057.80604499835 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -6.5531 -1.1547 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 -0.8552 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 -1.6652 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 0.3761 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 0.3031 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -0.9249 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -1.3079 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -2.2501 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.7066 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -1.0617 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -0.3263 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 0.7804 2.2213 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 0.1041 3.7750 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -1.0494 3.2669 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.9962 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -2.5700 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.5031 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -4.6004 -1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 -3.0410 -1.6189 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.7747 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -0.6343 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -1.6504 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -0.4039 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 0.7322 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 2.0554 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 0.6018 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 1.7338 -1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 1.7916 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 0.8539 -0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 3.1712 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 3.6493 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 5.0373 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 5.3442 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 4.2025 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7730 -0.4770 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 -2.1800 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3164 -1.0094 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -2.6904 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 1.1150 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -2.6977 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 0.0312 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -2.2563 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -3.7280 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -0.7054 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -2.5237 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -0.3183 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 2.4394 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 1.9467 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.7906 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 2.6065 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 3.0953 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 5.7997 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 6 3 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 1 0 14 11 1 0 15 10 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 1 0 26 24 2 0 26 21 1 0 27 26 1 0 28 27 1 0 29 28 2 0 30 28 1 0 31 30 2 0 32 31 1 0 33 32 2 0 34 33 1 0 34 30 1 0 35 1 1 0 36 1 1 0 37 1 1 0 38 3 1 0 39 5 1 0 40 8 1 0 41 9 1 0 42 15 1 0 43 19 1 0 44 21 1 0 45 22 1 0 46 23 1 0 47 25 1 0 48 25 1 0 49 25 1 0 50 27 1 0 51 31 1 0 52 32 1 0 M END > (1791) IFC_3DZQ_A_1001 > (1791) -1058867.3159675659 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.1389 1.7776 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 0.6343 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0116 0.7582 0.3424 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6940 1.8876 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -0.4891 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -1.6586 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -1.8490 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -0.6199 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4848 -0.7519 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 0.1454 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -0.3942 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 2.5443 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 0.5345 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 0.8575 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 1.6265 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -2.4695 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -2.7068 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -2.0865 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -0.5244 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 -1.7520 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -0.6168 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 1.0270 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 5 2 0 12 1 1 0 2 13 1 6 3 14 1 1 15 4 1 0 16 6 1 0 17 7 1 0 18 7 1 0 8 19 1 1 20 9 1 0 21 9 1 0 22 10 1 0 M END > (1792) IFL_1UZ1_A_1446 > (1792) -371065.615123476 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.1388 1.7776 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 0.6342 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0116 0.7582 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6939 1.8876 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -0.4891 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.6586 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -1.8491 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -0.6199 -0.2248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4848 -0.7520 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 0.1456 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -0.3941 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 2.5442 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 0.5342 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 0.8572 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 1.6266 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -2.4695 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -2.7067 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -2.0868 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -0.5243 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -1.7520 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 -0.6171 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 1.0271 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 5 2 0 12 1 1 0 2 13 1 1 3 14 1 6 15 4 1 0 16 6 1 0 17 7 1 0 18 7 1 0 8 19 1 6 20 9 1 0 21 9 1 0 22 10 1 0 M END > (1793) IFL_1UZ4_A_1432 > (1793) -371051.0494451092 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.1389 1.7776 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 0.6343 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0116 0.7582 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6939 1.8876 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -0.4891 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.6586 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.8490 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -0.6199 -0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4848 -0.7521 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 0.1455 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -0.3942 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 2.5442 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 0.5344 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 0.8573 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 1.6267 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -2.4695 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -2.7068 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -2.0867 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -0.5243 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -1.7520 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 -0.6172 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 1.0271 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 5 2 0 12 1 1 0 2 13 1 1 3 14 1 6 15 4 1 0 16 6 1 0 17 7 1 0 18 7 1 0 8 19 1 6 20 9 1 0 21 9 1 0 22 10 1 0 M END > (1794) IFL_2VJX_B_1867 > (1794) -371052.17177212634 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 2.0782 0.2102 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -0.6396 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.5089 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -0.6388 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 0.2107 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 1.0884 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 2.0212 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 1.2551 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 2.0003 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 1.0125 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.7178 0.0002 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3054 -1.6190 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -0.7330 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.7283 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.4570 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 0.8371 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 0.0107 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -1.2687 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -2.1086 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -2.1901 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 0.0116 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -1.2674 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 0.8379 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -0.4567 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 1.7299 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 2.6607 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 2.6636 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 0.5387 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 0.5309 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 2.6346 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 2.6485 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 1.0849 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 1.0838 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 2 0 14 11 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 M CHG 2 8 1 14 -1 M END > (1795) IJ6_4FP2_A_701 > (1795) -648510.8896530692 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -0.2589 3.3052 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 2.6496 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.8198 -1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.1455 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3921 0.5052 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 1.1393 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -0.8391 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.7545 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8557 -3.1530 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -3.1769 1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.7573 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -1.3708 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -0.4000 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -2.0356 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 -1.5506 -1.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -0.5761 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 0.1096 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 0.9813 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 1.2050 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 0.5750 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.8447 0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.4677 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 2.7925 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 3.2832 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 4.3443 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 3.1327 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 3.8761 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 2.3958 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 2.3301 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 0.6778 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.2477 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.4713 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -3.4727 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -3.8639 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -2.8942 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -2.7632 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -1.1129 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -2.8352 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -1.8814 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -0.0591 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 1.5220 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 1.9229 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 2.5303 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 0.9384 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 1.3807 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 12 2 0 15 14 1 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 13 1 0 21 20 1 0 21 4 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 3 1 0 4 30 1 6 31 7 1 0 8 32 1 1 33 9 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 14 1 0 39 15 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 22 1 0 44 22 1 0 45 22 1 0 M END > (1796) ILV_4YLA_A_401 > (1796) -613112.6893218902 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 0.2563 3.3057 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 2.6490 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 2.8189 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 1.1449 0.2979 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3924 0.5037 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 1.1370 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.8406 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -1.7553 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8530 -3.1542 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -3.1795 -1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.7569 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -1.3693 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -0.3989 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -2.0331 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -1.5478 1.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -0.5741 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 0.1112 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 0.9818 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.2050 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 0.5754 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 0.8448 -0.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.4677 -2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 3.2826 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 4.3452 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 2.7946 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 3.1316 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 3.8751 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 2.3947 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 2.3291 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 0.6777 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -1.2499 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -1.4719 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -3.4737 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -3.8648 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -2.8971 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -2.7627 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -1.1127 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -2.8322 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -1.8777 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -0.0570 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 1.5221 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 1.9222 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 2.5302 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 0.9382 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 1.3809 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 12 2 0 15 14 1 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 13 1 0 21 20 1 0 21 4 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 3 1 0 4 30 1 1 31 7 1 0 8 32 1 6 33 9 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 14 1 0 39 15 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 22 1 0 44 22 1 0 45 22 1 0 M END > (1797) ILV_4YZL_A_401 > (1797) -613112.3106992139 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 8.4789 -0.4119 -0.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.2411 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -1.4939 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 -1.5724 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 0.2967 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.5144 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 2.2187 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 0.4827 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -0.4351 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.1261 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 0.8969 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 0.7546 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6591 1.2903 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -1.7840 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.6768 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3369 0.0914 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8140 0.3741 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1034 -1.1240 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 -1.3149 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 -1.4700 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 0.4501 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -0.5534 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 0.0191 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 1.6609 0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 1.3846 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.6828 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 0.3615 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -2.1884 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7298 -2.3857 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -1.5738 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 3.2680 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 1.8298 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 1.5669 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 1.1068 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 2.2016 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7345 1.4492 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8931 0.5107 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3530 1.2714 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5635 -0.4605 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1699 -0.9086 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -1.9964 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8132 -1.3565 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -2.1421 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -2.3997 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 1.3458 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -1.5945 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 2.3045 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 1.3484 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 4 1 1 0 5 2 1 0 6 5 2 0 11 10 2 0 12 11 1 0 12 9 2 0 15 14 2 0 15 9 1 0 16 13 1 0 16 10 1 0 17 16 1 0 18 16 1 0 19 10 1 0 20 19 2 0 20 9 1 0 21 15 1 0 21 8 1 0 22 8 2 0 23 22 1 0 23 6 1 0 24 8 1 0 25 24 2 0 25 23 1 0 25 7 1 0 26 7 2 0 26 5 1 0 27 2 1 0 27 1 2 0 28 3 1 0 29 4 1 0 30 6 1 0 31 7 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 13 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 26 1 0 48 27 1 0 M END > (1798) IM6_3VW6_B_1001 > (1798) -729607.0208932001 $$$$ RDKit 3D 61 64 0 0 0 0 0 0 0 0999 V2000 2.0859 2.4711 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 1.4827 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 1.6133 -2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.5930 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 2.6841 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 4.0871 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 2.3725 1.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 1.0406 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 0.5136 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -0.8667 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 -1.8925 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 -3.1871 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -3.4731 0.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -2.4301 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 -2.7750 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.9808 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -0.6521 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 0.0803 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.4774 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -1.8143 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 -2.5467 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.3237 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 1.1725 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 0.4147 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 -0.0725 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.9309 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -0.1667 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9366 0.3251 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 -0.0688 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3716 1.2931 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7388 1.5399 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -1.1499 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 2.1406 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 2.5036 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 3.4725 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 0.4710 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 1.4243 -3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 2.6069 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 0.8865 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 4.6764 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 4.1769 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 4.4863 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 0.5392 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 -1.6793 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 -4.0401 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -3.7726 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -0.1998 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 1.1154 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 -2.3075 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -3.5807 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 2.0398 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 1.5221 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 1.0616 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.4466 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -1.2100 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -1.8287 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 -0.7875 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 0.7055 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8201 2.2394 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 0.8550 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0338 1.0143 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 1 0 27 22 1 0 28 25 1 0 29 28 2 0 30 28 1 0 31 30 1 0 32 14 2 0 32 10 1 0 33 1 1 0 34 1 1 0 35 1 1 0 36 2 1 0 37 3 1 0 38 3 1 0 39 3 1 0 40 6 1 0 41 6 1 0 42 6 1 0 43 8 1 0 44 11 1 0 45 12 1 0 46 15 1 0 47 17 1 0 48 18 1 0 49 20 1 0 50 21 1 0 51 23 1 0 52 23 1 0 53 24 1 0 54 24 1 0 55 26 1 0 56 26 1 0 57 27 1 0 58 27 1 0 59 30 1 0 60 30 1 0 61 31 1 0 M END > (1799) IM9_2VV9_A_1300 > (1799) -896491.7082683765 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4702 -2.3643 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -2.3391 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -0.9209 -0.7679 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5983 -0.2318 -1.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -0.0174 0.3872 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2001 0.8838 0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 0.7654 0.7723 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1941 1.9784 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 0.9280 -0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2695 1.0796 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 2.2514 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 1.9981 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 0.6628 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -0.0884 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.3061 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -1.4519 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -1.9734 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -1.2966 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 0.0545 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -1.9793 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -2.9100 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -2.8302 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -1.0136 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 -0.8631 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 -0.5886 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 1.2417 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 0.1703 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 2.2037 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 1.8374 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 3.2493 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 2.6748 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -2.0609 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -3.0433 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 24 4 1 0 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 12 1 0 32 16 1 0 33 17 1 0 M END > (1800) IMH_1NW4_A_301 > (1800) -594980.6354618577 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4657 -2.3604 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -2.3409 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 -0.9252 0.7663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5976 -0.2347 1.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -0.0190 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2020 0.8801 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 0.7661 -0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2010 1.9803 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 0.9262 0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2684 1.0787 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 2.2515 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.9995 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 0.6642 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -0.0860 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 0.3098 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -1.4502 -0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -1.9731 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -1.2972 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 0.0543 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -1.9765 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 -2.9141 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -2.8327 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -1.0229 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.8649 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -0.5881 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 1.2347 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.1735 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 2.2046 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 1.8349 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 3.2493 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 2.6772 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 -2.0585 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -3.0434 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 24 4 1 0 5 25 1 6 26 6 1 0 7 27 1 6 28 8 1 0 9 29 1 1 30 11 1 0 31 12 1 0 32 16 1 0 33 17 1 0 M END > (1801) IMH_1RT9_A_300 > (1801) -594985.3959212203 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.6262 -2.8892 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -1.6102 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -0.5481 0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2944 -0.5027 -1.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 0.8860 0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7689 1.7795 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 1.1965 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2475 2.5609 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 0.3275 -0.8571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1707 -0.3896 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -1.7306 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -1.8944 -0.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.6767 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -0.3131 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -1.1051 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 1.0608 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 1.8956 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 1.6059 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 0.2786 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -3.1463 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 -1.5913 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -1.4126 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -0.7669 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 -1.4339 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 1.0096 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 1.5126 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 0.8798 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 2.9616 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 0.9975 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -2.5772 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -2.7671 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 2.9451 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 2.3007 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 19 13 2 0 19 10 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 24 4 1 0 5 25 1 1 26 6 1 0 7 27 1 1 28 8 1 0 9 29 1 6 30 11 1 0 31 12 1 0 32 17 1 0 33 18 1 0 M END > (1802) IMH_3MB8_B_280 > (1802) -594978.9634887094 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -2.6712 -0.1863 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -1.0884 -0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.3231 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 1.2086 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 2.2578 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 2.3147 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.0847 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.0271 0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6108 1.6009 0.0857 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.0308 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -1.0741 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4882 -1.9879 -0.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -2.0499 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -2.7550 -0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -1.2738 0.9779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -0.3744 1.0736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0698 1.4199 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.2198 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 2.0469 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 3.2439 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 3.1997 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 2.4330 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 1.1053 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 0.1938 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 1.6846 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.1417 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -0.0621 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 -1.6248 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -2.6645 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -2.2017 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -3.3077 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -0.9769 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -0.2529 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 2 0 16 15 1 0 16 11 1 0 16 8 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 8 25 1 1 26 10 1 0 27 10 1 0 11 28 1 1 29 12 1 0 30 14 1 0 31 14 1 0 32 15 1 0 16 33 1 1 M CHG 2 3 -1 15 1 M END > (1803) IMI_2IZL_B_300 > (1803) -693209.9120711769 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 0.3103 -0.7204 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -1.0853 -2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -1.8012 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 -2.1633 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -1.7960 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.0773 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -2.0146 0.8144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -1.4803 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -0.8763 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -2.6653 2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -1.5590 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.0835 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 0.9502 -0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 1.1108 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 1.7162 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 2.4655 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 1.5847 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 1.4181 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 1.1908 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.6012 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 1.2832 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 1.7354 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 0.6738 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 0.2103 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 0.1541 0.9907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 0.5234 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 0.1506 2.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 0.4898 2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 -0.1324 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.1738 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -0.8220 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -2.0893 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -2.7173 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -2.1538 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -2.6268 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -3.7129 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -2.5054 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 -1.4697 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -0.7461 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 0.3615 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -0.7366 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 1.9000 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 0.1891 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 1.3945 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 1.6451 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 1.3399 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 2.1889 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 1.9445 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 2.6666 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -0.2097 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 1.0356 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -0.2578 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 0.1691 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 9 6 1 0 10 7 1 0 11 8 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 21 2 0 27 26 1 0 28 27 2 0 28 19 1 0 29 24 2 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 14 1 0 43 14 1 0 44 14 1 0 45 17 1 0 46 18 1 0 47 20 1 0 48 22 1 0 49 22 1 0 50 23 1 0 51 23 1 0 52 25 1 0 53 28 1 0 M END > (1804) IMJ_3OIG_A_301 > (1804) -791466.7590111218 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -0.3099 0.7149 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 1.0799 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 1.7986 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 2.1635 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 1.7962 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 1.0746 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 2.0169 0.8101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 1.4813 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 0.8742 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 2.6721 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 1.5620 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 0.0791 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.9530 -0.7442 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -1.1149 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -1.7167 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 -2.4647 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -1.5849 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -1.4156 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -1.1882 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -1.6010 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -1.2829 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -1.7374 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -0.6761 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -0.2105 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -0.1516 0.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.5209 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -0.1458 2.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -0.4849 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 0.1315 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 0.1660 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 0.8144 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 2.0865 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 2.7197 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 2.1661 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 2.6308 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 3.7207 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 2.5121 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 1.4656 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 0.7543 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.3678 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 0.7309 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 -0.1926 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -1.4023 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 -1.9019 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -1.6475 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -1.3352 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -2.1904 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 -1.9485 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -2.6678 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 0.2066 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -1.0389 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 0.2618 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -0.1623 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 2 0 9 6 1 0 10 7 1 0 11 8 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 21 2 0 27 26 1 0 28 27 2 0 28 19 1 0 29 24 2 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 14 1 0 43 14 1 0 44 14 1 0 45 17 1 0 46 18 1 0 47 20 1 0 48 22 1 0 49 22 1 0 50 23 1 0 51 23 1 0 52 25 1 0 53 28 1 0 M END > (1805) IMJ_3OJF_D_802 > (1805) -791462.9702763549 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.3026 0.7823 -0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9604 1.1860 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9129 2.5623 0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 0.8356 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3506 1.2966 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -0.6933 -0.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8565 -1.2895 0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.2521 -1.0765 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1061 -0.2188 -1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -2.3047 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -1.9222 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 0.3441 0.8158 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0194 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -1.0659 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 1.3066 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.6496 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 0.6360 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 2.8541 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 1.3546 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 0.5487 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -0.8825 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -1.4875 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -1.7664 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -3.1931 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -2.5691 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -1.3008 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -0.3347 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -0.7325 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 -1.2950 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -1.9748 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 1.6655 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 2.0810 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 1.1313 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 1 0 1 16 1 6 2 17 1 1 18 3 1 0 4 19 1 6 20 5 1 0 6 21 1 6 22 7 1 0 8 23 1 6 24 10 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 M END > (1806) IPT_2P9H_A_998 > (1806) -708243.8186029467 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.3035 -0.7809 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9591 -1.1857 -0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9101 -2.5619 -0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.8372 0.5147 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3491 -1.2992 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 0.6915 0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8586 1.2878 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.2518 1.0768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1060 0.2194 1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 2.3051 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 1.9226 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.3410 -0.8160 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -0.0183 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -1.3073 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 1.0633 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -1.6482 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -0.6353 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -2.8547 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 -1.3567 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -0.5512 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 0.8791 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 1.4863 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 1.7659 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 3.1928 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 2.5706 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 1.3028 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.3386 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -1.6689 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -2.0792 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -1.1330 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.9738 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 0.7274 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 1.2907 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 1 0 1 16 1 1 2 17 1 6 18 3 1 0 4 19 1 1 20 5 1 0 6 21 1 1 22 7 1 0 8 23 1 1 24 10 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 M END > (1807) IPT_3DYO_C_2001 > (1807) -708234.3330996165 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.3017 0.7841 -0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9615 1.1859 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9158 2.5622 0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 0.8342 -0.5141 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3520 1.2929 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -0.6946 -0.7325 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8542 -1.2925 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -1.2513 -1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1066 -0.2169 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -2.3045 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -1.9228 1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 0.3477 0.8162 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.0169 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 -1.0614 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 1.3034 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 1.6521 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 0.6354 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 2.8527 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 1.3541 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.5441 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.8841 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -1.4900 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -1.7646 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -3.1932 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -2.5683 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -1.3001 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -0.3456 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -1.2942 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -1.9702 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 -0.7192 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 2.0738 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 1.1236 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 1.6701 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 1 0 1 16 1 6 2 17 1 1 18 3 1 0 4 19 1 6 20 5 1 0 6 21 1 6 22 7 1 0 8 23 1 6 24 10 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 M END > (1808) IPT_3OGS_A_1024 > (1808) -708229.573490971 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.3024 -0.7830 0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9605 -1.1857 -0.3671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 -2.5619 -0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -0.8355 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3508 -1.2952 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 0.6933 0.7327 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8556 1.2908 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 1.2512 1.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1062 0.2175 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 2.3050 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 1.9236 -1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -0.3451 -0.8161 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 -0.0166 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 1.0600 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -1.3045 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -1.6508 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -0.6350 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 -2.8532 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -1.3554 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.5463 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 0.8818 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 1.4889 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 1.7643 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 3.1931 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 2.5695 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 1.3018 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 0.3468 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 0.7166 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 1.2922 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 1.9694 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -1.1257 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -1.6735 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -2.0728 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 1 0 1 16 1 1 2 17 1 6 18 3 1 0 4 19 1 1 20 5 1 0 6 21 1 1 22 7 1 0 8 23 1 1 24 10 1 0 25 10 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 15 1 0 M END > (1809) IPT_4OUE_A_502 > (1809) -708237.8437369128 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.3322 -0.2954 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -0.9056 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -0.2950 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -0.7356 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.8350 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -0.5060 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 0.6208 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 0.5236 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 1.6524 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 2.8629 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 0.7777 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -0.7390 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -0.4799 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -1.9849 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 0.7784 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -0.4814 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -0.7367 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -2.6670 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 -0.3879 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 2.9296 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 3.6606 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 2.9283 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 3 1 0 19 6 1 0 20 7 1 0 21 11 1 0 22 11 1 0 23 11 1 0 M END > (1810) IPZ_1QY2_A_300 > (1810) -311957.075786504 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 1.7729 2.8528 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 1.6724 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 1.8895 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.8122 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 0.8057 -0.0135 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -0.9815 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -1.6925 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -1.4789 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -0.5112 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -0.7333 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 0.3504 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 0.1703 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.9840 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -2.1005 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -0.7080 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 3.7761 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 2.8604 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 2.8498 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 2.8959 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -2.6817 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -1.2400 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -1.7405 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 1.0280 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -0.1217 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -0.1593 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 -1.6527 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 9 4 2 0 10 9 1 0 11 10 2 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 7 1 0 21 7 1 0 22 10 1 0 23 12 1 0 24 15 1 0 25 15 1 0 26 15 1 0 M END > (1811) IQ5_5FND_A_1225 > (1811) -643764.4989543956 $$$$ RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 4.5446 0.7096 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -0.3476 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -1.5680 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -2.4776 0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.0178 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -2.6655 0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -0.6892 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -0.0629 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -0.8496 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -2.1046 0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -0.3721 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -1.1860 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 -2.5615 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -3.0008 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 -2.0781 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -0.7389 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 0.9552 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 0.9540 -0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 -0.3171 -0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 2.2207 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 2.3859 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 3.2947 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 4.5006 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 4.6525 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 3.5964 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.9233 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -3.2287 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 -4.0559 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 -2.4243 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 0.0290 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 1.5695 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 3.1641 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 5.3259 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 5.5944 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 3.7162 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 5 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 6 1 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 11 1 0 18 17 2 0 19 18 1 0 19 16 1 0 19 12 1 0 20 17 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 21 1 0 26 8 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 21 1 0 32 22 1 0 33 23 1 0 34 24 1 0 35 25 1 0 M END > (1812) IR1_4IBM_A_1301 > (1812) -687953.9206693381 $$$$ RDKit 3D 55 60 0 0 0 0 0 0 0 0999 V2000 7.7072 0.3660 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 -0.5932 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.3945 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 -1.4647 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3112 0.1579 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -0.2239 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 0.1141 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 0.8579 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 1.2593 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 0.9172 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 2.5066 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 2.0722 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 2.5266 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 1.6478 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 0.2864 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -0.1734 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 0.7073 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.2081 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -0.6507 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -1.7777 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6182 -2.6289 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8123 -1.3479 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0091 -1.1481 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1324 -0.0924 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0636 0.7979 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8942 0.6378 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 -0.4224 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -0.1520 0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 1.2105 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 2.9621 -0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 -2.4233 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3637 -1.8675 -0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -0.9515 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4657 1.3628 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5944 0.4398 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 -0.2502 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 -0.6762 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -2.5422 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 -3.3615 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8799 -1.3557 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 -1.9005 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.7755 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -0.1952 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 1.8233 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 1.2332 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 3.2057 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 3.5733 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 1.9983 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -1.2148 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -1.9909 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 -3.5119 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8063 -1.8599 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 0.0579 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1690 1.6125 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0682 1.3146 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 15 1 0 20 19 2 0 21 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 27 19 1 0 28 5 1 0 28 4 1 0 28 1 1 0 29 18 1 0 29 11 1 0 29 8 1 0 30 12 1 0 30 11 2 0 31 22 1 0 31 21 2 0 32 3 1 0 32 2 1 0 33 18 2 0 34 1 1 0 35 1 1 0 36 2 1 0 37 2 1 0 38 3 1 0 39 3 1 0 40 4 1 0 41 4 1 0 42 6 1 0 43 7 1 0 44 9 1 0 45 10 1 0 46 11 1 0 47 13 1 0 48 14 1 0 49 16 1 0 50 20 1 0 51 21 1 0 52 23 1 0 53 24 1 0 54 25 1 0 55 26 1 0 M END > (1813) IR2_6GIN_B_501 > (1813) -886413.1437397008 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -4.9053 -2.1851 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -2.6733 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -3.8658 0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.6312 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.2459 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 0.3730 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 1.8024 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 2.2534 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 3.5954 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.5214 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 4.0886 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 2.7412 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 2.3382 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 2.2645 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -0.6584 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -0.6442 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -1.8361 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -1.9447 -0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -0.9305 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.2266 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 0.7375 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 0.9996 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.2829 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -0.6794 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -3.0544 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -3.0424 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -1.8673 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 -3.0402 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -1.6233 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -1.5329 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 0.2642 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 1.5361 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 3.9204 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 5.5735 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 4.8110 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 1.3406 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 3.0548 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 3.1120 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 0.3030 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.4454 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 1.2821 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 1.7548 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 0.4757 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -1.2479 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 -3.9828 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 -3.9369 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 6 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 19 1 0 24 23 2 0 25 17 1 0 26 25 2 0 27 26 1 0 27 15 1 0 27 4 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 16 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 24 1 0 45 25 1 0 46 26 1 0 M END > (1814) IR5_4IR5_A_2013 > (1814) -733636.4343722226 $$$$ RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.9521 1.2221 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 0.8767 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.3492 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 -1.3011 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -1.0778 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 0.2102 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.6194 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 1.7597 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -0.3892 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 -1.5678 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 2.2347 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 1.6217 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -2.2861 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -1.8867 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 -2.1169 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 1 1 0 12 2 1 0 13 4 1 0 14 5 1 0 15 10 1 0 M END > (1815) ISZ_1W6F_A_1276 > (1815) -295791.51920868806 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.3803 1.8749 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -0.4873 0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -0.7591 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -0.2762 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 0.6117 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 0.6479 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.5276 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 1.3957 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 0.9966 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.4066 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -1.2985 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -1.3225 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 0.8968 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -0.9287 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.0999 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 0.0664 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -1.4070 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 0.4586 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 1.5202 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 0.7109 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 2.5944 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 2.0800 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -2.3603 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -2.3047 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -0.2492 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 2 1 0 6 3 2 0 7 6 1 0 8 1 2 0 9 7 2 0 9 1 1 0 10 9 1 0 11 10 2 0 11 3 1 0 12 4 1 0 12 3 1 0 13 6 1 0 13 4 2 0 14 10 1 0 15 14 2 0 16 14 1 0 16 8 1 0 17 2 1 0 18 5 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 8 1 0 23 11 1 0 24 12 1 0 25 16 1 0 M END > (1816) ITE_4GHR_A_402 > (1816) -461867.67357152683 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 2.5611 -2.2567 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.9658 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 0.1103 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -0.1191 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 -1.4041 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -2.4813 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 1.5338 -0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5306 1.4001 -0.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 1.5190 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 1.7527 -2.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 0.9328 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 1.5172 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 1.0113 -1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -0.0589 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -0.6361 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -0.1613 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 -1.8008 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -1.5827 1.9850 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 -2.0738 0.8191 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 -2.9322 0.3212 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 1.4463 -3.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -3.8005 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -4.8691 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 1.7418 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.8552 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 2.3232 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 2.3546 2.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 1.7769 2.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 2.1066 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 2.6888 1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 0.3444 2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -3.0926 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -0.8019 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.7194 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -1.5839 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 2.2189 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 1.8086 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 2.3518 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 1.4624 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 -0.4446 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -0.6431 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 2.6236 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 1.6120 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 3.1909 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 0.1991 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -0.0384 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.2142 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 9 8 1 0 10 9 1 0 10 7 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 17 1 0 21 9 2 0 22 6 1 0 23 22 3 0 24 8 1 0 25 24 2 0 25 7 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 29 24 1 0 30 26 2 0 31 28 1 0 32 1 1 0 33 2 1 0 34 4 1 0 35 5 1 0 7 36 1 6 37 10 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 16 1 0 42 27 1 0 43 29 1 0 44 29 1 0 45 31 1 0 46 31 1 0 47 31 1 0 M END > (1817) IUL_5A8Z_A_1001 > (1817) -963023.7184015923 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -2.2677 1.3799 0.9743 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 1.7569 -2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -1.2170 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.0049 1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 1.9778 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -0.0481 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 2.4363 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 0.6784 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -1.5287 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 1.5447 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 0.8697 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 -3.4592 -0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.0481 -2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -0.1334 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -3.4802 0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -2.3947 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -2.4424 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -1.2237 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -2.8861 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.6539 -0.0545 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7898 0.4451 -1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5377 1.6085 -0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2192 1.3944 1.0227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0306 2.2635 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3228 1.3572 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 2.6933 -3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 1.0529 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 2.7039 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 2.3919 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 1.6121 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 -0.0648 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 0.2808 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 0.8386 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.6699 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 -0.0526 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 0.4638 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -4.3734 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -3.3949 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -3.4043 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 -1.3015 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.7159 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 2.5795 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 1.6284 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 1.8153 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 3.2607 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 8 5 1 0 11 8 1 0 11 1 1 0 14 6 1 0 14 3 2 0 14 1 1 0 16 15 1 0 16 3 1 0 17 16 2 0 17 12 1 0 18 17 1 0 18 9 1 0 18 6 2 0 19 12 2 0 19 9 1 0 20 9 1 0 20 4 1 0 21 20 1 0 21 13 1 0 22 21 1 0 22 10 1 0 23 22 1 0 23 4 1 0 24 23 1 0 24 7 1 0 25 2 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 5 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 10 1 0 34 11 1 0 35 11 1 0 36 13 1 0 37 15 1 0 38 15 1 0 39 19 1 0 20 40 1 6 21 41 1 6 22 42 1 6 23 43 1 1 44 24 1 0 45 24 1 0 M END > (1818) IVH_3PN1_A_319 > (1818) -953715.3194601019 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.2358 0.6342 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 1.9758 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 2.6581 0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 2.4494 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 1.7690 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 2.3053 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 0.3814 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -0.7885 0.0792 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -0.1130 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 0.0499 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -0.3376 -0.4501 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8108 -1.5588 -1.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -0.8506 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -2.0157 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -0.0092 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 3.4316 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -1.1321 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -0.8039 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 0.8104 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 0.4875 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -1.7859 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -2.3262 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.4993 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 7 2 0 9 1 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 2 0 15 13 1 0 16 4 1 0 17 9 1 0 18 10 1 0 19 10 1 0 11 20 1 6 21 12 1 0 22 12 1 0 23 12 1 0 M CHG 2 12 1 15 -1 M END > (1819) IWD_3T96_F_601 > (1819) -649485.894084923 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 4.9137 -1.5999 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.0329 0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 3.2141 0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -0.8018 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 -2.5980 -0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -2.9772 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -0.8701 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -0.1485 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 0.6610 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 0.7419 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 0.0074 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 1.5819 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 1.4289 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -0.2638 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -0.7183 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 0.2493 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 1.5649 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.0444 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -2.1855 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -2.5713 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 -1.0932 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -1.7699 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -1.9670 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -3.5860 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.4916 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -0.2108 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 0.0694 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 2.5317 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 1.7811 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 1.0591 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 1.2734 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 2.5036 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -0.9708 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 -0.0549 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 2.3227 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 7 4 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 4 1 0 12 10 1 0 13 9 1 0 13 2 1 0 14 2 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 18 3 2 0 18 2 1 0 19 15 1 0 19 6 2 0 19 5 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 5 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 16 1 0 35 17 1 0 M END > (1820) IWH_4UCS_A_1318 > (1820) -528244.6213295116 $$$$ RDKit 3D 50 55 0 0 0 0 0 0 0 0999 V2000 5.2109 -0.4603 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -1.6134 -0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -2.7109 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6336 -2.7632 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 -1.6041 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -0.3952 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2496 0.8480 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 1.9728 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 1.9246 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 0.7291 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 0.5557 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 1.4861 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 2.6741 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 0.9197 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 1.7606 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 1.3159 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.3771 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.8309 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.0132 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -0.4479 -0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -0.2012 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 0.3559 -2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 -0.7681 -1.0399 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4906 0.3473 -0.8452 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4307 -0.3522 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 1.3679 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 0.8259 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 -0.5660 1.1908 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3130 -1.3936 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8850 -1.1608 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -1.5032 1.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -3.6100 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -3.7054 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4107 -1.5963 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 0.8932 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 2.9253 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 2.8230 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 -0.4128 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 2.7712 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 1.9693 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -1.0389 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -1.8333 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 -1.4565 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9095 0.7225 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8590 -1.2775 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 0.3026 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 2.3252 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 1.2352 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 -1.0294 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 -2.4563 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 26 2 0 28 27 1 0 28 25 1 0 29 28 1 0 29 23 1 0 30 29 1 0 30 20 1 0 31 30 2 0 32 3 1 0 33 4 1 0 34 5 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 11 1 0 39 15 1 0 40 16 1 0 41 17 1 0 42 18 1 0 23 43 1 6 24 44 1 6 45 25 1 0 46 25 1 0 47 26 1 0 48 27 1 0 28 49 1 1 29 50 1 6 M END > (1821) IWR_3UA9_B_1 > (1821) -850294.0142574551 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.3889 0.6565 0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 -0.3983 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9604 0.2069 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 0.8207 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 0.0634 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 0.6015 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.5994 -0.0474 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 1.9091 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 2.4841 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 2.6672 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 2.1320 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -1.3562 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -2.4663 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 -1.1474 1.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 0.2673 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 1.1264 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 -0.9740 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 0.9647 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -0.5844 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 -0.9524 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 1.8525 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 3.6823 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 2.7391 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.0479 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 4 1 0 12 2 1 0 13 12 1 0 14 12 2 0 15 1 1 0 16 1 1 0 2 17 1 6 18 3 1 0 19 3 1 0 20 5 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 13 1 0 M END > (1822) IYR_1WQ3_A_501 > (1822) -582104.6432488357 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 4.3904 -0.6559 0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 0.3989 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9603 -0.2063 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.8203 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -0.0632 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -0.6014 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 0.5993 -0.0475 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -1.9090 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -2.4841 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -2.6669 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -2.1316 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 1.3558 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 2.4668 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 1.1455 1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -1.1265 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -0.2667 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 0.9754 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -0.9639 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 0.5850 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 0.9526 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -1.8524 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -3.6820 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -2.7386 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 3.0480 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 4 1 0 12 2 1 0 13 12 1 0 14 12 2 0 15 1 1 0 16 1 1 0 2 17 1 6 18 3 1 0 19 3 1 0 20 5 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 13 1 0 M END > (1823) IYR_2ZP1_A_501 > (1823) -582109.6055453806 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.3904 0.6558 0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -0.3986 -0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9606 0.2070 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 0.8207 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.0635 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 0.6014 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.5993 -0.0474 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 1.9091 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 2.4841 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 2.6672 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 2.1320 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -1.3563 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -2.4655 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -1.1482 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 0.2659 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 1.1274 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 -0.9747 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 0.9648 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -0.5841 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -0.9523 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 1.8526 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 3.6823 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 2.7391 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -3.0471 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 4 1 0 12 2 1 0 13 12 1 0 14 12 2 0 15 1 1 0 16 1 1 0 2 17 1 6 18 3 1 0 19 3 1 0 20 5 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 13 1 0 M END > (1824) IYR_3TNZ_B_302 > (1824) -582106.3206766038 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 0.9072 -3.5366 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -2.5515 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -3.5213 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -3.0181 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -2.4254 0.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -1.1227 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -0.6708 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 0.6497 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.3067 0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 0.9808 0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 1.5188 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 2.8281 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 3.1283 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 2.0040 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 1.8904 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 0.7168 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 2.9746 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 2.8735 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 1.7011 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 0.6073 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -0.6913 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -0.7820 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -1.6446 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -3.1646 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -4.3615 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -2.6960 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -1.5167 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -4.3344 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.2635 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -3.8446 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -3.0567 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -1.3877 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 1.0510 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 4.1423 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -0.1343 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 3.8957 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 3.7212 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 1.6475 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -0.6244 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -0.0245 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -1.7684 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 6 2 0 10 9 1 0 11 10 1 0 11 8 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 5 1 0 32 7 1 0 33 8 1 0 34 13 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 22 1 0 40 22 1 0 41 22 1 0 M END > (1825) IYZ_2C3I_B_1306 > (1825) -622259.3477079144 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -0.5849 1.7087 -1.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 1.4986 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 1.0342 -0.6709 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5011 1.6539 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 3.1775 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.1947 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -0.4172 -0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.2714 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -2.6537 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -3.5539 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 -0.8187 -0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -1.7151 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -3.0788 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -3.7113 0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -2.7650 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -1.5010 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -0.2133 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.9419 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -0.1320 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 1.0977 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 2.2512 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 2.1862 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 3.3178 0.8754 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 0.8762 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 0.7567 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 2.4556 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 1.3544 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 1.3021 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 3.5527 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 3.6030 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 3.5117 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 1.4949 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.1137 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2494 1.6436 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 -0.8192 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -2.9591 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -4.6072 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -3.0139 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 0.8818 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0255 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 1.1617 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 3.2106 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 4.1899 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 3.2578 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 8 2 0 12 11 1 0 13 12 1 0 13 10 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 12 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 18 1 0 23 22 1 0 24 1 1 0 25 2 1 0 26 2 1 0 3 27 1 6 28 4 1 0 29 5 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 9 1 0 37 10 1 0 38 15 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 23 1 0 M END > (1826) IZZ_3F2N_A_800 > (1826) -633866.6041297468 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 1.0492 -2.5366 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -3.5102 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -4.5602 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -2.7871 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -1.7268 0.0427 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7154 -2.2465 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -1.1955 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 0.1461 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 1.1092 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 2.3742 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 2.6719 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 1.7143 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 0.4450 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -0.5450 -0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1037 -1.0349 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 0.0550 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 0.6520 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 1.0345 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 0.8315 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 0.3035 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.0862 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 1.1097 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 1.6471 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 1.3712 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 0.3791 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 1.9583 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 3.2681 1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -1.9163 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -1.8877 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -3.0912 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 -4.0251 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -4.0789 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -5.1362 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -5.2469 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -3.4992 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -2.3116 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -1.2929 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -3.1627 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -2.4863 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -1.0990 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -1.5132 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 0.8908 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 3.6536 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 1.9554 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -1.8323 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -1.3760 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.2008 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 0.8178 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 1.4735 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 0.1776 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -0.5069 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 0.8314 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 1.9589 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 4.1115 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 14 5 1 0 14 15 1 6 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 24 1 0 27 10 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 4 1 0 5 37 1 1 38 6 1 0 39 6 1 0 40 7 1 0 41 7 1 0 42 9 1 0 43 11 1 0 44 12 1 0 45 15 1 0 46 15 1 0 47 15 1 0 48 17 1 0 49 18 1 0 50 20 1 0 51 21 1 0 52 22 1 0 53 23 1 0 54 27 1 0 M CHG 2 5 1 26 -1 M END > (1827) J0W_5FQS_A_1546 > (1827) -736620.1207587402 $$$$ RDKit 3D 67 72 0 0 0 0 0 0 0 0999 V2000 -0.1614 -3.0023 -4.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -2.4112 -3.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -1.7248 -3.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -1.0644 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -0.9729 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 -0.7963 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -0.5729 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -1.3821 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6804 -1.1462 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 -0.0966 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 0.1717 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 0.7159 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 0.4796 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -0.4376 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -0.4155 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -1.0592 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -1.7197 -3.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.2524 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 0.7916 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 1.5774 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 1.9439 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 2.7207 1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 1.5165 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.7299 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 0.3679 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 1.3944 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 1.8775 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 2.9350 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.5492 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 4.5664 0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 5.1967 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 3.0931 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 2.0329 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -0.8428 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -1.6344 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -2.6636 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -2.9433 2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -3.9789 3.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -4.3155 4.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -2.1665 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -1.1330 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -2.3523 -3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -2.1964 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5001 -1.7768 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8004 -0.4559 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 1.5263 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 1.1133 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 -1.0415 -3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -2.2411 -4.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 1.9106 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 2.9507 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 1.8198 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 0.4049 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 1.4075 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 3.3040 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 5.6896 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 4.4874 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 5.9470 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 3.5503 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 1.7026 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -1.4451 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -3.2736 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 -5.1608 4.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 -3.4882 4.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -4.6130 3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -2.3521 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -0.5493 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 3 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 13 7 1 0 14 4 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 3 1 0 18 14 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 1 0 23 21 2 0 24 23 1 0 25 24 2 0 25 19 1 0 25 15 1 0 26 18 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 1 0 32 29 1 0 33 32 2 0 33 26 1 0 34 18 1 0 35 34 2 0 36 35 1 0 37 36 2 0 38 37 1 0 39 38 1 0 40 37 1 0 41 40 2 0 41 34 1 0 42 2 1 0 43 8 1 0 44 9 1 0 45 11 1 0 46 12 1 0 47 13 1 0 48 16 1 0 49 17 1 0 50 20 1 0 51 22 1 0 52 23 1 0 53 24 1 0 54 27 1 0 55 28 1 0 56 31 1 0 57 31 1 0 58 31 1 0 59 32 1 0 60 33 1 0 61 35 1 0 62 36 1 0 63 39 1 0 64 39 1 0 65 39 1 0 66 40 1 0 67 41 1 0 M END > (1828) J20_5WQA_B_501 > (1828) -1107425.534376773 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 -0.1571 4.8221 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 3.8915 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 -0.8877 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 0.8868 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -1.2907 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 4.2920 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -1.3962 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 0.4637 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -1.7667 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -0.0303 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 2.7944 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -2.2666 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -0.1219 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 1.5081 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0975 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.9219 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 0.3074 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -1.0673 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.0581 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -1.9667 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -3.7163 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 1.0433 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -2.4189 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -0.3616 -0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 0.6806 -1.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 2.2416 -0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -1.6670 -1.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 3.0786 -0.5505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.2523 -1.9751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -1.6698 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 1.1436 -1.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -1.7899 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 1.4235 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -3.0719 1.3998 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 0.4318 1.9518 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 5.7845 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 3.9954 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -1.2760 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.9302 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 -1.3820 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 4.6982 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 0.5696 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 1.0900 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -0.9979 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -1.4454 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -0.9349 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -1.7254 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -3.0271 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.7460 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -4.2825 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -4.0678 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 -3.9089 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 0.3557 2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 1.9666 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 0.5882 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -3.3243 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 -2.6802 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 -2.0782 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 1.8165 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 1 2 0 8 4 1 0 8 3 2 0 9 7 2 0 9 3 1 0 10 7 1 0 10 4 2 0 11 2 2 0 12 5 2 0 13 5 1 0 14 11 1 0 19 17 1 0 20 18 1 0 21 12 1 0 23 16 1 0 23 7 1 0 24 13 2 0 25 15 1 0 25 14 2 0 26 15 2 0 27 24 1 0 27 12 1 0 28 26 1 0 28 11 1 0 28 6 1 0 29 18 1 0 29 17 1 0 29 15 1 0 30 20 1 0 30 19 1 0 30 16 1 0 31 14 1 0 31 13 1 0 32 16 2 0 33 22 1 0 33 8 1 0 34 9 1 0 35 10 1 0 36 1 1 0 37 2 1 0 38 3 1 0 39 4 1 0 40 5 1 0 41 6 1 0 42 17 1 0 43 17 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 21 1 0 51 21 1 0 52 21 1 0 53 22 1 0 54 22 1 0 55 22 1 0 56 23 1 0 57 23 1 0 58 27 1 0 59 31 1 0 M END > (1829) J2I_3Q32_B_2 > (1829) -1054330.1579992378 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -1.1946 -3.1527 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -1.8060 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -1.4512 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -0.0829 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 0.9859 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 2.1955 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 2.3264 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 1.2722 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 1.4171 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.4774 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -0.8511 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 0.1711 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 1.3140 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 1.4075 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 0.3951 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 0.0567 0.7201 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3141 0.8539 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -2.4270 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -3.7656 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -4.1240 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 -0.7457 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 -2.0002 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -0.9574 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 0.0559 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 1.5387 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 1.4313 -2.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 0.7281 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 2.2258 1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -3.4381 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.4066 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -1.0266 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 0.8615 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 3.0340 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 3.2727 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 0.5577 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 2.3263 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 -1.7253 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 2.1386 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 2.2868 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.5391 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -0.9898 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 0.6234 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 0.6037 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -4.5314 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -5.1681 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -2.8516 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -1.6603 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3676 0.3403 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 1.7107 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2073 0.7189 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 2.5805 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 12 1 0 17 16 1 0 18 3 2 0 19 18 1 0 20 19 2 0 20 1 1 0 21 15 2 0 21 11 1 0 21 2 1 0 22 18 1 0 23 22 1 0 24 23 1 0 24 8 2 0 24 4 1 0 25 10 2 0 26 10 1 0 27 16 1 0 28 17 1 0 29 1 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 9 1 0 36 9 1 0 37 11 1 0 38 13 1 0 39 14 1 0 40 15 1 0 16 41 1 1 42 17 1 0 43 17 1 0 44 19 1 0 45 20 1 0 46 22 1 0 47 22 1 0 48 27 1 0 49 27 1 0 50 27 1 0 51 28 1 0 M CHG 2 26 -1 27 1 M END > (1830) J6T_6QMR_A_301 > (1830) -782345.4852754927 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -0.3606 -2.1874 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -1.1633 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -1.3028 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 1.7793 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 1.2409 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -0.0064 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -0.6899 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 1.7064 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 2.1514 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -0.1428 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -0.2718 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 0.8502 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 2.1114 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 2.2417 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 1.1331 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 0.6974 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.5145 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -3.5573 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -3.3965 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -1.9979 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -0.7589 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -0.1377 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 1.1077 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 1.2103 1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 3.3305 0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.9105 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 0.6421 -2.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -0.2398 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 2.7464 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 1.7896 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 -0.4468 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -1.6568 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 2.5876 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 0.9785 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 -1.2520 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 2.9790 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 3.2150 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 1.2520 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 -0.2313 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 1.5433 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -2.6299 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -4.4954 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -4.1977 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -0.1014 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7624 0.4974 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -0.1224 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 1.5187 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 9 8 1 0 10 3 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 12 1 0 17 3 2 0 18 17 1 0 19 18 2 0 19 1 1 0 20 1 1 0 21 20 1 0 22 21 1 0 22 7 1 0 23 22 2 0 23 8 1 0 23 4 1 0 24 9 2 0 25 9 1 0 26 20 2 0 27 16 1 0 28 2 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 8 1 0 35 11 1 0 36 13 1 0 37 14 1 0 38 15 1 0 39 16 1 0 40 16 1 0 41 17 1 0 42 18 1 0 43 19 1 0 44 21 1 0 45 27 1 0 46 27 1 0 47 27 1 0 M CHG 2 25 -1 27 1 M END > (1831) J7B_6QMT_A_301 > (1831) -744451.3264880498 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 6.6158 0.6182 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -0.3800 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 -0.0526 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -1.1065 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -0.8934 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -2.3278 0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 1.1875 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 1.3929 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.3610 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.5541 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -0.5986 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -0.5791 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -1.7969 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -1.8222 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 -3.0239 -0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 -0.6439 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 0.5798 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 1.6980 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 0.6206 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 1.8843 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 2.9713 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 1.7593 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 0.1426 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 0.9827 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 1.4575 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -1.7128 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -2.2887 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 2.0045 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 2.3615 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -2.7126 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -2.9102 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -0.6606 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 2.4542 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.6628 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 3 1 0 8 7 2 0 9 8 1 0 9 5 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 1 0 19 17 2 0 19 12 1 0 20 19 1 0 21 20 2 0 22 20 1 0 22 10 2 0 23 1 1 0 24 1 1 0 25 1 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 13 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 22 1 0 M END > (1832) J8D_6M8D_A_501 > (1832) -670824.1259152498 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 2.5687 1.1021 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 0.5587 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 0.7205 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -0.8122 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -1.1159 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -2.0545 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -0.5792 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 1.8442 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.9833 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 2.9718 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -0.8194 -1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.0980 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -2.0076 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.9906 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 -1.5143 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 0.6713 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 0.7000 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 1.8248 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -1.7771 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 0.2762 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.6349 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -2.2865 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -2.4666 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 0.7120 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 1.7297 -0.4437 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 2.1747 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 1.4235 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7598 0.1798 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 0.0430 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -1.2526 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -1.2242 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -2.5939 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -1.1327 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -0.3085 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 1.8480 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 3.8776 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 3.8603 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 0.0411 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 -0.4746 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 2.5896 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 2.2062 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 2.5645 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -3.8588 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -3.3346 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -2.3643 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9907 -0.1798 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 1.8270 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -1.2741 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -2.6289 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -2.7042 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 9 8 2 0 10 9 1 0 13 5 1 0 14 6 1 0 15 11 1 0 15 7 1 0 15 6 1 0 16 7 1 0 17 16 2 0 17 8 1 0 18 16 1 0 18 10 2 0 19 11 1 0 20 5 2 0 20 1 1 0 21 5 1 0 21 4 2 0 22 19 1 0 22 14 1 0 22 13 1 0 23 13 2 0 24 20 1 0 24 12 1 0 25 2 1 0 25 3 1 0 26 1 1 0 27 3 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 11 1 0 40 12 1 0 41 12 1 0 42 12 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 17 1 0 47 18 1 0 48 19 1 0 49 19 1 0 50 21 1 0 M END > (1833) J8S_6M95_A_501 > (1833) -890730.2272781762 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 3.9035 0.5727 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 0.3131 -2.7482 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 3.3893 -0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 1.8063 1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 0.4777 1.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5689 4.1746 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -2.5039 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 1.9289 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -1.0049 -0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 0.9449 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -1.8623 -0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 1.1679 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.3860 0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 2.4137 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 3.1743 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 0.0955 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 0.1857 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -3.2251 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 -1.2512 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -1.9606 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -3.1334 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -2.1559 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -1.4628 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -2.0982 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.5204 -2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -0.2817 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 0.3565 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -0.2460 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 1.3775 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 1.2135 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 1.7380 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.1224 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -0.4297 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.0866 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.0575 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 4.1139 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 5.0898 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 0.0043 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 2.6471 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -3.3006 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -3.4990 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -3.9121 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -2.8440 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -1.2804 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -2.5729 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -4.1008 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -3.2993 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -3.0622 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.0057 -3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 1.3239 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 2.1930 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 1.8934 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 0.2035 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 1.0830 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 2.7833 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 1 1 0 8 4 1 0 10 8 1 0 11 9 1 0 12 10 2 0 14 12 1 0 14 3 2 0 15 8 2 0 15 6 1 0 15 3 1 0 16 12 1 0 17 16 1 0 17 9 2 0 18 11 1 0 19 16 2 0 19 11 1 0 20 19 1 0 20 13 1 0 21 13 1 0 22 13 1 0 22 7 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 2 1 0 27 26 1 0 28 27 2 0 28 23 1 0 28 5 1 0 29 17 1 0 30 29 1 0 31 30 1 0 31 29 1 0 32 1 1 0 33 1 1 0 34 1 1 0 5 35 1 1 36 6 1 0 37 6 1 0 38 10 1 0 39 14 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 20 1 0 44 20 1 0 45 21 1 0 46 21 1 0 47 21 1 0 48 24 1 0 49 25 1 0 50 27 1 0 51 29 1 0 52 30 1 0 53 30 1 0 54 31 1 0 55 31 1 0 M END > (1834) J99_4CTC_A_2402 > (1834) -888500.8211731118 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.1173 2.4555 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 0.7268 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -1.1088 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -0.0579 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 0.8869 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1171 -1.9141 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2454 -0.7434 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 -0.7217 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 0.4917 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 0.5187 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -0.6707 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.2759 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 2.0854 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 0.1030 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -0.8548 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -1.8850 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3920 -0.7585 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.7148 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 1.5499 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 3.7459 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 0.2127 -0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -1.3008 -0.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -0.1790 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -2.1956 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -1.8735 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 1.9503 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -2.8539 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 1.4123 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 1.4487 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 2.8291 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 1.1352 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -0.1375 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -0.6780 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -0.6606 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 -2.8089 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -1.6341 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 3.9614 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 4.4846 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -2.3202 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 8 7 1 0 8 6 2 0 9 8 1 0 10 9 2 0 11 10 1 0 13 2 1 0 13 1 2 0 14 4 1 0 15 14 1 0 16 11 2 0 16 6 1 0 17 7 3 0 18 12 1 0 18 11 1 0 19 12 2 0 19 1 1 0 20 1 1 0 21 5 1 0 21 3 1 0 21 2 1 0 22 4 1 0 22 3 2 0 23 12 1 0 23 2 2 0 24 15 1 0 25 3 1 0 26 5 1 0 27 6 1 0 28 9 1 0 29 10 1 0 30 13 1 0 31 14 1 0 32 14 1 0 33 15 1 0 34 15 1 0 35 16 1 0 36 18 1 0 37 20 1 0 38 20 1 0 39 24 1 0 M END > (1835) J9D_6M9H_A_901 > (1835) -676459.6030944511 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.5661 2.2239 0.5998 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.9971 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 0.0805 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 0.4117 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2233 0.1029 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 -1.1687 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -1.4920 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -2.7242 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.7157 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -0.5300 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -0.9375 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -0.0805 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -0.3609 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.4344 1.3106 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 0.3486 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 1.4106 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 1.7780 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 1.0218 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 -0.1735 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 1.4715 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8177 0.7017 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 0.3298 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -0.9481 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -1.9198 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 -2.7943 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 1.4578 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 1.9687 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 2.6366 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 1.2747 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 2 1 0 10 9 2 0 10 7 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 12 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 5 1 0 24 6 1 0 25 8 1 0 26 9 1 0 27 16 1 0 28 17 1 0 29 18 1 0 M END > (1836) JA3_4D44_E_1257 > (1836) -569463.5288828929 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 3.4477 0.2605 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.6270 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -1.9877 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -2.8318 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -4.1677 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -2.3129 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -0.9570 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -0.4242 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -0.1083 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 1.2905 -0.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 2.2333 0.1830 S 0 0 0 0 0 6 0 0 0 0 0 0 0.5519 3.4598 -0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 2.2856 1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 1.3359 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.7450 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 1.0039 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -0.1632 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -0.8308 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4909 -2.0185 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -0.5559 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.2018 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 0.8583 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.9555 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -0.3250 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -2.3971 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -4.3963 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -2.9876 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -0.0278 -3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -1.2190 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 0.3728 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 1.5554 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.6457 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 1.2970 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 -2.7781 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -1.8329 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 -2.3726 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -1.4446 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -0.0789 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 2 0 14 11 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 2 0 21 14 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 3 1 0 26 5 1 0 27 6 1 0 28 8 1 0 29 8 1 0 30 8 1 0 31 10 1 0 32 15 1 0 33 16 1 0 34 19 1 0 35 19 1 0 36 19 1 0 37 20 1 0 38 21 1 0 M END > (1837) JAF_4JMO_A_301 > (1837) -838585.6105775737 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 0.0064 -0.8952 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 2.0612 0.0201 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -3.1929 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 1.7857 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -2.0990 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -0.8023 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -3.2631 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 0.1218 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -1.9907 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -1.8065 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 -0.5040 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -2.0727 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 1.5205 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 0.2403 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -1.0908 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 -0.2082 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 2.2787 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 3.6970 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 3.4876 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 2.3046 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 0.7428 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 0.3998 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2863 -0.9428 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 -1.9057 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -1.5518 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 0.2758 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 1.1950 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 0.7868 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -0.5736 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -1.4955 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 1.4287 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -4.2526 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -3.0298 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 1.5171 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 1.2432 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 1.8369 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 2.2443 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 4.2566 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 4.2361 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 3.2578 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 4.3752 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 2.6667 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 1.6694 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6903 1.1774 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3261 -1.2292 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5569 -2.9515 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -2.2924 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 0.5972 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 2.2532 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 -0.9324 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 -2.5503 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9213 0.8539 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 2.3674 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 0.8539 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 1 1 0 7 5 1 0 7 3 2 0 8 1 1 0 9 6 2 0 9 3 1 0 10 5 1 0 11 10 2 0 11 8 1 0 12 9 1 0 13 8 1 0 14 11 1 0 15 12 1 0 16 14 1 0 17 13 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 13 1 0 21 16 2 0 21 2 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 16 1 0 26 15 2 0 27 26 1 0 28 27 2 0 28 4 1 0 29 28 1 0 30 15 1 0 30 29 2 0 31 4 1 0 32 7 1 0 33 12 1 0 34 13 1 0 35 14 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 22 1 0 45 23 1 0 46 24 1 0 47 25 1 0 48 26 1 0 49 27 1 0 50 29 1 0 51 30 1 0 52 31 1 0 53 31 1 0 54 31 1 0 M END > (1838) JBI_3TTJ_A_465 > (1838) -875289.0315560978 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 4.5355 1.8145 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 0.8720 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 -0.2386 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 -0.4035 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 -1.1232 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 -1.7653 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.8745 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 1.8926 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 1.6350 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -0.4399 0.0665 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 0.4103 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -0.1250 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.4001 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -2.4415 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.5561 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 1.8369 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 2.1859 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 1.2920 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 -0.0037 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 -0.3774 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.5638 -0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8526 -0.9049 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 -1.6141 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -0.9901 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 0.4622 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -1.5197 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -0.7618 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3747 -1.8472 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -2.5939 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 2.7914 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 2.3094 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -2.8241 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -3.2577 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -2.0405 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 2.5335 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 3.1772 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 1.6003 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 4 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 1 0 11 9 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 12 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 21 13 2 0 22 19 1 0 23 22 3 0 24 3 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 8 1 0 31 9 1 0 32 14 1 0 33 14 1 0 34 14 1 0 35 16 1 0 36 17 1 0 37 18 1 0 M END > (1839) JBW_4CQ8_A_4000 > (1839) -846746.9669157773 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -0.3572 -1.6727 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -0.2646 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.4548 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.3276 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -3.0665 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -3.5316 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 0.6293 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3445 2.4878 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 1.7856 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 2.2365 0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 1.4450 0.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 0.4585 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -0.6095 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -1.5855 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -2.5993 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -2.6581 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.9577 0.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -1.1690 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 0.6324 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 1.3917 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 2.1520 -0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 3.0760 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 0.4904 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -0.6529 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 2.1378 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -1.0218 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -3.4497 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -4.3916 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 0.0039 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 3.0371 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0919 1.9246 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 3.0783 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 -1.5298 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -3.3413 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.5721 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -1.8400 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 0.6894 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 3.5596 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 2.5787 -2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.8320 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9026 0.4490 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 0.1079 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 6 5 2 0 9 8 1 0 9 7 2 0 10 9 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 6 1 0 16 1 2 0 17 5 1 0 17 1 1 0 18 17 1 0 18 2 1 0 19 3 2 0 19 2 1 0 20 3 1 0 21 20 1 0 22 21 1 0 23 20 2 0 23 4 1 0 24 13 2 0 24 1 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 10 1 0 33 14 1 0 34 15 1 0 35 18 1 0 36 18 1 0 37 19 1 0 38 22 1 0 39 22 1 0 40 22 1 0 41 23 1 0 42 24 1 0 M END > (1840) JCH_6QQT_B_301 > (1840) -646203.1911495498 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 3.3479 0.8708 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 -0.8667 -0.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -1.2650 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 2.1234 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 0.5748 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -2.7963 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 -1.7030 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -0.4713 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.2037 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 1.0920 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 1.3478 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.1444 0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -0.0923 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -0.1545 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 0.4208 -1.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -1.0359 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 1.8578 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 1.8899 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 -1.4167 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 -2.2642 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 3.1275 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 0.3515 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -3.6682 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -2.9351 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -2.6801 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 -0.9884 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 0.6781 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.3892 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 2.6597 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 7 6 1 0 8 7 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 3 2 0 14 1 1 0 15 2 1 0 15 1 2 0 16 13 2 0 17 5 2 0 17 4 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 6 1 0 26 9 1 0 27 11 1 0 28 11 1 0 29 17 1 0 M END > (1841) JCQ_6QRE_A_301 > (1841) -502142.3118650057 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -3.8525 2.1336 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 1.4436 -1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 0.3399 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 0.1994 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.5899 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 2.2181 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 0.8521 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 0.0277 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -4.2372 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -3.4078 -1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -2.2406 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -1.8048 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.5858 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -0.1057 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 0.6054 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -0.1106 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 0.7411 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 2.5332 -1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 -1.3063 0.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -0.2350 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 1.9767 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 2.7664 -0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -1.4534 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 2.8223 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 1.5217 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 -0.6294 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 1.1404 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 2.9070 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 0.4451 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -1.0397 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -3.7214 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -5.0828 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -4.5990 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -2.3870 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 0.6119 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.9513 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 2.4720 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -1.8056 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 7 6 2 0 8 5 2 0 8 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 4 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 3 2 0 17 1 1 0 18 2 1 0 18 1 2 0 19 16 2 0 20 5 1 0 20 4 1 0 21 5 1 0 22 21 2 0 22 6 1 0 23 20 2 0 23 11 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 9 1 0 34 12 1 0 35 14 1 0 36 14 1 0 37 21 1 0 38 23 1 0 M END > (1842) JDE_6QQQ_A_301 > (1842) -657305.2708330203 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.3180 -2.5072 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 0.7751 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 2.0896 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 1.0565 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -2.3319 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -3.1506 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 1.5962 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 1.1643 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 1.9416 0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.3611 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.1819 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 0.0091 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -0.7381 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -1.9503 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -2.8292 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -1.2846 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -0.4018 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -1.2126 0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.1063 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 1.2973 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 2.3707 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 1.8538 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 2.4897 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 0.6525 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -2.4630 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -4.0985 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 2.2448 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 0.8451 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 2.8711 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.8300 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -2.1906 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -3.7561 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.5346 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -0.4935 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 0.4755 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 1.0774 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 2.9899 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 2.0676 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 6 5 2 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 11 1 0 14 13 1 0 15 14 2 0 15 1 1 0 16 1 2 0 17 16 1 0 17 13 2 0 18 16 1 0 18 5 1 0 19 18 1 0 19 2 1 0 20 3 2 0 20 2 1 0 21 3 1 0 22 21 2 0 22 4 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 7 1 0 29 9 1 0 30 12 1 0 31 14 1 0 32 15 1 0 33 17 1 0 34 19 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 22 1 0 M END > (1843) JDQ_6QQW_A_301 > (1843) -574294.2063173428 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 0.7902 2.8095 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 1.4174 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -1.4469 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -3.3409 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -3.5561 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -2.5879 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 3.0195 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -1.4645 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.4665 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 0.7545 0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 1.5902 0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 0.9114 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -0.4219 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -1.5031 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -2.4385 -1.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 1.5033 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 3.4218 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 2.7269 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 0.7996 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 0.9552 -0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -0.3515 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -1.3413 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -2.2599 1.8777 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 1.9229 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 3.3138 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -4.0624 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -4.4452 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -2.7123 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 3.9274 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -2.3805 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 -1.4483 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 1.0866 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 4.4217 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -0.1984 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 -0.4319 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -0.4689 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -0.4706 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 1.7570 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 6 3 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 9 2 0 14 13 1 0 15 14 3 0 16 12 1 0 16 1 2 0 17 1 1 0 18 17 2 0 18 7 1 0 18 2 1 0 19 16 1 0 19 2 2 0 20 2 1 0 21 20 1 0 21 3 1 0 22 3 1 0 23 22 2 0 23 4 1 0 24 20 1 0 24 7 2 0 25 1 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 10 1 0 33 17 1 0 34 19 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 24 1 0 M END > (1844) JEB_6QQZ_B_301 > (1844) -642295.6359077279 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 4.0069 2.0217 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -1.3497 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 -2.2111 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -2.3048 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -3.0573 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -1.6295 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -0.6760 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 -2.9005 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 3.1210 0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.0640 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 4.0666 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 3.7908 -0.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 2.5847 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 1.9311 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 0.6446 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 0.0456 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 0.7147 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 2.6083 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 -0.2030 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -1.2124 0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -2.4762 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -2.5100 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -2.9162 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -1.8850 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -0.5113 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 0.6729 -0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 0.4271 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -3.1286 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 2.0651 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.8694 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -0.1058 1.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 2.5518 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -2.2730 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -1.8982 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.1362 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -1.9898 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -3.8967 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -3.2500 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -1.3232 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -2.5361 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -0.8666 -2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.3427 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -3.0436 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 2.2203 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 3.8301 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 4.9634 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 0.1178 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 3.6094 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -0.0300 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -2.3530 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -0.2535 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -0.8322 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 0.1324 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 1.3688 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -3.4661 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 1 2 0 18 14 2 0 18 1 1 0 19 17 1 0 19 2 2 0 20 16 1 0 20 3 1 0 20 2 1 0 21 8 1 0 21 4 2 0 21 3 1 0 22 4 1 0 23 22 2 0 23 5 1 0 24 7 1 0 24 6 1 0 24 5 1 0 25 6 1 0 26 25 1 0 27 26 1 0 27 7 1 0 28 23 1 0 28 8 2 0 29 13 1 0 29 10 2 0 30 29 1 0 31 30 3 0 32 1 1 0 33 2 1 0 34 3 1 0 35 3 1 0 36 4 1 0 37 5 1 0 38 5 1 0 39 6 1 0 40 6 1 0 41 7 1 0 42 7 1 0 43 8 1 0 44 9 1 0 45 9 1 0 46 11 1 0 47 15 1 0 48 18 1 0 49 19 1 0 50 22 1 0 51 25 1 0 52 25 1 0 53 27 1 0 54 27 1 0 55 28 1 0 M END > (1845) JEE_6QR9_A_301 > (1845) -836868.9625857521 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 2.3778 0.8556 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -0.0947 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 1.2341 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 1.4495 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 2.2481 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 2.7134 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 1.6498 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.9414 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 0.9655 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -0.3049 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -0.6065 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 -1.8911 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.2884 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -2.1370 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.0535 -1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -1.8537 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.1264 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 0.3839 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.0214 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.2496 1.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 -0.4145 0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.5322 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 3.0790 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 3.5485 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 2.9264 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 1.1935 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -1.0811 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 -3.3534 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.7616 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -2.4709 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -2.1410 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -0.7997 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.1727 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 1.6698 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -1.1018 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 14 2 0 18 11 2 0 18 7 1 0 19 1 1 0 20 19 2 0 21 20 1 0 21 2 1 0 22 2 1 0 23 6 1 0 24 6 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 13 1 0 29 13 1 0 30 16 1 0 31 16 1 0 32 16 1 0 33 18 1 0 34 19 1 0 35 21 1 0 M END > (1846) JET_6QRG_A_301 > (1846) -645228.7670281874 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 2.0881 -0.0654 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 0.4047 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 1.0989 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -1.8874 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -0.7243 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -0.1068 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 -0.7378 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 0.2022 -0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 1.3988 -0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 1.2359 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 0.1608 1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -0.3060 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.9898 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 -0.7543 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 1.3310 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 0.5867 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 1.8239 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -1.7586 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 0.0951 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 2.0542 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 0.2619 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -1.3745 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -1.8902 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -1.4783 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 2.2372 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 10 6 1 0 11 5 1 0 12 11 1 0 12 1 1 0 13 1 2 0 14 13 1 0 14 2 2 0 15 3 2 0 15 2 1 0 16 2 1 0 17 3 1 0 18 7 1 0 19 8 1 0 20 10 1 0 21 12 1 0 22 12 1 0 23 13 1 0 24 14 1 0 25 15 1 0 M END > (1847) JF5_6QRF_B_301 > (1847) -430230.3207332008 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.2815 0.5270 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -0.3675 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 0.4539 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 0.4440 0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 -0.1327 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.4650 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -1.7856 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -0.6493 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -0.6198 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -1.8449 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -1.8971 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -0.6995 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 1.5350 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 0.9917 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 0.5812 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.8282 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 2.9723 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -1.0570 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 -0.0926 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 1.4261 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -2.1958 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -2.7489 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -2.8440 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 2.5173 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 1.6217 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 1.5289 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 2 1 0 12 1 1 0 13 1 1 0 14 13 1 0 14 2 2 0 15 9 1 0 15 1 2 0 16 3 1 0 17 16 3 0 18 2 1 0 19 4 1 0 20 4 1 0 21 6 1 0 22 10 1 0 23 11 1 0 24 13 1 0 25 14 1 0 26 15 1 0 M END > (1848) JF8_6QQU_B_301 > (1848) -462453.0981538422 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 0.7119 -2.8272 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.3877 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 1.4901 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 3.5488 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 2.6220 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -2.9582 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 1.3626 -0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 0.3944 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 -0.7993 0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.6145 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -0.9488 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 0.3532 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 1.4071 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 2.3152 -1.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -1.5211 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -3.4165 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -2.6972 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -0.7938 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -0.8941 -0.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 0.4288 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 1.3516 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 2.3404 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 3.4163 1.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -1.8435 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -3.3509 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 4.4355 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 2.7729 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -3.8580 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 2.2735 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.3703 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -1.1268 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -4.4173 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 0.2055 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 0.5496 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 0.5489 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 0.4861 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 2.2679 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -1.6529 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 5 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 12 1 0 14 13 3 0 15 11 1 0 15 1 2 0 16 1 1 0 17 16 2 0 17 6 1 0 17 2 1 0 18 15 1 0 18 2 2 0 19 2 1 0 20 19 1 0 20 3 1 0 21 3 2 0 22 21 1 0 23 22 2 0 23 4 1 0 24 19 1 0 24 6 2 0 25 1 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 7 1 0 31 9 1 0 32 16 1 0 33 18 1 0 34 20 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 24 1 0 M END > (1849) JFB_6QR0_B_301 > (1849) -642296.8334189967 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 0.1174 -2.7382 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.1842 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 1.4866 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.9745 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 2.6183 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -3.4537 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 1.6182 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.1076 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 1.7880 0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 1.1469 0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 0.0276 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -0.0442 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -0.9323 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.9321 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -2.8308 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -1.7295 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -0.8364 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 -1.8468 0.7427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -0.9535 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 0.4386 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 2.2740 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 2.0206 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 2.8439 -1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -2.8750 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 1.6862 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 0.7591 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 1.6274 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 2.7233 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 3.3809 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -4.2869 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8768 0.9180 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 2.2290 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 2.6904 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 -0.8253 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -1.9810 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -3.5935 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -0.0685 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.5529 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.5224 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -0.1742 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 3.0906 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -3.1247 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 6 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 2 0 13 11 1 0 14 13 2 0 15 14 1 0 15 1 2 0 16 1 1 0 17 16 2 0 17 13 1 0 18 16 1 0 19 18 1 0 19 2 1 0 20 3 2 0 20 2 1 0 21 3 1 0 22 21 2 0 22 4 1 0 23 22 1 0 23 5 1 0 24 18 1 0 24 6 2 0 25 3 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 9 1 0 34 12 1 0 35 14 1 0 36 15 1 0 37 17 1 0 38 19 1 0 39 19 1 0 40 20 1 0 41 21 1 0 42 24 1 0 M END > (1850) JFE_6QRC_A_301 > (1850) -646207.3969182619 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -1.3172 -0.2799 -0.8915 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6508 -1.0381 -0.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4287 -2.4082 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -0.7147 0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5530 -1.3302 0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 0.8158 0.7414 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3307 1.3177 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 1.4460 0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0492 2.9639 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 1.0963 -0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -0.8226 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -0.5277 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -1.2689 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -1.0441 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.0711 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 0.6739 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 0.4513 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.1686 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 1.0216 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 -0.4945 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.4065 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -0.6707 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -2.8712 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 -1.1358 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 -0.7447 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 1.0525 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 1.5027 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 1.0376 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 3.2627 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 3.3627 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 3.3720 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -2.0177 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -1.6080 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 1.4266 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 1.0485 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 1 1 0 11 1 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 18 2 0 20 18 1 0 1 21 1 6 2 22 1 6 23 3 1 0 4 24 1 1 25 5 1 0 6 26 1 1 27 7 1 0 8 28 1 1 29 9 1 0 30 9 1 0 31 9 1 0 32 13 1 0 33 14 1 0 34 16 1 0 35 17 1 0 M CHG 2 18 1 20 -1 M END > (1851) JFZ_2WVU_C_2001 > (1851) -657779.3085133105 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -3.3384 -0.3555 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -0.6412 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -0.5807 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -0.1961 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 0.1081 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.0090 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 -1.0224 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -1.3666 1.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -1.6486 1.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.4648 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -1.0667 -0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -1.6359 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -2.4809 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -1.1500 -1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -1.9952 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -0.9154 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 0.3352 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 1.1361 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 2.4884 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 2.3305 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 2.4820 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 2.3507 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 2.0705 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 1.8971 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 2.0219 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -0.8263 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.1322 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 0.4146 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 0.2331 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -3.4911 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -2.5158 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.6169 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -2.8370 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -0.6283 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -1.3443 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 0.9757 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 0.0561 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 0.5742 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.3134 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 3.0326 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 3.0726 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 2.7124 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 2.4723 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 1.9891 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.6551 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 1.8807 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 10 1 0 13 12 1 0 14 12 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 13 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 21 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 25 1 0 M END > (1852) JG1_3PPM_A_600 > (1852) -684116.3831893762 $$$$ RDKit 3D 45 45 0 0 0 0 0 0 0 0999 V2000 2.7726 0.1628 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 1.0791 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 0.2949 1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 1.5634 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -1.1829 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.6805 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -0.9060 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -3.0815 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -3.0756 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -2.1806 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -1.5304 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -1.6511 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.5498 1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 0.8762 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 1.2212 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5701 1.0123 -0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 2.3449 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 3.0271 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 3.2393 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 1.8043 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.3397 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 1.4969 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.7959 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -1.5650 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -0.3741 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -0.1576 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -3.5808 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -3.6449 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -4.1012 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 -2.7324 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -2.0559 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -1.4019 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -0.9625 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -2.6602 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -0.5866 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.8003 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 1.5910 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 0.9588 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.9050 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 2.3371 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 3.3993 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 3.8680 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 3.9478 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 3.7947 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 2.6567 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 1 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 7 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 15 39 1 1 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 M END > (1853) JH3_5V13_A_301 > (1853) -534360.4975875423 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -4.0156 -0.3802 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 0.8380 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 1.0966 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 0.1128 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 0.4382 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -0.3578 -0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6816 -1.8492 -0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9030 -2.2083 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -2.9668 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -3.4395 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -2.2552 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7318 -1.1346 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -1.3580 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.0457 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 0.7520 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 1.0839 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 0.7082 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 1.0088 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 0.0032 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.3192 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 2.4387 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 3.5125 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 3.8074 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -0.6568 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 1.6117 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -0.1825 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -2.4193 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.3087 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -2.8260 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -2.2908 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -3.7918 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -3.6835 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -4.3174 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -2.5574 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 -2.3035 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 1.0556 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 1.6380 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 1.4994 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -0.2770 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -0.8597 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 2.6057 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 2.4469 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 4.6538 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 4.0793 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 2.9586 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 0.1066 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 7 1 0 12 11 1 0 12 4 1 0 13 12 2 0 13 1 1 0 14 6 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 3 1 0 22 21 1 0 23 22 1 0 24 1 1 0 25 2 1 0 6 26 1 6 7 27 1 6 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 11 34 1 6 35 13 1 0 36 15 1 0 37 16 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 23 1 0 44 23 1 0 45 23 1 0 46 24 1 0 M END > (1854) JJ3_2JJ3_B_1501 > (1854) -675833.0675040274 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 2.9899 2.6601 0.8948 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 1.7373 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 1.3239 2.0368 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 2.3793 0.3561 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 0.5936 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 0.0383 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -1.0282 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -1.5430 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 0.0960 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.9802 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -1.4488 -0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -1.4800 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -1.3010 -2.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.8487 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -2.2015 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -1.9618 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -2.3640 1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -2.5603 2.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -2.5101 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -1.6238 -0.4963 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4999 -1.7769 -1.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -0.2158 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 0.0335 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 1.2303 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 2.2691 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 3.5552 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 4.6050 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 2.1438 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 0.8775 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 0.4410 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -1.4653 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -2.3717 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 0.5458 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -3.1323 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.3031 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -1.4503 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -1.5835 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -3.3068 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -2.7627 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -2.3267 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 -1.7595 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 -0.7746 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 3.0143 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 0.7425 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 5 1 0 10 9 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 11 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 2 0 19 17 1 0 20 16 1 0 21 20 1 0 21 12 1 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 3 0 28 25 1 0 29 28 2 0 29 22 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 19 1 0 38 19 1 0 39 19 1 0 20 40 1 6 41 21 1 0 42 23 1 0 43 28 1 0 44 29 1 0 M END > (1855) JJS_5A0A_E_1244 > (1855) -904338.5341846847 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -1.9570 -2.7597 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -1.7104 -0.3749 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.8987 -1.1901 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -2.4836 -1.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -0.3611 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 -0.6059 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 0.3364 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 0.0743 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0319 -0.1336 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 1.5395 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 1.7664 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 0.8252 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 1.1915 1.1442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7541 1.7085 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 1.2513 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 1.7538 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.6849 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 3.4882 -1.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 0.0899 1.7219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -0.4343 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -1.4341 1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 0.2803 0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -0.2993 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 0.3114 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -1.4859 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -2.0623 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 -1.4591 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -0.2742 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 0.4243 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 1.6394 -0.4296 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 0.6423 1.4721 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -0.2455 -0.2311 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -2.4999 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -3.7805 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 -2.6255 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 -1.5310 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9875 2.2836 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 2.7006 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 2.0031 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 0.9324 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 2.5292 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 2.1568 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.3983 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 1.2245 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.9313 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -2.9859 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.9038 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 2 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 3 0 10 7 2 0 11 10 1 0 12 11 2 0 12 5 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 3 0 19 13 1 0 20 19 1 0 21 20 2 0 22 20 1 0 22 15 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 24 1 0 29 28 1 0 30 29 1 0 31 29 1 0 32 29 1 0 33 1 1 0 34 1 1 0 35 1 1 0 36 6 1 0 37 10 1 0 38 11 1 0 13 39 1 1 40 16 1 0 41 16 1 0 42 16 1 0 43 19 1 0 44 24 1 0 45 25 1 0 46 26 1 0 47 27 1 0 M END > (1856) JJV_5A0C_B_1001 > (1856) -1225396.4935187504 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.1414 -1.6316 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -0.4809 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -1.5546 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 0.8623 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 1.9774 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 0.4565 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 0.3146 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -0.9398 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -1.1279 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -0.0731 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 1.1707 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 -1.3141 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 0.7687 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -0.6090 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -0.2974 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 1.7093 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 3.1175 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 1.3677 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -0.2783 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0924 0.9657 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -2.8387 -0.0906 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -0.2326 -0.0261 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 -0.7459 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -2.4484 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.8324 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 -1.7538 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -2.1084 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 1.9866 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.9547 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -2.2672 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9443 -1.4658 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 2.5201 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 2.3464 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 0.8393 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -1.6806 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6947 0.0098 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 -0.8923 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 13 5 1 0 13 4 2 0 13 2 1 0 14 6 2 0 14 2 1 0 15 4 1 0 15 3 2 0 16 6 1 0 16 5 1 0 17 5 2 0 18 11 2 0 18 7 1 0 19 12 1 0 19 10 1 0 20 19 1 0 21 1 1 0 22 15 1 0 23 19 1 0 24 3 1 0 25 4 1 0 26 8 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 12 1 0 32 16 1 0 33 18 1 0 34 20 1 0 35 23 1 0 36 23 1 0 37 23 1 0 M END > (1857) JKN_6QXU_A_1402 > (1857) -700730.849061158 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 2.0742 -0.0750 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 0.5155 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -1.3511 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -1.5075 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 2.9680 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 1.0646 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 1.7304 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 3.0974 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 3.3203 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 3.8573 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 0.5041 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 0.0030 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 0.7186 0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 1.0446 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 2.3213 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -0.3826 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 0.8954 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 1.6672 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 -0.6506 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 -1.8329 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 -1.8550 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.6849 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 -3.1397 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -3.7644 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -3.0582 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -2.5242 -0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -2.7105 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -3.8782 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 -0.5861 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -0.1046 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 1.9484 0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 3.2456 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0785 1.4244 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -2.2025 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 3.1585 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 4.3144 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.9260 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -0.8867 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 2.0124 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3981 -0.6383 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 -2.7390 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -0.6859 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 -3.8573 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -2.9588 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -3.7574 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 -4.8006 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -4.7046 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -3.9456 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -3.9415 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 0.9803 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9927 -0.3697 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -0.5829 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 3.9100 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 3.5112 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 3.3529 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 8 7 2 0 9 8 1 0 10 8 1 0 10 5 2 0 11 2 2 0 12 6 1 0 12 1 1 0 13 7 1 0 13 6 2 0 14 1 1 0 15 9 2 0 15 6 1 0 16 4 2 0 17 16 1 0 17 14 2 0 18 11 1 0 18 7 1 0 18 5 1 0 19 2 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 11 1 0 23 21 1 0 24 23 1 0 25 24 1 0 26 25 3 0 27 4 1 0 28 27 1 0 29 16 1 0 30 29 1 0 31 17 1 0 32 31 1 0 33 2 1 0 34 3 1 0 35 5 1 0 36 9 1 0 37 10 1 0 38 12 1 0 39 14 1 0 40 19 1 0 41 20 1 0 42 22 1 0 43 23 1 0 44 23 1 0 45 24 1 0 46 24 1 0 47 28 1 0 48 28 1 0 49 28 1 0 50 30 1 0 51 30 1 0 52 30 1 0 53 32 1 0 54 32 1 0 55 32 1 0 M END > (1858) JL2_6QY9_A_401 > (1858) -896584.3352835556 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 0.6008 1.5506 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -2.0501 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 2.3199 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 1.3146 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 -0.3191 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.4973 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -1.7816 0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -1.1814 -0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 0.1176 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 0.4674 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 1.8117 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 0.7713 -1.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -0.5076 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -1.4504 -0.8456 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6749 -2.4168 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.5042 0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0550 -1.1611 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 0.5915 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3541 1.8668 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 1.6471 2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.6103 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 1.3728 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -3.0851 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 3.3723 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -2.5336 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 2.3258 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -0.3463 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -0.9403 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -2.0046 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -2.0134 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -0.0646 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 -1.9517 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 0.2227 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.6541 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 2.2180 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 0.8001 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 4 1 1 0 6 5 2 0 7 6 1 0 7 2 1 0 8 2 2 0 9 8 1 0 9 4 1 0 10 9 2 0 10 6 1 0 11 10 1 0 11 3 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 12 1 0 19 18 1 0 20 19 1 0 21 1 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 7 1 0 26 11 1 0 27 13 1 0 28 13 1 0 14 29 1 6 30 15 1 0 16 31 1 6 32 17 1 0 18 33 1 1 34 19 1 0 35 19 1 0 36 20 1 0 M END > (1859) JMQ_3EPW_B_1003 > (1859) -619666.4180834484 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.8226 1.4269 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -0.7847 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 0.4120 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.4130 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 0.4222 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 0.0009 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 0.8077 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 1.5921 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 1.6049 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 1.5596 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 -0.7741 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.7443 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -1.9286 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -1.7517 0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.2947 0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -0.7264 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 -1.2857 0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 2.2599 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -1.6815 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 0.3002 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 1.6045 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 2.5024 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 2.5164 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 2.4902 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -2.6747 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 -1.9268 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -2.7215 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 3 1 0 6 4 1 0 7 6 1 0 8 3 1 0 9 8 2 0 9 4 1 0 10 5 1 0 10 1 2 0 11 4 2 0 11 2 1 0 13 12 1 0 14 11 1 0 15 12 2 0 15 1 1 0 16 12 1 0 16 5 2 0 17 14 1 0 17 6 2 0 18 1 1 0 19 2 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 13 1 0 26 13 1 0 27 14 1 0 M END > (1860) JMZ_3NUN_A_361 > (1860) -473300.74398376903 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -0.5004 1.1753 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 0.7912 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 1.7918 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 1.5132 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 0.2241 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -0.7708 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 0.1666 0.7402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -0.4970 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 0.3712 0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4652 1.0912 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8852 0.5331 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7921 -0.9486 -0.7027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8009 -1.6649 0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6133 -2.2641 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -2.6878 0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 2.3400 0.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.8473 1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 -1.5892 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 1.2030 -1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 2.4712 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -0.0801 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -1.2574 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -1.5407 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -0.6573 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2678 0.5141 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 0.8034 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 2.7885 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 2.2944 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 -1.7675 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -0.7838 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -1.2909 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 1.0038 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 0.8741 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 0.6297 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -0.9989 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 -2.4704 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -1.5152 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -3.0957 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -3.2554 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 -1.0249 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 2.1431 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 2.7817 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 -1.9420 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3624 -2.4537 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 -0.8808 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9106 1.2047 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 1.7104 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 1 1 0 8 6 2 0 8 2 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 1 2 0 17 13 1 0 17 9 1 0 18 12 1 0 19 11 1 0 20 10 1 0 21 5 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 21 1 0 26 25 2 0 27 3 1 0 28 4 1 0 29 6 1 0 30 7 1 0 31 8 1 0 9 32 1 1 10 33 1 6 11 34 1 1 12 35 1 6 13 36 1 1 37 14 1 0 38 14 1 0 39 15 1 0 40 18 1 0 41 19 1 0 42 20 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 25 1 0 47 26 1 0 M END > (1861) JNB_6R0I_A_901 > (1861) -780397.0621968433 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 1.7939 1.1467 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -0.9494 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.5055 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 1.5265 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -0.6482 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -1.2004 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 -0.3973 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 0.9672 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.7250 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 0.9669 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.5973 0.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 0.0975 1.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7190 -0.1161 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -0.7991 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -0.4244 0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 1.9999 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -0.8448 -1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -2.5231 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -1.5579 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 2.5907 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -2.2659 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 -0.8397 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 1.5932 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.1640 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 1.5240 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -0.5686 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.6169 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -1.7768 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -0.9510 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 2 0 9 5 2 0 9 4 1 0 10 1 1 0 11 2 1 0 12 11 1 0 12 1 1 0 13 10 1 0 14 13 1 0 14 12 1 0 15 13 2 0 16 1 2 0 17 2 2 0 18 3 1 0 19 3 1 0 20 4 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 11 1 0 12 27 1 1 28 14 1 0 29 14 1 0 M END > (1862) JOT_6R12_B_202 > (1862) -502192.10705544124 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5177 1.1713 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 2.1508 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -2.3455 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -1.2715 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -0.1058 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 0.7140 0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -0.8871 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 1.4633 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 0.2741 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 0.4655 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 0.8945 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.0464 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -1.8340 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.4312 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 0.3991 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 3.1168 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 1.9389 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -0.3561 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 2.4132 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -2.1935 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 5 1 1 0 7 4 1 0 8 1 2 0 10 8 1 0 10 7 2 0 11 10 1 0 12 11 2 0 13 7 1 0 14 13 2 0 14 12 1 0 15 12 1 0 15 9 1 0 15 6 2 0 16 2 1 0 17 2 1 0 18 5 1 0 19 8 1 0 20 14 1 0 M CHG 2 8 1 9 -1 M END > (1863) JP2_3PX8_X_1 > (1863) -482994.25259741006 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.2095 0.0503 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.5000 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -1.6200 0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -2.0070 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -2.9184 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 -1.0855 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -0.0879 0.9049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3432 1.2950 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 1.8170 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 2.9943 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 0.8292 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.1730 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 0.5706 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 1.2692 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.6783 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 -0.6161 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -1.3193 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 -0.7296 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -2.0375 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -1.6711 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 -0.5809 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.1766 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 1.9719 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 2.2631 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 0.7460 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 2.2744 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 1.2268 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -1.0785 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -2.3303 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -1.2814 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 3 1 0 20 6 1 0 21 6 1 0 7 22 1 1 23 8 1 0 24 12 1 0 25 12 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 18 1 0 M END > (1864) JP5_6R1D_B_202 > (1864) -549430.8485449485 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -1.3058 1.0806 -0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9067 0.2131 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.3259 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -0.3139 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 -0.0816 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -1.2857 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.1562 0.9116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 1.0762 -1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -0.0799 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 1.5723 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 0.8793 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.7892 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -1.7166 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -0.5655 0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 2.0536 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 1.0148 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -1.0332 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 0.5427 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 0.4049 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.1312 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 -1.2005 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -2.2999 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 -0.5010 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 1.7937 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.7884 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 0.2397 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 8 2 1 0 8 1 1 0 9 1 1 0 11 10 2 0 11 7 1 0 11 1 1 0 12 9 1 0 12 7 1 0 13 12 2 0 14 2 2 0 1 15 1 6 16 3 1 0 17 5 1 0 18 5 1 0 19 5 1 0 20 6 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 9 1 0 M END > (1865) JPQ_6R1X_B_202 > (1865) -430391.45618411346 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 3.3087 -2.3025 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.6237 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -1.5190 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -3.4694 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 1.6395 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 0.5700 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 2.0128 1.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 2.0536 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 3.0444 -0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.1712 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 2.3162 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 1.2536 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 1.1120 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -0.0646 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -1.2971 0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -3.2994 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -2.8949 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -0.9282 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.7856 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -0.8346 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 0.5270 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 2.6074 -0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.6506 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -1.4771 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 1.6844 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 -2.2401 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -4.4345 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 3.5925 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 3.9783 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 2.4253 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 0.5332 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 0.0940 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -0.1461 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 -4.2120 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 0.0280 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -3.2102 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -2.4698 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 1.5576 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 2.5525 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 1 0 15 2 1 0 15 1 1 0 16 1 2 0 17 16 1 0 17 4 2 0 17 2 1 0 18 3 1 0 18 2 2 0 19 4 1 0 19 3 2 0 20 3 1 0 21 20 2 0 21 6 1 0 21 5 1 0 22 5 3 0 23 6 2 0 24 23 1 0 24 20 1 0 25 6 1 0 26 1 1 0 27 4 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 12 1 0 32 14 1 0 33 14 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 24 1 0 38 25 1 0 39 25 1 0 M END > (1866) JQB_6QR2_B_301 > (1866) -689547.1703279695 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -1.0160 -0.1682 3.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 0.7672 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 1.3452 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.0418 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 1.7214 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 1.4016 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5190 2.2784 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 1.3177 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 0.0160 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -1.4654 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -0.9435 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -1.0913 -2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -1.7605 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -2.2978 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -2.1465 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 2.0664 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 1.5498 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 1.0078 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 -1.9007 -1.8724 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 0.3227 2.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 0.1559 1.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 1.2415 1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 0.0631 -0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 2.2722 -0.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -2.3908 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -0.9359 1.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -1.2548 0.4537 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.0922 -0.7100 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 0.6535 3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -0.8382 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.4093 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 3.1344 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 2.6342 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 1.1869 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 1.6568 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -0.8849 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -0.0110 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -0.4121 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -0.6909 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -2.8058 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -2.5492 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 1.8673 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 3.1447 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 0.7348 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 2.3309 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 1.7493 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 0.1053 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 0.7017 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 3 1 0 17 16 1 0 18 17 1 0 18 2 1 0 19 13 1 0 20 4 1 0 20 1 1 0 21 20 1 0 21 2 2 0 22 5 1 0 22 4 1 0 23 9 1 0 23 6 1 0 24 5 2 0 27 26 2 0 27 25 2 0 27 23 1 0 27 10 1 0 28 1 1 0 29 1 1 0 30 1 1 0 6 31 1 1 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 11 1 0 39 12 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 17 1 0 46 18 1 0 47 18 1 0 48 22 1 0 M END > (1867) JR5_5OR9_A_2001 > (1867) -1030473.1871912458 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -1.6941 -0.2036 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 1.8360 -1.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 0.9666 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 0.1127 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -0.0272 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 0.8501 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 2.0848 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 3.5540 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -0.6537 2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -0.0659 1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8248 -0.9006 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -2.3147 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -3.2795 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -4.1169 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -2.9284 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 1.2784 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 1.2895 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4552 -0.6590 -1.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 0.6581 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -0.2226 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 0.5202 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 0.7667 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 1.4903 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.1031 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 1.4915 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 0.0033 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.2986 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 1.2717 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 2.0100 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 4.1331 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 3.6642 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 3.9555 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -0.7609 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -2.5294 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -2.7984 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -3.7670 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -4.4482 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -4.9702 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -3.1347 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -2.3362 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 2.1166 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 1.3018 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.6400 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 0.3244 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 0.3468 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 1.8376 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 0.4435 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 1.5748 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 2.0262 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 8 7 1 0 10 9 1 1 10 4 1 0 11 10 1 0 11 1 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 12 1 0 16 10 1 0 17 16 1 0 17 7 1 1 17 2 1 0 17 1 1 0 18 1 2 0 19 6 2 0 19 4 1 0 19 3 1 0 20 5 1 0 20 4 2 0 21 6 1 0 21 5 2 0 22 21 1 0 23 7 1 0 24 2 1 0 25 3 1 0 26 3 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 12 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 20 1 0 44 22 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 23 1 0 49 23 1 0 M END > (1868) JRW_6R4D_A_505 > (1868) -627718.8346801912 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -1.5933 3.0576 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -1.2043 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -1.1910 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -0.4268 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.3124 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -0.7757 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -2.1545 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -0.5264 -0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9492 -0.5590 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 0.3885 0.9699 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5989 1.0986 2.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 1.2993 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 2.4647 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 2.3826 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 0.8675 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 1.4522 -1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.4194 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -1.2088 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -1.5258 -0.9927 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -1.9689 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -1.9682 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 4.1345 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 2.5562 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -1.1805 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 0.1763 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 0.1463 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 1.2937 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 0.3015 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -0.7375 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -2.9175 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -2.3827 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -2.1839 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -0.1741 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -1.5651 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 1.6280 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 3.1341 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 2.9876 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 1.4277 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -0.2438 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -1.9872 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.6925 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -2.5786 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 -2.5750 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 6 5 1 0 7 6 1 0 8 6 1 1 9 8 1 0 10 9 1 0 10 11 1 1 12 10 1 0 13 12 1 0 13 1 1 0 14 13 1 0 14 1 1 0 15 12 1 0 15 8 1 0 16 15 2 0 17 10 1 0 17 4 1 0 17 2 2 0 18 2 1 0 19 18 1 0 19 8 1 0 20 2 1 0 21 20 2 0 21 3 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 7 1 0 33 9 1 0 34 9 1 0 35 11 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 20 1 0 43 21 1 0 M END > (1869) JSB_6R49_A_504 > (1869) -578335.4326706325 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 0.7126 1.6690 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 2.1791 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 2.4013 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 2.0862 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 1.5428 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.3525 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 0.0856 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 0.0410 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -1.1408 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -2.3124 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -2.2911 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.1020 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 2.4223 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 1.3038 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -0.0675 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -1.1755 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -2.5507 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 -3.6667 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -1.1794 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 0.8435 1.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.3436 -0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 1.2820 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 1.4988 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 2.8112 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 2.2439 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 0.9600 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 -1.1510 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 -3.2354 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -3.1930 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 2.4649 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 3.3778 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 1.5255 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 1.2862 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.2875 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.0549 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.9986 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -1.1558 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -2.7078 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -2.5776 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -3.6712 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 -3.5311 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -4.6361 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 0.7595 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 12 1 0 20 6 1 0 21 19 3 0 22 7 1 0 22 5 1 0 23 1 1 0 24 3 1 0 25 4 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 20 1 0 M END > (1870) JUS_4BNN_C_1257 > (1870) -591436.9506059259 $$$$ RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 -0.7108 -1.6729 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.1775 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -2.3940 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 -2.0785 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -1.5405 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -1.3562 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.0854 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -0.0430 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 1.1365 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 2.3078 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 2.2887 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 1.1020 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -2.4215 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -1.3039 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 0.0682 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 1.1756 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 2.5518 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 3.6673 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 1.1817 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -0.8528 1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 1.3490 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -1.2795 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.5071 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -2.7999 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.2316 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -0.9618 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 1.1451 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 3.2290 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 3.1904 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -2.4639 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -3.3774 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -1.5252 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -1.2882 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 0.2868 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 0.0579 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 1.0009 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 1.1526 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 2.7058 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 2.5826 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 3.6696 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 3.5333 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 4.6373 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -0.7726 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 12 1 0 20 6 1 0 21 19 3 0 22 7 1 0 22 5 1 0 23 1 1 0 24 3 1 0 25 4 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 20 1 0 M END > (1871) JUS_4OIM_A_302 > (1871) -591434.5166367602 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 3.0422 -0.8533 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 0.1572 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 0.1662 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 2.2483 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 1.9728 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -0.9532 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 0.1742 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -0.8444 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -1.8422 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -1.8530 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.2714 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -1.0537 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 0.8567 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -0.8187 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 1.1180 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -1.6262 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 0.8575 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -1.4446 -0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 -0.5874 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 0.4078 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 2.7136 0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -0.8512 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 0.9240 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 2.7375 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 2.9448 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -1.3644 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -2.6227 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -2.6397 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.3546 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 0.1552 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 -1.5877 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -0.9832 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -2.5595 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 1.7891 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 1.1798 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 8 3 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 6 2 0 12 7 1 0 13 11 1 0 13 5 1 0 14 8 1 0 15 4 1 0 15 3 1 0 16 12 2 0 16 6 1 0 17 11 1 0 17 7 2 0 18 12 1 0 19 18 2 0 20 19 1 0 20 7 1 0 21 5 2 0 22 1 1 0 23 2 1 0 24 4 1 0 25 4 1 0 26 6 1 0 27 9 1 0 28 10 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 20 1 0 M END > (1872) JV5_6R8Q_A_515 > (1872) -596215.9778486209 $$$$ RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.9867 -0.1641 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 1.2392 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 1.4096 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 1.1001 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -0.6429 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 0.0562 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -0.2607 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2759 1.7627 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 0.6851 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 1.4819 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 0.7606 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 2.3047 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 1.5122 1.4298 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 1.5711 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.3482 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -2.3759 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -1.6636 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -3.5862 0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -1.8374 0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -2.5390 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -3.6687 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -0.5562 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 1.8435 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 1.5195 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 2.4293 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 0.7062 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -0.1359 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.1669 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 2.9018 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 1.6023 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 2.9875 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -2.3742 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.4500 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -4.5120 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 1 2 0 6 5 1 0 6 4 2 0 7 6 1 0 8 4 1 0 9 7 1 0 10 9 2 0 11 9 1 0 12 10 1 0 13 10 1 0 14 11 2 0 15 14 1 0 15 12 2 0 17 16 1 0 17 7 1 0 18 16 2 0 19 16 1 0 19 5 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 1 1 0 23 2 1 0 24 2 1 0 25 3 1 0 26 3 1 0 7 27 1 6 28 11 1 0 29 12 1 0 30 14 1 0 31 15 1 0 32 19 1 0 33 20 1 0 34 21 1 0 M CHG 2 2 1 8 -1 M END > (1873) JVE_4UZH_A_1392 > (1873) -611255.3947095152 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.0265 -2.1582 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -2.1834 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -0.5374 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -0.0445 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -0.7230 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -0.3876 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 0.5910 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 1.2850 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 2.1697 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 1.3245 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -0.0471 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -0.8912 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -0.9076 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -0.2173 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 0.7125 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 0.9777 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.6726 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -0.3724 -0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -1.4131 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -3.1312 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -1.9144 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -2.4645 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -2.9096 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -1.4387 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 0.1900 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -1.5060 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 2.0472 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 3.1959 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 2.2100 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 1.2002 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 1.8241 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 0.3165 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 -0.9355 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 2.2918 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 3 1 0 12 2 1 0 13 6 1 0 14 13 1 0 15 14 1 0 15 7 1 0 16 8 2 0 16 4 1 0 17 16 1 0 17 9 1 0 18 11 2 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 8 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 14 1 0 33 14 1 0 34 17 1 0 M END > (1874) JVQ_6R9U_A_301 > (1874) -527584.569486769 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 0.3862 2.2295 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 1.4975 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 0.3349 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -0.1299 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 0.5566 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 1.7595 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -0.4255 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -0.2192 1.7837 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.8912 -0.7559 0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 0.7507 2.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -1.3733 2.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 0.0517 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -0.9839 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -2.1438 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.8473 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -2.9074 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 1.4214 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -1.7480 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -2.6413 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -2.2572 -2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.9415 -2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -1.1466 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 3.3602 -1.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 4.0425 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 3.6795 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 2.5340 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.8705 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.0307 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -0.0310 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -3.8305 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -3.0835 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -2.6164 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 1.4090 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 1.7818 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 2.0992 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -2.3334 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 -2.4904 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 -3.6890 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 -1.3655 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -3.0539 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -1.3819 -3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 -2.8687 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -1.1847 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -0.0970 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 4.9412 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 4.3047 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 2.2271 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 5 1 0 9 8 1 0 10 8 2 0 11 8 2 0 12 7 2 0 13 12 1 0 14 13 1 0 15 14 2 0 15 7 1 0 16 15 1 0 17 12 1 0 18 9 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 18 1 0 23 1 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 6 1 0 27 2 1 0 28 4 1 0 29 9 1 0 30 16 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 20 1 0 40 20 1 0 41 21 1 0 42 21 1 0 43 22 1 0 44 22 1 0 45 24 1 0 46 25 1 0 47 26 1 0 M END > (1875) JVY_6MO9_A_201 > (1875) -957325.7008610857 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 1.1358 0.5891 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -0.0727 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 0.7999 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 -0.1182 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 -1.4557 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -1.5339 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 1.4462 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -1.9299 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -1.5220 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 -0.1675 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.7939 -1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 0.1863 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 0.7746 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 0.5292 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 1.2312 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 0.3624 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -0.9724 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 0.7513 -0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 0.1500 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 1.6949 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 1.1082 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -0.2012 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 0.2329 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -2.2979 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 -1.4410 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -2.1028 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -2.0163 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 2.4128 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 1.4398 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -2.9758 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -2.2360 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 0.2066 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 0.0678 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.3413 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -1.2414 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 9 8 2 0 10 9 1 0 11 1 2 0 12 2 1 0 12 1 1 0 13 1 1 0 14 13 2 0 15 13 1 0 15 7 1 0 16 7 1 0 17 16 2 0 17 8 1 0 18 16 1 0 18 10 2 0 19 2 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 10 1 0 33 12 1 0 34 15 1 0 35 17 1 0 M END > (1876) JW2_6R9X_A_301 > (1876) -515146.5035951447 $$$$ RDKit 3D 52 57 0 0 0 0 0 0 0 0999 V2000 2.0256 -0.5899 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -1.8820 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -2.2184 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -1.3090 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -0.0083 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 0.3178 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 0.9881 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -0.1650 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 -0.8855 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -0.1687 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 1.0093 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 1.0260 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 2.2291 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -2.2371 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -3.3746 0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -3.1309 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -1.9190 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -4.1492 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -4.1744 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 -3.7106 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 2.1671 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 3.1643 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 2.9450 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 1.7881 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 0.7977 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 2.4094 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 3.5834 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 4.5143 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 4.3152 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -0.4414 -2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -2.5832 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 1.3064 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 2.6600 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 2.9827 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 1.9630 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -2.3140 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -3.0000 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -2.4185 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -4.2326 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -5.0983 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -5.1375 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -3.4287 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -2.6531 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -4.3469 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 3.7109 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 1.6224 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.6578 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 3.7972 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 5.4559 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -1.2908 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -0.3411 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -0.6511 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 1 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 12 8 2 0 13 12 1 0 14 9 1 0 15 3 1 0 16 15 1 0 17 16 2 0 17 4 1 0 18 16 1 0 19 18 1 0 20 19 1 0 20 18 1 0 21 7 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 7 1 0 26 21 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 22 1 0 30 25 1 0 31 2 1 0 32 6 1 0 33 13 1 0 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 20 1 0 44 20 1 0 45 23 1 0 46 24 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 30 1 0 51 30 1 0 52 30 1 0 M END > (1877) JW4_6MOA_A_501 > (1877) -791289.0307969082 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 0.7280 -0.6546 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -1.0522 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -2.2398 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -2.9862 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 -2.5860 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -1.4015 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -0.2444 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.6487 1.5215 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.0407 0.1567 2.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 -1.6339 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -3.4232 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 0.3992 0.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -0.1128 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 0.9039 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 1.3877 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 1.0567 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -0.2902 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 1.1136 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 1.4520 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 0.3421 -0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 -0.6788 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 -2.0589 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 2.2022 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 2.6815 0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 2.6716 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 2.2814 -0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 3.1339 1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 0.2276 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -2.5708 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -3.9070 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -3.1922 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -4.4790 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -3.2275 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 1.1643 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -1.0541 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 1.7280 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 0.4537 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 2.4483 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 0.8341 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 1.7947 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 1.0135 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 -1.0770 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -0.5482 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -2.6092 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 -2.5817 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -2.0229 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.8342 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 3.0265 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 2.9972 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 3.7379 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 2.2415 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 3.6923 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 6 1 0 9 8 2 0 10 8 2 0 11 5 1 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 18 7 2 0 19 18 1 0 20 19 1 0 21 20 2 0 21 7 1 0 22 21 1 0 23 18 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 11 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 22 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 23 1 0 49 24 1 0 50 27 1 0 51 27 1 0 52 27 1 0 M END > (1878) JWA_6MO7_B_201 > (1878) -1006079.7146690837 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 0.2906 0.5560 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -1.6276 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -2.1537 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.2956 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 0.0774 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -0.2878 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 0.2655 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -0.2823 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 0.5489 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 1.6330 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 1.4971 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 2.5160 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.5323 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -3.4732 0.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -3.9697 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -3.2068 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.8677 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 0.9930 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 0.9382 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 1.9973 -0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 2.7498 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 2.1843 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 2.7449 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.0077 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 1.5973 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -2.3025 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 3.2171 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 2.0383 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 3.0754 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -1.8728 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -1.3545 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -2.3141 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -5.0336 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -3.6763 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 -1.2429 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 3.4044 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.9417 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 3.3220 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 0.5263 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -0.7835 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 -0.4649 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 6 2 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 8 1 0 14 3 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 4 1 0 18 5 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 21 2 0 22 18 1 0 23 22 1 0 24 19 1 0 25 1 1 0 26 2 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 13 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 23 1 0 37 23 1 0 38 23 1 0 39 24 1 0 40 24 1 0 41 24 1 0 M END > (1879) JWD_6MO8_A_201 > (1879) -658654.8630901924 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -4.1038 0.9149 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 1.6498 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 -0.1676 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 0.5114 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 1.6314 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 1.4584 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 0.1615 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.6383 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 1.7961 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 1.8299 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -0.2663 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -0.4326 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -1.2774 -0.6395 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 0.8175 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -0.7099 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 1.8916 -1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 0.3516 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -0.8925 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -2.2370 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -3.2484 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -2.5054 0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 -1.4969 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9171 2.4491 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 0.9552 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 2.0824 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 2.6160 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 2.3040 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 2.6461 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 2.7045 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.3498 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 1.4745 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -0.2672 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 -0.2336 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1574 1.1880 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -4.1728 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -3.0068 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -1.8263 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 3 2 0 8 4 1 0 9 8 2 0 10 9 1 0 12 11 2 0 12 8 1 0 13 11 1 0 14 11 1 0 14 10 2 0 15 4 2 0 16 1 1 0 17 1 1 0 18 15 1 0 18 7 1 0 19 18 2 0 20 19 1 0 21 19 1 0 22 21 2 0 22 3 1 0 23 2 1 0 24 2 1 0 25 2 1 0 26 5 1 0 27 6 1 0 28 9 1 0 29 10 1 0 30 12 1 0 31 16 1 0 32 17 1 0 33 17 1 0 34 17 1 0 35 20 1 0 36 20 1 0 37 22 1 0 M END > (1880) JWK_6RA7_A_403 > (1880) -636010.3406579571 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -3.3707 0.7402 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 1.6044 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 2.9135 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 1.2764 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.0253 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -0.4419 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -1.7958 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.8028 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -2.1157 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -1.1326 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 0.2187 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 1.1156 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 0.5506 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -0.9714 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -0.5380 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 -1.4678 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 2.4850 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 3.5843 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 3.1916 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -2.3889 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -3.1585 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -1.3808 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.5716 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -2.4379 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -1.1686 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 3.0088 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 2.7688 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 2.7636 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 6 1 0 14 5 1 0 15 14 2 0 15 1 1 0 16 15 1 0 17 12 1 0 18 3 1 0 19 3 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 13 1 0 24 16 1 0 25 16 1 0 26 17 1 0 27 17 1 0 28 17 1 0 M END > (1881) JWS_3PXY_A_299 > (1881) -509863.3753327738 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 4.6917 0.4409 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 1.0711 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.8406 -2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -0.0337 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -0.6722 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -0.4354 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -1.1170 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -1.0950 1.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 0.0987 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 1.2302 1.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -2.3114 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -3.3644 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.2260 1.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -1.0713 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -1.1679 1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 0.1306 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 1.4026 1.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 1.6153 2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 2.0020 0.0919 S 0 0 0 0 0 6 0 0 0 0 0 0 0.1851 1.9651 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 3.2687 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 0.8139 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 0.8704 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 -0.1232 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -1.1499 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -1.2083 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -0.2080 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -2.1226 -2.1418 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 0.6250 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 1.7479 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 1.3396 -3.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -0.2194 -3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.3651 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -0.6519 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -2.1764 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 2.0679 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 1.2729 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -3.1049 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 2.5905 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 0.8435 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.6225 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 1.6906 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 -0.1210 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -2.0264 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -0.1961 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 16 9 2 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 25 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 7 1 0 35 7 1 0 36 10 1 0 37 10 1 0 38 13 1 0 39 18 1 0 40 18 1 0 41 18 1 0 42 23 1 0 43 24 1 0 44 26 1 0 45 27 1 0 M END > (1882) JWT_4B4M_C_400 > (1882) -1076247.492730163 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.0788 2.8055 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 2.6916 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 2.8508 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 2.6040 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 2.7559 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 2.6143 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -1.0197 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -0.5682 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 -1.2186 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -0.3458 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -0.0760 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.1381 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 -0.8105 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -0.2075 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -2.1405 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -1.5469 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 0.0130 -0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2580 0.8981 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 2.4043 -1.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5666 -1.1976 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -0.2234 -0.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -0.3498 -0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -0.8901 1.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 0.1032 -0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -1.6364 3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -1.9992 -1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 2.8652 -0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -2.3137 -0.7112 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -0.9620 -2.0679 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -1.4894 -0.2240 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 2.8620 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 2.6611 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 2.9564 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.5238 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 2.7811 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -1.2648 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -0.3067 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.8943 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.1297 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -2.1403 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -0.9204 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -0.0594 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.5530 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 0.1034 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 -2.4689 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 -2.9058 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -2.2906 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -1.4488 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 0.9004 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 0.7684 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 0.5411 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 2.9106 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 3.7945 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 6 4 2 0 8 7 2 0 9 7 1 0 12 11 1 0 15 13 1 0 16 14 1 0 17 11 1 0 19 18 1 0 19 6 1 0 20 17 1 0 21 10 2 0 21 8 1 0 22 14 1 0 22 13 1 0 22 8 1 0 23 12 1 0 23 10 1 0 23 9 1 0 24 18 1 0 24 17 1 0 24 10 1 0 25 9 2 0 26 16 1 0 26 15 1 0 27 19 1 0 28 20 1 0 29 20 1 0 30 20 1 0 31 1 1 0 32 2 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 7 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 14 1 0 45 15 1 0 46 15 1 0 47 16 1 0 48 16 1 0 17 49 1 6 50 18 1 0 51 18 1 0 19 52 1 6 53 27 1 0 M END > (1883) JXM_4UWH_A_1876 > (1883) -954604.3515896397 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 1.8074 -0.1694 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 1.2794 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -0.8697 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 0.4778 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -1.1726 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.6538 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -1.1178 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -3.1692 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 1.8901 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 1.5196 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -0.0569 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 2.3715 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 -0.5219 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2830 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 0.7995 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -1.8163 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 0.5953 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -3.0026 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -3.0022 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -3.0964 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -2.1266 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -3.4237 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -3.4252 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -3.7361 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 1.7497 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 2.4511 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 2.4507 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 2.5488 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -0.9506 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 1 2 0 6 5 1 0 7 3 1 0 10 4 1 0 10 2 2 0 11 7 2 0 11 2 1 0 11 1 1 0 12 1 1 0 13 2 1 0 14 5 1 0 15 13 2 0 15 12 1 0 16 14 1 0 16 12 2 0 17 8 1 0 17 3 1 0 18 9 1 0 18 4 1 0 19 6 1 0 20 6 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 9 1 0 29 10 1 0 30 14 1 0 M END > (1884) JY4_6MSA_A_803 > (1884) -523632.18426560325 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -5.1752 0.3003 0.7074 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 1.0276 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 2.1583 0.8151 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 1.3706 -1.0940 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 0.2548 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -1.0252 0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.6983 -0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -0.3210 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -1.4145 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -2.5703 0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -2.6174 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -3.7365 0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -1.6502 -0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -0.5010 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 0.4540 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 0.2204 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.3929 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 1.8105 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 1.9700 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 1.6563 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 0.2452 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 0.0849 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 -1.5667 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -3.8483 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -4.5277 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 0.9614 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.7891 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.3193 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 2.0245 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 2.5250 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.2897 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 2.9889 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 1.7521 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 2.3751 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 -0.4772 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 0.0361 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 0.7699 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -0.9327 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 6 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 17 1 0 22 21 1 0 23 6 1 0 24 12 1 0 25 12 1 0 26 16 1 0 27 16 1 0 28 17 1 0 29 18 1 0 30 18 1 0 31 19 1 0 32 19 1 0 33 20 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 M END > (1885) JYM_4CFN_C_1295 > (1885) -724378.8335856132 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 2.5880 -1.0776 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -1.5792 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -0.5156 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 0.7475 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 0.9521 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -1.3717 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -0.1169 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.1091 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 0.2185 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 2.1908 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -1.3460 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -0.9695 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.8920 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -2.5670 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.6624 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 1.5856 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -2.2024 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -0.7124 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 1.0400 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 1.0283 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 0.4785 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 2.8296 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 2 1 0 7 6 2 0 7 5 1 0 8 7 1 0 9 8 1 0 9 1 1 0 10 5 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 6 1 0 18 8 1 0 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 M END > (1886) JZ4_3HTB_A_167 > (1886) -267133.9226207812 $$$$ RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.6480 1.9743 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 1.0931 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 0.9162 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 0.6551 -0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 -0.2033 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.9217 -0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -0.3262 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 0.6165 -0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -1.4700 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.4473 0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -1.5665 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 -0.5262 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 0.5974 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 0.7280 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 1.8796 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 0.1718 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -1.1805 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -1.9453 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -3.4077 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -0.1512 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 1.8357 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 2.8583 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 2.0473 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -0.9935 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -2.2699 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 -2.4458 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 -0.6209 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 1.4032 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 2.6907 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -1.6426 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -3.9171 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 -3.8230 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -3.5711 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 2.6966 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 3 1 0 6 4 1 0 7 5 2 0 9 7 1 0 11 9 2 0 12 11 1 0 13 12 2 0 14 13 1 0 14 7 1 0 15 14 2 0 15 1 1 0 16 4 1 0 16 2 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 18 1 0 20 10 1 0 20 8 2 0 20 4 1 0 21 8 1 0 21 6 2 0 22 1 1 0 23 2 1 0 24 5 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 15 1 0 30 17 1 0 31 19 1 0 32 19 1 0 33 19 1 0 34 21 1 0 M END > (1887) JZ8_3I65_A_1001 > (1887) -559695.690665841 $$$$ RDKit 3D 62 64 0 0 0 0 0 0 0 0999 V2000 0.8305 3.1362 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -1.7403 1.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 1.0397 1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 2.4917 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -1.0074 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 2.3289 -0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 1.5676 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 2.7504 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 1.2558 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 3.5525 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 1.9217 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -1.2231 2.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 2.8724 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 0.4828 1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.1085 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 1.7791 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.1491 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -1.6723 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 0.9896 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 0.0665 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -1.3295 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -1.9858 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -3.3850 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -2.9431 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.4823 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -1.5270 2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -0.6078 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -2.1920 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 -1.8006 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.9489 -2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 0.2722 -2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -0.1774 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 3.8538 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 1.0762 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 2.1095 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 3.2818 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 0.0694 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 0.1841 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -0.9560 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 2.0022 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 0.6236 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 0.4746 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.0668 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -1.7956 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -1.5072 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 -4.0073 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 -3.7802 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -3.6420 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -2.9236 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -4.5273 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -2.5893 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.2754 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -2.7616 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -2.8087 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -1.2389 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 -2.7087 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -0.6386 -3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -1.5345 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 0.8949 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 0.8722 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -0.7708 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 0.6810 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 7 4 1 0 8 4 1 0 9 7 2 0 11 9 1 0 12 2 1 0 13 11 2 0 13 10 1 0 13 1 1 0 15 9 1 0 16 11 1 0 16 6 2 0 16 3 1 0 17 15 1 0 17 2 2 0 18 17 1 0 19 3 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 18 2 0 25 24 1 0 25 23 1 0 26 12 1 0 27 26 1 0 27 14 2 0 27 5 1 0 28 5 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 32 5 1 0 33 1 1 0 34 7 1 0 35 8 1 0 36 10 1 0 37 15 1 0 38 15 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 21 1 0 45 22 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 25 1 0 50 25 1 0 51 26 1 0 52 26 1 0 53 28 1 0 54 28 1 0 55 29 1 0 56 29 1 0 57 30 1 0 58 30 1 0 59 31 1 0 60 31 1 0 61 32 1 0 62 32 1 0 M END > (1888) JZC_3INX_A_2001 > (1888) -937784.78663924 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 0.9068 -1.0420 0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2366 -0.9398 -1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.3436 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8543 -2.0158 1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -0.0900 -0.3735 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2061 0.3144 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 1.0151 0.6471 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4702 0.6962 1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 1.2576 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6846 0.0452 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 2.1395 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 1.6406 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -1.3272 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -0.3090 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -0.7926 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 0.2249 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -0.2519 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 0.7690 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.8981 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -1.9982 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -2.2647 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -0.3750 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 0.8520 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 1.9480 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.1411 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 1.8008 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 3.1040 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 2.3025 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 0.7528 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -2.2997 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -1.4492 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 0.6383 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -0.1400 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -1.7402 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -0.9751 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 1.1714 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1343 0.4090 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -1.1976 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 -0.4369 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8601 0.4112 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 0.9516 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7918 1.7135 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 1 19 1 1 3 20 1 6 21 4 1 0 5 22 1 1 23 6 1 0 7 24 1 6 25 8 1 0 9 26 1 1 27 11 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 M END > (1889) JZR_1PPJ_A_4004 > (1889) -579620.0318509117 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 0.9065 -1.0420 0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2374 -0.9432 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -1.3434 -0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8531 -2.0132 1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -0.0900 -0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2084 0.3116 -1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 1.0172 0.6469 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4660 0.7013 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 1.2593 0.7973 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6826 0.0470 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 2.1380 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 1.6360 -1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -1.3306 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -0.3104 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7935 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 0.2254 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 -0.2505 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 0.7713 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.8970 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -1.9996 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 -2.2613 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -0.3741 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.8482 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 1.9497 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -0.1354 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.8049 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 3.1029 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 2.3011 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 0.7480 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -2.3016 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -1.4557 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 0.6352 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -0.1381 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -1.7403 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -0.9773 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 1.1710 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 0.4110 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 -1.1959 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 -0.4358 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 1.7158 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8566 0.4147 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5410 0.9538 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 1 19 1 1 3 20 1 6 21 4 1 0 5 22 1 1 23 6 1 0 7 24 1 6 25 8 1 0 9 26 1 1 27 11 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 M END > (1890) JZR_1YQ3_C_142 > (1890) -579617.9726911357 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 -0.9065 -1.0420 -0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2374 -0.9431 1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -1.3434 0.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8532 -2.0133 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -0.0900 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2084 0.3117 1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 1.0171 -0.6469 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4661 0.7011 -1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 1.2593 -0.7974 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6826 0.0470 -1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 2.1381 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.6362 1.6044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -1.3305 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -0.3103 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -0.7935 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 0.2254 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -0.2506 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 0.7713 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -1.8970 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -1.9995 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 -2.2617 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -0.3741 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.8484 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 1.9496 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -0.1357 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 1.8048 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 3.1029 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 2.3012 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 0.7482 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -2.3015 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -1.4554 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.6354 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.1383 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -1.7404 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -0.9771 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 1.1710 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 0.4109 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -1.1960 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -0.4359 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8568 0.4145 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 0.9539 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 1.7157 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 1 19 1 6 3 20 1 1 21 4 1 0 5 22 1 6 23 6 1 0 7 24 1 1 25 8 1 0 9 26 1 6 27 11 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 M END > (1891) JZR_5Y7X_A_505 > (1891) -579617.7156842399 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 2.2892 2.3223 0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 1.1709 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 0.6303 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -1.0230 -0.4294 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -0.7307 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 0.5590 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 1.3384 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.3030 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 0.7118 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 2.3509 0.2860 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 1.9633 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 0.6491 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.1163 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 1.0382 -0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9611 0.5910 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 2.4783 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 2.9829 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.0927 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -1.5408 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 -1.9251 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -2.3960 0.2912 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -3.8181 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 -4.3313 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -2.0087 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -2.0035 2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -1.5358 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 0.9372 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 2.3813 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -0.6176 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 -0.8988 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 0.0618 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 0.9900 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7492 1.2193 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 0.6575 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -0.4392 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 3.1297 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 2.5129 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 3.9276 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 3.1739 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -4.3598 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -3.9639 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -3.8016 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -5.3923 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -4.1850 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -2.7170 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 -1.0125 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.7551 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -2.9769 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -1.2630 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 3 2 0 7 6 1 0 8 2 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 17 11 1 0 18 12 1 0 18 9 1 0 19 18 2 0 20 19 1 0 21 19 1 0 22 21 1 0 23 22 1 0 24 21 1 0 25 24 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 13 1 0 31 13 1 0 14 32 1 1 33 15 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 23 1 0 45 24 1 0 46 24 1 0 47 25 1 0 48 25 1 0 49 25 1 0 M CHG 2 10 1 20 -1 M END > (1892) K02_2UYI_B_604 > (1892) -1126798.7357317724 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 2.4045 -2.3474 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 -1.1949 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0101 -0.6774 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.9736 0.3697 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 0.6502 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 -0.6477 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -1.4082 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -0.3044 0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -0.6888 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -2.3263 -0.1879 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -1.9028 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -0.5794 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -0.0127 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 -0.8926 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -0.7615 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -0.4363 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -2.3477 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -2.9047 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 0.1402 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.5882 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 1.9684 1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 2.4472 -0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 3.8710 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 4.4223 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 2.0534 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 2.0029 -2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7565 1.4449 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 -1.0448 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -2.4534 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 0.6189 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.0089 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 0.0366 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -0.9687 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 -1.4566 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 0.2476 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 -1.0201 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -0.5590 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 0.6128 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -2.9773 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 -2.3868 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 -3.8275 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -3.1606 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 4.3939 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 4.0087 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 3.9117 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 5.4844 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 4.2843 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 2.7776 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 1.0708 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 1.2472 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 1.7497 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 2.9621 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 3 2 0 7 6 1 0 8 2 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 14 1 0 18 17 1 0 18 11 1 0 19 12 1 0 19 9 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 1 0 24 23 1 0 25 22 1 0 26 25 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 13 1 0 32 13 1 0 33 15 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 18 1 0 42 18 1 0 43 23 1 0 44 23 1 0 45 24 1 0 46 24 1 0 47 24 1 0 48 25 1 0 49 25 1 0 50 26 1 0 51 26 1 0 52 26 1 0 M CHG 2 10 1 21 -1 M END > (1893) K03_2UYM_A_604 > (1893) -1151485.589700969 $$$$ RDKit 3D 54 55 0 0 0 0 0 0 0 0999 V2000 -0.3702 -4.5576 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -3.0917 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -2.2173 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -2.9097 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -1.6029 -0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2384 -1.1026 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -0.5768 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 0.5875 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 1.0154 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 0.3348 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -0.8003 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -1.2426 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 0.9860 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 2.0965 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 2.1125 0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 1.3142 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 1.7061 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 1.4360 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -1.7762 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -0.5248 -1.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 -0.0068 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -0.5634 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 1.2991 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 2.5429 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 2.8681 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 1.9157 1.7363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -4.8936 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -4.6905 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -5.1882 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -2.7936 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -1.1668 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -2.3233 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -2.5131 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -3.7485 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 -2.9222 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -0.8479 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -0.2954 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.9184 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.3244 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -2.1356 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 3.0255 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 2.0246 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -2.3416 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.3184 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 0.0633 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 1.3447 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 1.2887 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 3.3986 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 2.4168 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 2.9036 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 3.8597 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 0.9831 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 1.7672 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 2.1601 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 8 1 0 17 16 2 0 18 16 1 0 19 5 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 5 36 1 1 37 6 1 0 38 6 1 0 39 11 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 19 1 0 44 19 1 0 45 20 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 25 1 0 51 25 1 0 52 26 1 0 53 18 1 0 54 26 1 0 M END > (1894) K1T_4CK3_A_1213 > (1894) -770199.7775113574 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.3654 -0.6421 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -0.3216 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 0.8569 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 2.0315 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -3.1817 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -0.6041 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 -0.0876 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -0.6781 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -1.8436 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.3347 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -1.6423 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 0.6103 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 2.0331 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -1.6440 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 0.2453 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 1.6229 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 2.1353 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 1.2840 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -0.0765 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 1.9173 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 2.6798 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -3.8572 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -3.3541 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -3.3496 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 -1.6691 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -0.7552 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 1.3927 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 1.4091 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 2.6825 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 1.9200 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 2.2994 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 3.2055 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 1.6883 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 7 6 2 0 8 1 1 0 9 8 1 0 9 5 1 0 10 8 2 0 10 2 1 0 11 9 1 0 11 2 2 0 12 3 1 0 12 1 1 0 13 4 1 0 13 3 1 0 14 1 2 0 15 6 1 0 15 2 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 7 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 10 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 16 1 0 32 17 1 0 33 18 1 0 M END > (1895) K4T_6RIH_B_402 > (1895) -491037.5507348508 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.1252 3.8204 -0.4522 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -0.3503 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 1.3515 -1.3634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 0.3777 1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -1.6342 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 1.7173 0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -2.3591 -1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -2.3946 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -1.8910 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.6136 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 0.1519 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 -0.0897 -1.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5101 2.2156 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 0.4053 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -0.4819 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -1.9149 -0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0288 -2.0895 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -1.4132 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 0.0952 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.7286 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 1.2541 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -2.0091 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 2.3825 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -1.8720 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -3.3891 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -2.4868 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 1.1518 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -0.5517 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -2.5653 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -3.1533 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 -1.6377 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -1.7968 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 -1.6350 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 0.5182 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 0.5737 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 2 2 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 2 1 0 12 10 1 0 12 3 1 0 13 6 1 0 13 3 1 0 13 1 2 0 14 6 1 0 15 14 2 0 15 12 1 0 16 15 1 0 16 7 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 14 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 11 1 0 12 28 1 6 16 29 1 1 30 17 1 0 31 17 1 0 32 18 1 0 33 18 1 0 34 19 1 0 35 19 1 0 M END > (1896) K5E_3K5E_B_369 > (1896) -754214.8449707108 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 3.6637 0.0032 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 1.7099 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -0.5809 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.0693 -2.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 -0.0265 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9799 1.4208 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 2.1238 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 0.5615 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -3.1994 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -3.5064 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -2.4760 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -1.1595 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -0.8615 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -1.8805 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -1.6381 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.3956 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -0.5122 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 1.1563 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 1.1393 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 -0.0099 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 -0.5781 1.4724 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 1.6816 0.0442 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 2.8166 -1.4871 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 0.1704 -0.8180 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.2371 1.3944 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -0.0983 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 2.0220 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2557 3.4584 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -2.7588 -0.6477 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 -1.4723 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 -0.5117 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 -0.5932 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0254 1.4552 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 1.9361 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 1.6402 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 0.4962 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 0.0052 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -3.9778 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -4.5239 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 0.1853 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 0.0076 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 1.6342 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 2.4663 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 2.5668 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 3.9427 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 6 5 1 0 7 6 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 17 15 1 0 17 1 1 0 18 2 2 0 18 1 1 0 19 2 1 0 20 3 1 0 20 19 2 0 21 20 1 0 22 19 1 0 23 2 1 0 24 12 1 0 24 4 2 0 25 24 2 0 26 5 1 0 26 24 1 0 26 8 1 0 27 7 1 0 27 8 1 0 28 7 1 0 29 11 1 0 30 3 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 10 1 0 40 13 1 0 41 17 1 0 42 18 1 0 43 27 1 0 44 27 1 0 45 28 1 0 M END > (1897) K89_5T2P_E_201 > (1897) -1195143.5691946985 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 2.6898 0.0792 -0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -1.1569 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -0.9669 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 0.4274 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 1.0318 -0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -2.3459 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -2.5826 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 1.1801 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 0.7372 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 2.6824 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 0.8613 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.4370 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 1.5826 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 1.9264 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 1.1385 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.0185 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.3294 -2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 1.4711 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 -3.5585 -0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -1.6485 0.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.2783 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -0.1555 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 0.3035 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -0.3521 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.4915 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -1.9533 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 0.1587 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 -0.6903 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1935 -0.1484 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3214 1.2304 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 2.0494 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 1.5285 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -1.7270 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -3.1162 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -0.3293 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 0.9467 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.2732 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 3.2328 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 2.9133 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 3.0070 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -0.2019 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 1.4065 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 1.1519 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 2.1897 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 2.8136 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -0.5914 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -1.1933 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 2.5097 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 1.2893 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 0.8418 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -1.0039 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 0.3657 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.1724 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -2.0094 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -2.8279 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 -1.7586 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0674 -0.7811 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2933 1.7042 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 2.2383 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 2 1 0 7 6 1 0 8 4 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 1 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 7 2 0 20 7 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 24 1 0 28 27 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 33 3 1 0 34 6 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 11 1 0 42 11 1 0 43 11 1 0 44 13 1 0 45 14 1 0 46 16 1 0 47 17 1 0 48 18 1 0 49 18 1 0 50 18 1 0 51 20 1 0 52 22 1 0 53 23 1 0 54 25 1 0 55 26 1 0 56 28 1 0 57 29 1 0 58 30 1 0 59 32 1 0 M END > (1898) KAO_4KAO_B_701 > (1898) -851523.6156923209 $$$$ RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 3.0668 -0.3309 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 1.0485 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 1.5616 1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 1.3759 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -1.4284 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -1.4187 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.4227 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -1.6352 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.6465 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 0.7293 -0.4968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3016 1.7528 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -0.9944 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 1.0145 0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -0.1834 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 -0.5511 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -1.3007 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -2.3992 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -0.5257 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -2.2904 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -2.2370 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -0.4792 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -2.6229 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -1.5949 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 0.7685 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 1.5794 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.7498 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 1.7177 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 0.6107 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -0.2546 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 2.0128 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 9 2 0 13 10 1 0 14 1 1 0 15 1 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 10 24 1 6 25 11 1 0 26 11 1 0 27 11 1 0 28 13 1 0 29 12 1 0 30 13 1 0 M CHG 2 4 -1 12 1 M END > (1899) KAP_3DU4_B_451 > (1899) -397807.65097595495 $$$$ RDKit 3D 62 65 0 0 0 0 0 0 0 0999 V2000 -0.9122 4.7600 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 4.2803 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 2.9761 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -0.6128 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -1.8421 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -2.9136 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 -2.7848 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -1.5592 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 -0.4800 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -2.0122 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -2.0332 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 1.5796 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 0.7864 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 0.7166 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 1.5532 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 2.3614 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -0.3193 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -1.7195 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 -1.4048 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -2.0395 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 2.1611 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 2.6181 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 3.9372 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 2.3414 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 1.7613 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.4368 -0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 2.2664 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -3.1279 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 -1.6139 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -2.2721 1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -2.3490 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -2.1026 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -0.9285 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 5.7800 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 4.9189 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -3.8665 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1729 -3.6361 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7954 -1.4412 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 0.4762 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -1.1840 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 -2.9535 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.5980 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 0.1898 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 1.5582 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 2.9773 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 0.0349 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 -0.5085 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 -2.7513 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -1.0570 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 -0.3676 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -1.5744 2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.0039 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -2.6790 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 1.1517 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 4.2935 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 0.0978 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -3.2497 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.1455 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 -3.4191 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.0719 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -2.7278 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -2.3751 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 5 1 0 11 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 19 18 1 0 21 3 2 0 22 21 1 0 23 22 2 0 23 1 1 0 24 16 2 0 24 12 1 0 24 3 1 0 25 22 1 0 26 25 1 0 26 4 1 0 27 25 2 0 28 11 2 0 29 18 1 0 29 17 1 0 30 20 1 0 30 19 1 0 31 29 1 0 31 20 1 0 32 30 1 0 33 11 1 0 34 1 1 0 35 2 1 0 36 6 1 0 37 7 1 0 38 8 1 0 39 9 1 0 40 10 1 0 41 10 1 0 42 12 1 0 43 13 1 0 44 15 1 0 45 16 1 0 46 17 1 0 47 17 1 0 48 18 1 0 49 18 1 0 50 19 1 0 51 19 1 0 52 20 1 0 53 20 1 0 54 21 1 0 55 23 1 0 56 26 1 0 57 30 1 0 58 31 1 0 59 31 1 0 60 32 1 0 61 32 1 0 62 32 1 0 M CHG 2 30 1 33 -1 M END > (1900) KAZ_6RNK_A_401 > (1900) -901879.929111067 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -3.1652 2.1170 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 1.4867 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.0907 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 2.0738 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 0.8564 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 2.0491 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 0.1143 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -0.2737 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -2.5963 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -3.9148 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -4.3214 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -2.0825 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -0.7046 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -0.0756 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 1.3147 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 0.9645 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 2.1610 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 1.1897 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.0057 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 3.6113 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -0.7856 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 1.3332 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -1.6641 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 -3.4011 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 2.6755 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 2.7189 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 2.8091 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -0.6381 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -2.2753 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -4.6280 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -5.3520 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -1.3634 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.7836 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 1.7542 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 2.9942 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -0.8249 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 4.0277 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 4.0216 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 3.9291 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -1.7291 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 0.5945 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -3.7149 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 8 5 2 0 8 3 1 0 10 9 2 0 11 10 1 0 13 3 2 0 14 13 1 0 15 14 2 0 15 1 1 0 16 6 2 0 16 5 1 0 17 6 1 0 18 17 2 0 18 7 1 0 19 16 1 0 19 7 2 0 20 1 1 0 21 14 1 0 22 18 1 0 23 12 2 0 23 9 1 0 23 8 1 0 24 12 1 0 24 11 2 0 25 4 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 9 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 17 1 0 36 19 1 0 37 20 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 22 1 0 42 24 1 0 M END > (1901) KB0_4ZI1_A_601 > (1901) -627728.10703608 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 1.1652 2.0074 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.5665 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 0.5571 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.7355 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 0.7460 -0.8426 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0046 -0.7590 -0.9646 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5093 -1.2516 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7689 -0.4515 0.7624 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4680 1.0571 0.7203 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7384 1.8781 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 0.4980 -0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -1.4855 0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -0.7447 -0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 0.9143 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -1.4986 -1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -2.6170 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -0.7691 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 1.4605 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 2.8345 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 2.3328 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.4014 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 1.1863 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 1.4595 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -1.1537 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 1.1443 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -0.8885 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -1.0893 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -0.7110 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 1.2710 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 2.9342 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 1.5934 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 1.6869 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -1.3044 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -3.0448 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.7305 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 3 1 0 11 2 1 0 12 4 1 0 13 12 2 0 13 11 1 0 14 5 1 0 14 1 1 0 15 6 1 0 16 7 1 0 17 8 1 0 18 9 1 0 18 5 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 4 1 0 5 25 1 6 6 26 1 6 7 27 1 1 8 28 1 1 9 29 1 1 30 10 1 0 31 10 1 0 32 10 1 0 33 15 1 0 34 16 1 0 35 17 1 0 M END > (1902) KBA_6GY9_A_600 > (1902) -585001.1500592163 $$$$ RDKit 3D 39 39 0 0 0 0 0 0 0 0999 V2000 3.0192 0.7078 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 -0.2821 -0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4943 0.1125 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -1.4193 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 0.5443 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6165 -0.0062 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -1.3166 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 1.8290 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -2.4156 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.4346 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.6268 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 0.8296 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -0.7331 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 1.3387 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 2.3554 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 -3.0423 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.3210 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 0.1485 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 -0.7349 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -1.0247 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -1.9536 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -0.2140 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -0.1604 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 0.7397 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -1.1612 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -1.7122 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -2.0555 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 1.6366 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 2.5878 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 2.2038 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -1.9056 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -3.2169 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 2.3458 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 1.0470 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 0.7626 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 1.8410 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.9778 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 3.0001 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -2.3924 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 4 1 0 10 3 1 0 10 2 1 0 11 1 1 0 12 5 1 0 12 3 1 0 13 3 2 0 14 10 1 0 15 14 1 0 15 11 1 0 16 9 1 0 17 1 1 0 18 1 1 0 2 19 1 6 20 4 1 0 21 4 1 0 5 22 1 6 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 8 1 0 31 9 1 0 32 9 1 0 33 11 1 0 34 11 1 0 35 14 1 0 36 14 1 0 37 15 1 0 38 15 1 0 39 16 1 0 M END > (1903) KBR_5EL2_B_201 > (1903) -471942.3513662197 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 6.6637 -1.2726 1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -0.4955 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 0.8368 0.9935 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 1.4436 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.7810 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 0.4044 -0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3760 0.7985 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.2214 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 1.3008 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 1.1562 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.9981 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -1.1503 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.0770 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -0.1813 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -1.4165 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -1.6525 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -2.7786 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 0.8922 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 0.7949 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -0.4384 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 1.9616 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 1.8938 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5616 0.6706 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 -0.4875 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 1.2084 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 2.4104 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 1.5889 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 -1.5765 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 1.7260 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 0.9247 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 0.0175 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 2.2650 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 1.9886 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -1.8340 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 -2.1080 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -2.2296 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 2.8997 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 2.7969 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6374 0.6353 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 -1.4485 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 6 4 1 0 6 7 1 6 8 6 1 0 9 8 2 0 10 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 10 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 14 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 19 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 15 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 M END > (1904) KC8_5OWS_B_1204 > (1904) -668821.1162782589 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 8.0108 1.6134 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 -0.8209 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 0.6307 0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7201 0.6567 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -0.1637 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.3767 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -1.0881 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.6888 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 0.6299 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.0671 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 0.4826 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 -0.4422 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4428 1.0783 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -1.8004 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -2.2184 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -1.2984 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -1.6544 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 0.5607 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 0.8736 1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 0.4507 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -0.3267 -0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6427 -0.1326 -0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -2.1958 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 0.9924 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9795 -0.1654 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9026 1.9639 1.1045 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 1.5941 -0.9979 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8741 1.3439 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 2.5883 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0805 1.6869 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 -1.1347 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 -0.7850 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 -1.5566 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 1.6345 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 0.5174 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 1.6784 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.8403 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -0.8851 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 -0.2579 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -1.3924 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 1.4165 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 1.5275 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5339 1.0680 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 -2.4828 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 -3.2563 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -2.6794 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 0.8329 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 -0.5553 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 1.1665 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -1.3516 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 0.7478 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 6 3 1 0 8 7 1 0 9 8 2 0 11 10 1 0 12 11 2 0 14 12 1 0 15 14 2 0 16 15 1 0 16 10 1 0 17 16 2 0 17 8 1 0 18 3 1 0 18 2 1 0 18 1 1 0 19 18 1 0 20 4 1 0 20 3 1 0 21 5 1 0 21 4 1 0 22 21 1 0 22 7 1 0 23 7 2 0 24 10 2 0 24 9 1 0 25 13 1 0 25 12 1 0 26 13 1 0 27 13 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 2 1 0 3 34 1 1 35 4 1 0 36 4 1 0 37 5 1 0 38 5 1 0 39 6 1 0 40 6 1 0 41 9 1 0 42 11 1 0 43 13 1 0 44 14 1 0 45 15 1 0 46 17 1 0 47 19 1 0 48 20 1 0 49 20 1 0 21 50 1 6 51 22 1 0 M END > (1905) KCD_6N4E_A_202 > (1905) -823535.9164492119 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -2.1143 -3.7494 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -3.0376 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -3.4918 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -4.5877 1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -2.8204 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -3.2366 -0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -1.7222 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 -1.2354 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 0.0685 -1.6215 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5313 0.6541 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 0.5783 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7938 1.0405 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 1.5700 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 1.6485 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 1.1973 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 1.2515 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3727 2.0407 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 1.5542 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 2.4588 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 0.1854 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 1.3084 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 0.1814 -1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 0.9857 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 2.1603 2.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -1.9017 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 1.0158 -0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 3.1814 -0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.2844 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -1.6166 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 0.6194 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 0.1911 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 1.9948 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 2.8658 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -3.3355 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -4.9278 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -4.0540 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -1.2378 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 0.1159 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 0.1605 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 1.9218 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 2.1922 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 3.5180 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 -0.5122 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 0.4890 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 2.2447 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3313 0.6238 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 2.4814 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -1.5485 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -2.1170 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -0.7732 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 2.3536 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 16 1 0 21 15 1 0 22 10 1 0 22 9 1 0 23 12 1 0 24 14 1 0 25 8 2 0 25 2 1 0 26 17 1 0 26 16 1 0 27 17 2 0 28 20 2 0 29 28 1 0 30 28 1 0 31 30 1 0 32 30 2 0 32 19 1 0 33 32 1 0 34 1 1 0 35 4 1 0 36 6 1 0 37 7 1 0 9 38 1 6 39 11 1 0 40 13 1 0 16 41 1 6 42 19 1 0 43 20 1 0 44 21 1 0 45 21 1 0 46 23 1 0 47 24 1 0 48 25 1 0 49 29 1 0 50 31 1 0 51 33 1 0 M END > (1906) KDH_3NG5_A_128 > (1906) -1052867.9207361091 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -4.0566 -2.3834 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 1.4949 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 -2.5247 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 -1.4973 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 2.3578 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 -0.3452 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 -0.1713 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 0.9944 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.1459 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 2.4632 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 3.8148 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 3.5654 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 1.4010 -0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -1.2080 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -1.4188 -0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 2.5392 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.1677 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -1.0895 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -1.4802 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -2.7621 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -3.7429 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -3.3351 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -2.0146 -0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 -0.1171 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 4.4238 -0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 0.1174 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.3871 1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -0.5368 2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -1.0289 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -3.1732 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -3.4291 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 -1.6250 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 0.4508 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 1.7905 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 4.3407 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 0.4774 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -3.0404 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -4.7900 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -3.9983 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 0.5894 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 5.4123 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -0.7010 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.4962 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -0.0942 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -1.8196 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 2 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 5 1 0 11 10 2 0 12 5 2 0 13 10 1 0 13 2 1 0 14 7 2 0 14 1 1 0 16 2 2 0 17 2 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 23 18 1 0 23 15 1 0 24 17 1 0 24 15 2 0 25 12 1 0 25 11 1 0 26 9 1 0 27 26 1 0 28 27 1 0 29 26 2 0 29 14 1 0 30 1 1 0 31 3 1 0 32 4 1 0 33 6 1 0 34 8 1 0 35 11 1 0 36 13 1 0 37 20 1 0 38 21 1 0 39 22 1 0 40 24 1 0 41 25 1 0 42 28 1 0 43 28 1 0 44 28 1 0 45 29 1 0 M END > (1907) KF1_6N7C_A_1201 > (1907) -809311.3724155029 $$$$ RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 3.7854 0.5620 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 2.7283 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -0.6671 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -0.8927 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.4120 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -2.1735 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -2.4108 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -3.7813 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -1.6664 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -0.2751 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 0.9025 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -3.3256 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -1.4384 0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 1.5421 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 0.9922 0.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -2.7679 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 1.4273 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 3.5951 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 3.0499 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 1.7102 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -4.2753 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 0.0968 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -0.2769 -1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 0.6074 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 1.1803 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 2.3902 0.8472 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 2.6146 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 1.3209 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 3.1180 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -1.4376 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -4.3920 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -1.0638 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -0.4786 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 4.6627 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 3.6178 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 -5.2422 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 1.5342 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 0.8467 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 0.0854 -3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 0.7805 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 3.4927 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 2.0811 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 6 4 1 0 7 6 1 0 8 7 2 0 9 5 1 0 10 5 1 0 11 5 2 0 12 6 2 0 13 9 1 0 13 7 1 0 14 1 1 0 15 10 2 0 16 9 2 0 17 11 1 0 17 2 2 0 18 2 1 0 19 18 2 0 20 19 1 0 20 15 1 0 20 11 1 0 21 12 1 0 21 8 1 0 22 4 2 0 23 22 1 0 24 23 1 0 25 1 1 0 26 25 2 0 27 26 1 0 27 14 1 0 28 22 1 0 28 14 2 0 29 2 1 0 30 3 1 0 31 8 1 0 32 10 1 0 33 13 1 0 34 18 1 0 35 19 1 0 36 21 1 0 37 24 1 0 38 24 1 0 39 24 1 0 40 25 1 0 41 27 1 0 42 28 1 0 M END > (1908) KF4_6N7D_A_1201 > (1908) -805515.5929618303 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -2.9882 -0.7780 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 0.4449 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7384 0.8411 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.1335 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 0.0421 -1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.5713 -0.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -2.5890 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -2.8807 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -1.8487 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -2.0653 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -0.9641 0.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 -1.0866 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 2.0100 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 0.9850 1.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 0.3328 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.4551 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 1.4091 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 -0.3936 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -0.3278 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -1.2616 1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 -1.3911 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 0.6227 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 0.6782 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 1.8713 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 1.4922 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 2.3738 -1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 3.2103 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -2.5971 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -1.6107 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.3372 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.8629 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -3.8786 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.9006 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -0.8512 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -2.1689 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -2.9694 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 -1.6887 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 2.1574 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 2.5274 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -0.4986 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 1.2494 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 2.0594 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -1.1414 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -2.2707 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -1.5442 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -0.5223 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 2.7317 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 2.0632 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 1.7103 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 3.8968 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 3.7827 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 2.6313 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 3 1 0 6 1 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 4 1 0 11 1 1 0 12 6 1 0 12 5 2 0 13 3 1 0 14 4 2 0 14 2 1 0 15 4 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 19 1 0 23 22 1 0 24 23 1 0 25 22 2 0 25 17 1 0 26 25 1 0 27 26 1 0 28 7 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 15 1 0 41 15 1 0 42 17 1 0 43 18 1 0 44 21 1 0 45 21 1 0 46 21 1 0 47 24 1 0 48 24 1 0 49 24 1 0 50 27 1 0 51 27 1 0 52 27 1 0 M END > (1909) KFY_6N8X_A_301 > (1909) -777710.2179355313 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 2.9871 0.7790 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 -0.4438 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -0.8433 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -0.1278 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 -0.0470 -1.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 1.5696 -0.9324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 2.5906 -2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 2.8835 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 1.8512 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 2.0695 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 0.9680 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 1.0822 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -2.0129 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9809 1.3584 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -0.3241 2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -0.4502 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -1.4057 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 0.3964 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 0.3267 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 1.2585 1.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 1.3836 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -0.6252 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 -0.6844 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -1.8798 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -1.4923 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 -2.3750 -1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -3.2072 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 3.3390 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 2.5973 -3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 1.6127 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 2.8671 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 3.8811 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 1.9012 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.8539 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 2.1755 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 2.9729 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 1.6821 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 -2.1633 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -2.5286 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.5099 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -1.2385 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -2.0542 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 1.1455 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 2.2623 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9241 1.5359 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 0.5131 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 -1.7222 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 -2.7388 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -2.0715 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -3.8934 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -3.7803 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -2.6247 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 5 3 1 0 6 1 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 4 1 0 11 1 1 0 12 6 1 0 12 5 2 0 13 3 1 0 14 4 2 0 14 2 1 0 15 4 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 19 1 0 23 22 1 0 24 23 1 0 25 22 2 0 25 17 1 0 26 25 1 0 27 26 1 0 28 7 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 12 1 0 38 13 1 0 39 13 1 0 40 15 1 0 41 15 1 0 42 17 1 0 43 18 1 0 44 21 1 0 45 21 1 0 46 21 1 0 47 24 1 0 48 24 1 0 49 24 1 0 50 27 1 0 51 27 1 0 52 27 1 0 M END > (1910) KFY_6N8Y_A_301 > (1910) -777710.309313195 $$$$ RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 2.1685 -1.4654 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 -1.0373 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1622 -1.4322 0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0559 -2.9327 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 -0.8002 -0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 0.4973 0.5003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1146 0.8863 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 1.1639 -0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8915 2.5578 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 0.5975 -0.4786 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0722 1.0907 0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 0.8951 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 0.2624 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 -0.3735 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -1.4113 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -1.5148 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.0727 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -3.1404 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.3127 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -3.4328 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 0.8220 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 0.4374 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.9288 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 2.8145 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.9335 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 1.3518 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -1.4298 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 0.1245 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 2 0 15 1 1 0 2 16 1 1 3 17 1 1 18 4 1 0 19 4 1 0 20 4 1 0 6 21 1 1 22 7 1 0 8 23 1 6 24 9 1 0 10 25 1 6 26 12 1 0 27 14 1 0 28 14 1 0 M END > (1911) KG1_6F5W_A_417 > (1911) -456775.6712006252 $$$$ RDKit 3D 45 45 0 0 0 0 0 0 0 0999 V2000 1.0753 -2.5708 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -1.7697 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -0.7424 -0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4157 1.3608 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 0.2611 -1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.3984 0.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4597 -2.3423 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -0.3184 0.7871 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9351 -0.8996 1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 0.7655 -0.2773 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6566 0.2364 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 1.3181 -0.7307 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0093 1.9862 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 2.9684 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 2.4017 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 1.9248 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8384 -1.8374 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 -0.5757 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 0.0821 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -2.9037 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -2.3795 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -1.2448 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.2926 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 1.1474 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 2.1189 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -1.9114 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -2.4694 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 0.1312 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5109 -0.9415 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 1.5700 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -0.1643 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 1.9919 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 3.6495 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 3.5174 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 3.1873 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 1.5808 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 2.7694 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 1.1641 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -1.5924 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -2.3406 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -2.5218 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 0.1294 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 -0.8311 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 0.3081 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -0.6319 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 12 5 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 4 1 0 18 17 1 0 19 18 1 0 19 4 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 24 4 1 0 25 4 1 0 6 26 1 6 27 7 1 0 8 28 1 1 29 9 1 0 10 30 1 1 31 11 1 0 12 32 1 6 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 19 1 0 45 19 1 0 M END > (1912) KGM_4BUQ_A_201 > (1912) -604302.6119148171 $$$$ RDKit 3D 45 45 0 0 0 0 0 0 0 0999 V2000 -1.0769 -2.5689 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.7692 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -0.7422 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4167 1.3617 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 0.2612 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.3985 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4602 -2.3426 -1.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.3189 -0.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9360 -0.9003 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 0.7652 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6556 0.2363 1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.3181 0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0097 1.9854 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 2.9685 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 2.4028 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 1.9250 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -1.8399 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -0.5769 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 0.0837 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -2.9023 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -2.3800 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -1.2441 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -0.2921 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 1.1472 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 2.1203 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -1.9116 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -2.4690 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 0.1308 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -0.9423 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 1.5695 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -0.1650 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.9924 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 3.6478 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 3.5194 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 3.1892 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 1.5826 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 2.7690 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 1.1636 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -1.5962 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7968 -2.3452 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 -2.5221 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 0.1259 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -0.8317 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 0.3111 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -0.6294 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 12 5 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 4 1 0 18 17 1 0 19 18 1 0 19 4 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 24 4 1 0 25 4 1 0 6 26 1 1 27 7 1 0 8 28 1 6 29 9 1 0 10 30 1 6 31 11 1 0 12 32 1 1 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 17 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 19 1 0 45 19 1 0 M END > (1913) KGM_4XOE_A_301 > (1913) -604298.3770909033 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 4.8460 0.3270 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 -0.2504 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 -1.7795 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -2.3700 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -2.2968 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -1.6455 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -0.2092 0.9454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.5192 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 0.0146 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 1.8014 0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.5545 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 3.8307 -0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 2.1694 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 0.8944 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 0.4774 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 1.1431 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 0.7804 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -0.2540 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 -0.6886 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 -1.0164 1.0533 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -1.7835 -0.9161 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 0.2468 -0.6652 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -0.9191 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.5515 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 1.4107 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 0.0588 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 0.1408 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 0.0698 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -2.0828 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -2.0862 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -2.0089 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -3.4559 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -3.3817 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -2.0512 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -1.8973 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -2.0188 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -1.0156 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 4.4617 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 4.1991 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 1.9491 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 1.2959 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -1.7132 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -1.0568 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 19 1 0 22 19 1 0 23 18 1 0 24 23 2 0 24 15 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 6 1 0 36 6 1 0 37 9 1 0 38 12 1 0 39 12 1 0 40 16 1 0 41 17 1 0 42 23 1 0 43 24 1 0 M END > (1914) KK3_4QAC_D_304 > (1914) -739609.0542800961 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 5.2698 -0.8350 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2995 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 -0.7917 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 0.3997 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 1.5946 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 1.5397 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 0.4176 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -0.8368 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -1.2495 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 -0.3469 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -0.7950 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -2.1568 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -3.0508 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -2.6066 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 1.4564 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 0.1107 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 1.4329 -0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 1.8094 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 0.8186 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 -0.2413 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 2.2509 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -1.8260 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 0.2104 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 2.5264 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 2.4464 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -1.5629 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.6881 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -2.4879 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -4.1046 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -3.3058 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 2.7959 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 2.6784 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 1.6574 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 3.0645 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 7 2 0 16 11 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 16 2 0 21 17 1 0 22 1 1 0 23 2 1 0 24 5 1 0 25 6 1 0 26 8 1 0 27 10 1 0 28 12 1 0 29 13 1 0 30 14 1 0 31 18 1 0 32 21 1 0 33 21 1 0 34 21 1 0 M END > (1915) KK7_6E2M_B_1001 > (1915) -582985.1892296774 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 -0.4066 -1.7857 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -1.8330 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -0.6980 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 -0.7765 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -2.0075 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 -3.1372 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -3.0578 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6245 2.3681 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 1.5357 0.7784 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 0.3002 0.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.3814 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 1.7056 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.7116 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -1.1246 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -2.4302 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.1577 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 -0.5583 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -1.9274 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -2.8112 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 0.4590 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 2.3073 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 0.4245 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 0.2592 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4456 1.1067 -0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 2.1782 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 2.4583 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 1.5657 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 1.9391 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 3.2869 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -2.6723 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.2265 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -2.0517 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -4.0894 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -3.9395 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 3.4349 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.8824 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -2.2958 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -3.8800 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 2.5107 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 -0.5882 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 2.8370 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 3.3478 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.7350 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 1.2163 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 1.8551 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 4.1547 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 3.4736 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 4 1 0 12 8 1 0 12 11 1 0 13 1 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 15 1 0 20 13 2 0 21 12 1 0 22 17 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 22 1 0 27 26 2 0 28 21 1 0 29 28 1 0 29 21 1 0 30 1 1 0 31 3 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 8 1 0 36 16 1 0 37 18 1 0 38 19 1 0 39 21 1 0 40 23 1 0 41 25 1 0 42 26 1 0 43 27 1 0 44 28 1 0 45 28 1 0 46 29 1 0 47 29 1 0 M END > (1916) KK8_6E2N_B_1001 > (1916) -786756.6447542823 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -2.6763 -2.8618 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -1.5647 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 0.5006 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -0.3798 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 0.0459 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 1.3264 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -0.0153 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -1.2897 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -0.9950 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0502 -2.2772 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 2.1959 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 1.8082 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 -1.3274 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.1109 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 1.8006 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.1352 1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 1.7620 0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.8344 0.4904 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.5269 -3.6225 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -2.7430 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 -3.2148 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.5992 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -0.2126 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 0.6921 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -1.8762 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -1.8754 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -0.3794 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -0.4218 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -2.8422 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -2.9027 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 -2.0479 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 3.1956 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 2.4742 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -1.9758 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 2.7395 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 2 0 5 4 1 0 6 5 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 12 11 2 0 12 3 1 0 13 2 1 0 14 13 1 0 14 3 2 0 15 6 1 0 18 17 2 0 18 16 2 0 18 15 1 0 18 7 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 5 1 0 23 7 1 0 24 7 1 0 25 8 1 0 26 8 1 0 27 9 1 0 28 9 1 0 29 10 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 15 1 0 M END > (1917) KMG_5W2S_A_505 > (1917) -741082.9140013426 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 4.1918 -0.6919 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 0.5038 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.4759 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -0.7574 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.9485 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -1.9082 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.6865 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 1.5271 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 0.2861 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -0.0127 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -1.3471 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -1.6663 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -0.6560 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 0.6727 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 0.9918 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.8294 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 2.8392 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 -1.0099 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 2.6991 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -3.0844 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 1.6640 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -0.6633 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.8947 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -2.1369 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -2.6932 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 1.4626 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 2.0260 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 -0.2214 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 3.3855 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -2.9280 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 2.3908 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 13 1 0 19 8 1 0 20 6 1 0 21 2 1 0 22 1 1 0 23 5 1 0 24 11 1 0 25 12 1 0 26 14 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 M END > (1918) KMP_4REL_A_1001 > (1918) -646148.3309761835 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.1913 -0.6928 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 0.5032 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 0.4760 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 -0.7571 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -1.9486 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -1.9089 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 1.6869 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 1.5278 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.2870 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -0.0118 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -1.3463 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -1.6662 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.6564 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.6724 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.9922 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -0.8287 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 2.8393 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 -1.0108 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 2.6999 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -3.0854 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 1.6631 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 -0.6646 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -2.8944 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -2.1357 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -2.6931 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 1.4619 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 2.0264 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 -0.2227 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 3.3864 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 -2.9295 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 2.3902 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 13 1 0 19 8 1 0 20 6 1 0 21 2 1 0 22 1 1 0 23 5 1 0 24 11 1 0 25 12 1 0 26 14 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 M END > (1919) KMP_6M8B_A_501 > (1919) -646148.4540565065 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 4.8230 -0.8071 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -0.3838 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 0.9698 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 1.9003 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.4841 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 0.1243 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -0.3386 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.3759 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -1.6538 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -1.7831 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.5695 -0.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -0.3975 -0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4333 0.8926 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 1.2167 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9881 2.6737 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 3.1961 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 0.2523 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0155 0.5739 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 -1.1865 0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1278 -2.0478 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -1.4860 0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6777 -2.7664 -0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -1.8568 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -1.1109 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 1.3000 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 2.9561 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 2.2145 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.4159 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -0.5120 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 1.1325 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 3.2861 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 2.7262 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 2.5694 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 0.3433 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 -0.1684 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -1.3059 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -2.9462 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 -1.4313 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -2.9367 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 14 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 19 1 0 21 12 1 0 22 21 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 8 1 0 12 29 1 6 14 30 1 6 31 15 1 0 32 15 1 0 33 16 1 0 17 34 1 1 35 18 1 0 19 36 1 6 37 20 1 0 21 38 1 1 39 22 1 0 M END > (1920) KOT_3G2H_A_998 > (1920) -680723.4764871075 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 3.6921 1.3797 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.1652 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -0.1448 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -1.1918 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 -0.9809 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -2.9006 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 2.2926 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 3.5432 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 3.7398 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 2.6350 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 0.1241 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -1.1545 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 0.0342 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 4.4009 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 0.3155 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -2.5440 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 1.3463 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 -0.9918 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -2.1280 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 3.6587 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -2.5141 1.0213 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -2.4467 -1.1066 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -4.2277 -0.1690 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 -2.2112 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 1.1642 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 2.2302 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 2.3832 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -0.3033 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -1.8265 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 4.7459 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 2.7287 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -1.2677 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 0.8577 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 0.4937 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 -0.9598 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 -3.0159 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 4.1345 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 2 1 0 9 8 1 0 10 9 2 0 13 12 2 0 13 11 1 0 14 8 2 0 15 5 2 0 15 1 1 0 16 6 1 0 16 4 1 0 17 11 1 0 17 10 1 0 18 11 2 0 19 18 1 0 20 14 1 0 20 7 2 0 21 6 1 0 22 6 1 0 23 6 1 0 24 19 2 0 24 12 1 0 25 17 2 0 26 25 1 0 26 8 1 0 26 7 1 0 27 1 1 0 28 3 1 0 29 5 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 18 1 0 36 19 1 0 37 20 1 0 M END > (1921) KQE_6S11_A_502 > (1921) -807711.1269717674 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.4979 -2.4628 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 1.0430 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -0.0616 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 1.6601 -0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 2.1821 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 0.3623 -0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 2.2714 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -0.3814 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 1.0665 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -0.0914 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 1.0213 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 2.0724 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -0.1091 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -1.4761 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -2.2625 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -1.6542 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -1.2281 -0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -1.3098 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 -3.0186 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.2349 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -3.0840 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 3.0596 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 3.2111 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 3.1124 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -1.8544 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -3.3233 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -2.2339 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -1.9700 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.3120 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 -1.7063 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 2 1 0 6 4 1 0 7 5 2 0 8 6 1 0 9 7 1 0 10 9 2 0 10 3 1 0 11 9 1 0 12 11 1 0 12 4 2 0 13 11 2 0 13 6 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 3 1 0 17 1 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 5 1 0 23 7 1 0 24 12 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 18 1 0 29 18 1 0 30 18 1 0 M END > (1922) KQK_6S17_A_511 > (1922) -497944.58962597686 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -2.2683 0.3875 -2.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 1.0137 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 1.2619 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 1.9163 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 2.2914 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 2.0157 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 1.3752 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 1.1726 0.6765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0655 2.1752 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 -0.2634 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -1.2501 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.3620 2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -1.9976 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -2.8842 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.1574 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -1.3253 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -2.2600 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -1.5569 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 -0.7373 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -0.6233 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 0.2648 1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 0.0931 -0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 0.7274 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 1.5249 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 0.9505 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 2.1364 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 2.8052 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 2.3100 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 1.3700 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 2.0749 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 3.1921 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 2.0023 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -0.4467 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -0.3855 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -1.7688 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -3.7452 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -3.2135 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -1.2353 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -2.9090 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -1.6478 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 0.5583 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 0.2258 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 20 1 0 22 19 1 0 23 22 1 0 23 21 1 0 24 23 2 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 8 29 1 1 30 9 1 0 31 9 1 0 32 9 1 0 33 10 1 0 34 10 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 21 1 0 42 22 1 0 M END > (1923) KQS_5ADZ_C_888 > (1923) -697878.5438544591 $$$$ RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.5369 -1.8133 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -2.2707 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -2.7899 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 0.5893 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 2.8402 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 2.7231 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 1.4205 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 1.1578 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.0312 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -1.3587 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 -2.3001 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -1.9163 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -0.4869 0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 -0.3361 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -0.0673 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 1.8007 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 1.4300 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 0.1806 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -0.7132 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 0.3623 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 -2.2004 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -2.9340 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -1.5571 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -2.4371 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 -3.8125 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 3.8081 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 3.5848 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 3.0709 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -1.5523 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -3.3156 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.6244 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 0.7260 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -0.7901 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 -0.8176 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 11 10 2 0 12 11 1 0 13 4 1 0 13 1 1 0 14 13 1 0 15 10 1 0 15 8 2 0 16 5 1 0 16 4 2 0 17 9 2 0 18 17 1 0 18 15 1 0 19 18 1 0 19 12 2 0 20 7 2 0 20 4 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 5 1 0 27 6 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 12 1 0 32 14 1 0 33 14 1 0 34 14 1 0 M END > (1924) KQW_6S14_A_507 > (1924) -546539.7195428353 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.5468 -1.4637 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -1.2363 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -1.3349 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -2.4572 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -2.2587 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -1.7012 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -0.0666 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 2.1650 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.2668 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 1.0740 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 1.0398 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 2.0954 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 0.3316 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -0.1145 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 1.0250 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 1.6734 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 -0.4226 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -0.0813 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -1.8577 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -1.7170 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -0.3453 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -2.0153 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -3.1266 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -2.2135 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -2.9678 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -3.3142 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -2.3182 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 3.0328 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 3.2078 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 3.1262 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 2.2467 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 1 0 5 1 2 0 6 5 1 0 7 2 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 2 0 14 13 2 0 14 11 1 0 14 1 1 0 15 8 1 0 15 7 2 0 16 13 1 0 16 12 1 0 17 13 1 0 17 6 2 0 18 10 2 0 18 7 1 0 19 1 1 0 20 3 1 0 21 3 1 0 22 3 1 0 23 4 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 8 1 0 29 9 1 0 30 12 1 0 31 16 1 0 M END > (1925) KQZ_6S1H_A_504 > (1925) -487907.4503855181 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 -1.9170 1.1685 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -0.2034 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -1.3599 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -2.5413 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 0.7924 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -3.3774 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -2.7979 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 1.7289 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -2.5486 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 1.3892 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -1.4225 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -0.6021 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -1.1909 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.5667 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 1.5999 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 3.7001 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 3.2131 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.8192 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 2.9200 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.8170 -0.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -0.3346 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 -1.4668 0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 1.0260 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -1.2749 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -3.4536 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -4.4516 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -3.4201 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.7562 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -3.4764 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 2.3892 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 1.4753 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 0.7819 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.9865 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -0.5644 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -3.0076 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 4.7636 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.8674 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 7 6 2 0 8 1 1 0 9 4 1 0 9 3 2 0 10 5 1 0 11 7 1 0 12 11 2 0 12 5 1 0 13 12 1 0 14 13 2 0 14 6 1 0 15 5 1 0 17 16 2 0 18 17 1 0 18 1 1 0 19 16 1 0 19 15 2 0 20 8 2 0 21 20 1 0 21 2 1 0 22 21 1 0 22 4 2 0 23 18 2 0 23 15 1 0 24 3 1 0 25 4 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 10 1 0 33 11 1 0 34 13 1 0 35 14 1 0 36 16 1 0 37 17 1 0 M END > (1926) KR8_6S1I_B_505 > (1926) -618350.6925199388 $$$$ RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 1.7386 -1.5784 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -2.6948 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -2.5318 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 0.1892 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 -0.5717 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 0.5251 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.3361 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -1.2209 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 -1.7914 -0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6190 1.0962 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 3.2599 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 2.8930 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 1.5217 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 1.0085 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 1.7090 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -2.4502 0.6140 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 2.3870 0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 0.9022 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 -0.3166 -0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -1.3785 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.6268 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.6043 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -3.6830 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -3.3823 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -0.3290 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -0.7579 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 1.5320 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 0.4827 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -1.7043 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -1.3637 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -2.5372 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 4.2992 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 3.6233 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 2.7668 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 5 1 0 6 4 1 0 7 1 1 0 8 4 1 0 9 8 1 0 9 5 1 0 10 4 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 7 2 0 15 14 1 0 16 9 1 0 17 11 1 0 17 10 2 0 18 15 2 0 19 18 1 0 19 7 1 0 20 19 1 0 20 3 2 0 21 13 2 0 21 10 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 8 1 0 30 8 1 0 9 31 1 6 32 11 1 0 33 12 1 0 34 15 1 0 M END > (1927) KRK_6S1J_A_501 > (1927) -608879.0011734681 $$$$ RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 2.6578 -0.3950 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 1.8469 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 2.0340 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 0.8765 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 0.9354 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 2.0562 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -0.1502 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 0.6532 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 1.7247 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 0.4115 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -0.2673 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -1.5451 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -1.6304 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -1.9008 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 -1.5646 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -2.2647 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -0.3335 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 2.6851 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 3.0172 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 3.0939 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -1.9907 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -2.4010 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -2.4844 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.9444 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -2.4524 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -2.0889 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 -3.3424 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 2 1 0 8 1 2 0 9 6 2 0 10 9 1 0 10 7 1 0 11 10 1 0 12 7 1 0 13 1 1 0 14 13 1 0 15 11 2 0 16 15 1 0 16 12 2 0 17 4 2 0 17 1 1 0 18 2 1 0 19 3 1 0 20 6 1 0 21 12 1 0 22 13 1 0 23 14 1 0 24 14 1 0 25 14 1 0 26 15 1 0 27 16 1 0 M END > (1928) KRQ_6S1B_A_507 > (1928) -473266.1915851414 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 2.8106 -2.5477 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -1.8904 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -0.4265 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 0.2841 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 1.6599 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 2.3549 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 3.7057 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 1.6658 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 0.2730 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -0.3484 1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -2.5409 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 -1.8207 -1.1095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1120 -0.5181 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -1.6047 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -1.2443 -0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7387 0.0263 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.1463 0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8286 2.3861 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 1.0791 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -0.2416 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -1.3878 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 2.2200 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 4.0699 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 2.1902 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -1.3177 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -2.5002 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -0.7453 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 0.0286 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -0.8328 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -2.5382 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -1.9374 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 1.1757 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 2.3936 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 2.3801 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 3.2831 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 1.1500 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 1.9250 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -0.3209 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -0.2887 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -2.3519 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 -1.3599 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 1 0 21 15 1 0 22 5 1 0 23 7 1 0 24 8 1 0 25 10 1 0 12 26 1 6 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 15 31 1 6 17 32 1 1 33 18 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 M END > (1929) KRS_4YCU_A_601 > (1929) -626631.8181629733 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -2.8015 -2.5511 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -1.8930 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -0.4291 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 0.2823 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 1.6581 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 2.3525 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 3.7034 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 1.6626 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 0.2697 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 -0.3524 -1.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -2.5427 0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -1.8215 1.1146 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1125 -0.5188 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -1.6059 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.2386 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7347 0.0358 0.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 1.1504 -0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8141 2.3960 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 1.0807 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -0.2449 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -1.3845 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 2.2187 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 4.0672 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 2.1864 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -1.3219 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -2.5002 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -0.7461 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 0.0291 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -0.8379 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -2.5413 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -1.9264 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 1.1733 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 2.3993 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 3.2888 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 2.4026 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 1.1587 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 1.9220 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -0.3253 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -0.2993 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -2.3520 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -1.3497 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 1 0 21 15 1 0 22 5 1 0 23 7 1 0 24 8 1 0 25 10 1 0 12 26 1 1 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 15 31 1 1 17 32 1 6 33 18 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 M END > (1930) KRS_5ELO_D_602 > (1930) -626631.0233122824 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 2.8133 -2.5466 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -1.8892 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -0.4252 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 0.2861 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 1.6619 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 2.3561 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 3.7069 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 1.6663 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.2736 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -0.3485 1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -2.5394 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.8190 -1.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1097 -0.5156 -1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -1.6047 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -1.2497 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7440 0.0164 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 1.1425 0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8342 2.3763 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 1.0823 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -0.2319 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 -1.3866 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 2.2227 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 4.0706 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 2.1902 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -1.3174 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -2.4976 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -0.7419 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.0308 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -0.8311 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -2.5380 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 -1.9490 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 1.1747 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 3.2773 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 2.3724 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 2.3734 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 1.1469 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 1.9341 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -0.3069 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -0.2725 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -2.3462 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 -1.3657 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 1 0 21 15 1 0 22 5 1 0 23 7 1 0 24 8 1 0 25 10 1 0 12 26 1 6 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 15 31 1 6 17 32 1 1 33 18 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 M END > (1931) KRS_6AQG_B_602 > (1931) -626631.7421593778 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 2.8025 2.5523 -0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 1.8931 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 0.4292 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.2837 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.6595 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -2.3524 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -3.7034 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 -1.6609 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -0.2681 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 0.3556 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 2.5415 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 1.8193 1.1132 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1104 0.5159 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 1.6052 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.2402 0.2490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7386 -0.0320 0.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -1.1495 -0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8181 -2.3923 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 -1.0833 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 0.2393 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 1.3831 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -2.2213 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -4.0659 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -2.1836 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 1.3247 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 2.4969 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 0.7422 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 -0.0327 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8366 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 2.5406 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 1.9310 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -1.1735 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -2.3953 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -2.3951 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -3.2871 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -1.1581 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 -1.9274 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 0.3177 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 0.2904 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 2.3485 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 1.3518 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 20 1 0 21 15 1 0 22 5 1 0 23 7 1 0 24 8 1 0 25 10 1 0 12 26 1 1 27 13 1 0 28 13 1 0 29 14 1 0 30 14 1 0 15 31 1 1 17 32 1 6 33 18 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 M END > (1932) KRS_6NS0_A_602 > (1932) -626630.1305756781 $$$$ RDKit 3D 41 45 0 0 0 0 0 0 0 0999 V2000 -3.8086 -1.5965 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 -1.8487 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -1.2881 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 -1.8032 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 -1.8115 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 -0.7989 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -1.1412 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 0.5381 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 1.2439 0.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 2.5345 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.1790 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 2.4861 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 3.1806 0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 1.0918 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.0420 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -0.0977 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -1.1226 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -1.1157 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -1.9235 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -1.3572 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -0.2337 -0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -0.0611 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 0.9062 -0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 0.8668 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.5589 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -2.2438 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -2.9200 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -1.3636 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9119 -1.6086 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -0.1993 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -2.8183 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 -1.1772 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 -2.7524 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 3.1549 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 2.7143 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 4.1597 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -1.8836 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -2.8085 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -1.6717 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 0.3622 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 1.6290 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 8 1 0 15 14 1 0 15 7 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 18 2 0 22 21 1 0 23 22 1 0 24 23 2 0 24 16 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 10 1 0 35 13 1 0 36 13 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 24 1 0 M END > (1933) KS1_4QMW_A_401 > (1933) -653908.9928335208 $$$$ RDKit 3D 41 45 0 0 0 0 0 0 0 0999 V2000 -3.8120 -1.5931 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -1.8456 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 -1.2897 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 -1.8080 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -1.8118 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 -0.7989 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.1411 -0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 0.5379 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 1.2437 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 2.5342 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 3.1786 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 2.4858 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 3.1802 0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 1.0918 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -0.0419 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -0.0974 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.1232 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -1.1161 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 -1.9246 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -1.3577 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 -0.2331 -0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 -0.0605 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 0.9077 -0.9893 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 0.8681 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -0.5546 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -2.2385 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -2.9169 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -1.3578 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9072 -1.6114 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 -0.2008 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 -2.8247 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -1.1858 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -2.7521 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 3.1544 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 2.7137 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 4.1588 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -1.8850 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -2.8106 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 -1.6724 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 0.3632 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.6311 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 12 2 0 14 8 1 0 15 14 1 0 15 7 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 18 2 0 22 21 1 0 23 22 1 0 24 23 2 0 24 16 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 10 1 0 35 13 1 0 36 13 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 24 1 0 M END > (1934) KS1_5O2B_B_501 > (1934) -653908.9250439699 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -3.3582 2.8425 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 1.6700 0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0177 0.5688 -0.4282 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3590 0.9179 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 1.2195 -0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7770 2.1958 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -0.1470 0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3450 -1.1107 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 -0.7507 0.2923 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5753 -1.9005 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 -1.8046 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.6311 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 0.0974 0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.7620 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 -1.9688 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -1.8779 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -0.3767 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 -1.2984 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -0.9255 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 0.3665 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 0.7518 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 1.2790 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 0.9174 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 3.4632 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.8437 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 0.4341 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 1.8390 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 1.0878 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 1.8118 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 0.0063 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 -0.6155 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 -2.8448 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5324 -1.9168 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 -0.9010 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -2.6541 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -2.2985 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -1.6441 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 0.3042 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 1.8318 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0691 0.3954 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 2.2859 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 1.6280 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 3 1 0 10 9 1 0 11 10 1 0 12 7 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 2 0 23 17 1 0 24 1 1 0 2 25 1 1 3 26 1 6 27 4 1 0 5 28 1 6 29 6 1 0 7 30 1 1 9 31 1 1 32 10 1 0 33 10 1 0 34 11 1 0 35 16 1 0 36 18 1 0 37 19 1 0 38 21 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 23 1 0 M END > (1935) KS2_5LRD_A_901 > (1935) -705433.874193364 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -6.7359 1.4028 -0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 1.6460 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 0.5636 -0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6589 -0.7449 0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9557 -1.2324 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 1.0619 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.1685 -0.5563 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2074 -1.1753 0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2622 -2.0895 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -1.7722 0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7890 -2.9300 0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 0.7957 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 2.0851 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 2.3130 0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 1.1437 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 0.1745 -0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 0.9014 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -0.3471 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 -0.5883 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -1.8589 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 -2.0638 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -1.0095 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 0.2330 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 0.4782 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 1.7497 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 1.9602 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 0.4833 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 1.7175 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 2.6061 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 0.3595 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 -0.5433 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 -2.1442 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -0.0491 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.9759 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.6243 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 -2.0138 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 -3.4877 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.8036 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.1511 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -2.6663 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 -3.0387 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 -1.1894 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 1.0472 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 2.5571 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 2.9267 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 19 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 17 1 0 27 1 1 0 28 2 1 0 29 2 1 0 3 30 1 6 4 31 1 1 32 5 1 0 7 33 1 6 8 34 1 1 35 9 1 0 10 36 1 6 37 11 1 0 38 13 1 0 39 18 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 25 1 0 45 26 1 0 M END > (1936) KS3_5LRE_A_901 > (1936) -777226.0389178514 $$$$ RDKit 3D 56 63 0 0 0 0 0 0 0 0999 V2000 -4.9960 0.7316 -0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 1.2893 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 2.4336 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 3.0219 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 0.6849 -0.7533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7013 -0.3156 -1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 0.1260 0.6379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4802 1.2421 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.3275 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 -0.9248 0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -0.7156 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 0.4575 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 1.7603 0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 2.0583 0.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5639 1.7455 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 2.5945 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 3.9792 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 4.5638 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 3.7953 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 2.4164 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 1.8052 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.4338 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.8040 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.1436 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -0.4229 -0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.9800 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -3.1504 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -2.5046 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 -1.9552 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -2.9591 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -2.2845 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -3.0031 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -4.3423 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -5.0458 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -4.3771 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 3.2215 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 2.3499 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 3.9465 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -0.5208 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 0.5391 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -0.7238 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -1.0802 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 3.0982 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 2.6354 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 1.3075 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 4.5847 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 5.6413 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 4.2932 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 1.8092 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 -3.7370 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -3.8194 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -3.0130 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -2.5233 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -4.8516 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 -6.1210 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -4.9430 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 5 6 1 6 7 5 1 0 8 7 1 0 7 9 1 1 10 7 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 15 5 1 0 16 13 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 22 12 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 23 1 0 27 26 1 0 28 27 1 0 28 24 1 0 29 26 2 0 29 11 1 0 30 29 1 0 31 30 2 0 31 10 1 0 32 31 1 0 33 30 1 0 34 33 2 0 35 34 1 0 35 32 2 0 36 4 1 0 37 4 1 0 38 4 1 0 39 6 1 0 40 9 1 0 41 9 1 0 42 9 1 0 14 43 1 1 44 15 1 0 45 15 1 0 46 17 1 0 47 18 1 0 48 19 1 0 49 20 1 0 50 27 1 0 51 27 1 0 52 28 1 0 53 32 1 0 54 33 1 0 55 34 1 0 56 35 1 0 M END > (1937) KSA_4WSQ_B_404 > (1937) -993402.9591821859 $$$$ RDKit 3D 56 63 0 0 0 0 0 0 0 0999 V2000 4.9972 -0.7314 -0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -1.2887 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -2.4325 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -3.0212 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -0.6842 -0.7521 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7031 0.3155 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -0.1245 0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4803 -1.2405 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.3306 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 0.9256 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 0.7158 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -0.4576 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -1.7602 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.0575 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5651 -1.7449 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -2.5949 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -3.9797 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -4.5648 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 -3.7968 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 -2.4179 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.8062 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -0.4346 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 0.8029 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 1.1419 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 0.4207 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 1.9793 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 3.1492 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 2.5028 -0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 1.9551 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 2.9593 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 2.2852 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 3.0039 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 4.3425 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 5.0462 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 4.3777 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 -3.2311 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 -2.3447 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -3.9402 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 0.5212 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -0.5348 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 0.7258 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 1.0848 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -3.0971 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -2.6349 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -1.3070 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 -4.5847 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -5.6423 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 -4.2952 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 -1.8111 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 3.7357 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 3.8185 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 3.0108 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 2.5241 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 4.8516 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 6.1213 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 4.9439 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 5 6 1 6 7 5 1 0 8 7 1 0 7 9 1 1 10 7 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 15 5 1 0 16 13 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 22 12 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 23 1 0 27 26 1 0 28 27 1 0 28 24 1 0 29 26 2 0 29 11 1 0 30 29 1 0 31 30 2 0 31 10 1 0 32 31 1 0 33 30 1 0 34 33 2 0 35 34 1 0 35 32 2 0 36 4 1 0 37 4 1 0 38 4 1 0 39 6 1 0 40 9 1 0 41 9 1 0 42 9 1 0 14 43 1 1 44 15 1 0 45 15 1 0 46 17 1 0 47 18 1 0 48 19 1 0 49 20 1 0 50 27 1 0 51 27 1 0 52 28 1 0 53 32 1 0 54 33 1 0 55 34 1 0 56 35 1 0 M END > (1938) KSA_5M5A_A_404 > (1938) -993401.0516358836 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -1.7464 1.2627 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 2.3005 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 2.8960 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 2.4580 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -0.5437 -1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -0.8187 -2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -1.6567 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.8015 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -2.2292 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.4142 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.2965 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.8167 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 1.3780 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 1.1915 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 0.6908 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -1.1034 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -1.9522 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -0.4690 1.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 0.8951 1.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 0.4368 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -3.0445 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -0.9645 2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 2.6389 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 3.7230 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 2.9557 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 0.1050 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -0.3735 -3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 -1.8756 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -1.3694 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -1.1271 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 2.2747 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 0.7273 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 1.2626 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 0.8805 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -2.3999 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -1.2066 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 0.0634 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -3.2398 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 6 5 2 0 7 6 1 0 9 7 2 0 10 1 1 0 12 11 1 0 12 1 1 0 13 12 2 0 13 4 1 0 15 14 1 0 15 8 1 0 16 8 1 0 16 5 1 0 17 16 2 0 17 9 1 0 18 11 1 0 18 10 1 0 19 14 1 0 19 13 1 0 20 10 2 0 21 9 1 0 22 11 2 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 8 1 0 31 14 1 0 32 14 1 0 33 15 1 0 34 15 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 21 1 0 M END > (1939) KSY_6NLN_D_202 > (1939) -623345.5372231136 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -1.5784 -2.8537 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -0.7619 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -1.8751 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -2.7129 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 1.1944 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 2.9323 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 1.7988 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -0.0568 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -0.7288 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -0.6387 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.0369 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 1.1802 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 0.4573 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 0.6731 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -0.6124 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.5680 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -2.0519 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.1063 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 1.2442 1.3413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -1.3708 1.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 0.7503 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 1.8165 -1.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 1.7418 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 1.1813 2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -3.7480 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -1.9868 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 -3.5039 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 3.1511 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 3.7634 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 2.7948 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 2.7515 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -0.0496 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.6269 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.5923 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -0.5183 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -2.4757 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 -2.8719 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -0.1990 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -1.5936 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 2.1586 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -0.4820 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 1.2872 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 1 1 0 7 5 2 0 8 5 1 0 9 8 1 0 10 8 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 2 1 0 15 14 1 0 15 2 2 0 16 15 1 0 16 4 2 0 18 17 1 0 18 9 1 0 19 14 1 0 19 13 1 0 20 17 1 0 20 16 1 0 21 13 2 0 22 12 1 0 23 6 1 0 23 5 1 0 24 14 2 0 25 1 1 0 26 3 1 0 27 4 1 0 28 6 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 11 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 22 1 0 M END > (1940) KT1_6NLM_G_201 > (1940) -695261.5194301453 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 2.9537 -0.3403 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.1191 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.9051 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -1.5197 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -1.5416 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 -0.9665 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 0.5572 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 1.0017 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 0.6819 -1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.0552 -2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 1.8038 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.1591 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 1.7421 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -2.5063 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -2.7982 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -2.1385 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -1.2017 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.3946 1.4437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -1.1824 1.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -0.2556 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 2.2000 -1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 2.0168 1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 0.6472 2.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -2.6339 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -1.1753 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5487 -1.2398 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -1.4229 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 1.0203 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 0.9038 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 0.1159 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 0.7687 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.7511 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -3.0500 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -3.5567 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -2.3582 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 1.0884 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -0.3928 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 1.8624 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 2.2910 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 4 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 3 1 0 17 1 1 0 18 2 1 0 18 1 1 0 19 5 1 0 19 4 1 0 20 1 2 0 21 11 1 0 22 13 1 0 23 2 2 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 9 1 0 31 10 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 16 1 0 36 18 1 0 37 19 1 0 38 21 1 0 39 22 1 0 M END > (1941) KT4_6NLL_J_201 > (1941) -670584.8351790771 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -3.4333 -0.7859 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -1.2114 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -1.9626 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -2.3484 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -1.9976 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -1.2794 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -0.8899 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 2.1631 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 2.3161 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 1.7907 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 1.1258 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.4155 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 0.2198 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 0.9856 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 1.4739 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 1.4102 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 0.0452 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -0.0733 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 1.3001 1.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 0.2573 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -2.3728 -0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -0.1040 2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 -1.6814 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -0.2144 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -2.2512 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -2.9207 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -1.0133 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -0.3260 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 2.5870 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 2.8531 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 1.9008 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 2.0168 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 1.9250 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -0.5096 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 0.2144 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -0.6342 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 0.7530 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -2.0407 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 14 13 1 0 14 11 1 0 15 14 2 0 15 8 1 0 17 16 1 0 17 1 1 0 18 13 1 0 18 12 1 0 19 16 1 0 19 15 1 0 20 12 2 0 21 5 1 0 22 13 2 0 23 1 1 0 24 1 1 0 25 3 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 21 1 0 M END > (1942) KTG_6NLK_J_201 > (1942) -623348.6570700641 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -1.1691 0.9480 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 2.1149 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 2.2411 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 3.3723 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 1.1836 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 0.0207 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -0.1180 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.3557 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -2.6835 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -3.0609 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -3.5724 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -2.8597 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -1.5240 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -0.5751 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -0.7808 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 0.0806 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 1.1831 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 2.0189 0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 1.3995 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6603 0.5328 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 0.7940 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 0.8567 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 2.9348 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 4.0253 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 1.2966 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -0.7860 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -4.0324 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -2.4350 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 -3.3315 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 -1.6276 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -0.0782 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 2.7310 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 2.2414 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 0.1575 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 11 1 0 13 12 1 0 13 8 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 20 14 1 0 21 20 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 10 1 0 28 10 1 0 29 12 1 0 30 15 1 0 31 16 1 0 32 18 1 0 33 19 1 0 34 21 1 0 M END > (1943) KTK_4KTK_A_405 > (1943) -608708.8055933597 $$$$ RDKit 3D 50 50 0 0 0 0 0 0 0 0999 V2000 6.4690 0.1990 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 1.9702 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 0.0505 -1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 0.5746 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -0.7891 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.0060 1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 -1.5182 -1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -2.2556 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 1.6358 -1.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 2.4206 0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 1.8610 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -0.0763 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 1.8402 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -1.2643 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -1.9248 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 0.1263 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -0.7538 -0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6227 -0.5606 0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0467 -1.5573 -1.2377 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2175 -1.0868 0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1973 -0.2821 -0.8278 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9419 -1.7837 0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7992 0.3451 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0758 -0.8422 -0.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8975 -0.4829 0.5848 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 1.6537 -0.1662 S 0 0 0 0 0 6 0 0 0 0 0 0 6.0017 0.5272 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 2.2417 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 0.8686 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 1.1959 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 0.1523 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 0.7671 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.3770 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -1.5345 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 0.8501 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -0.7306 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 2.2932 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.3456 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -2.3241 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -1.1151 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -2.6017 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -2.3704 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 -1.6900 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 -1.2325 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -2.5009 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -1.8111 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 0.4141 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -2.6551 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 0.1276 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -0.3437 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 13 2 1 0 17 3 1 0 17 12 1 0 18 14 1 0 18 4 1 0 19 15 1 0 19 5 1 0 20 17 1 0 20 6 1 0 21 18 1 0 21 7 1 0 22 20 1 0 22 8 1 0 23 21 1 0 23 13 1 0 24 22 1 0 24 19 1 0 24 16 1 0 25 23 1 0 25 15 1 6 25 14 1 0 26 16 1 0 26 11 1 0 26 10 2 0 26 9 2 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 17 43 1 6 18 44 1 6 19 45 1 6 20 46 1 1 21 47 1 6 22 48 1 6 23 49 1 6 24 50 1 6 M CHG 2 11 -1 25 1 M END > (1944) KTL_3L4V_A_1001 > (1944) -1362828.3203237744 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.4517 1.4119 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -0.2043 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -0.8666 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 0.1200 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -0.1744 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 0.6452 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 0.2785 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 0.7483 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 0.4174 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 -0.3853 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -0.8464 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 -0.5224 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 -1.5281 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -2.4876 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.1828 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 1.1400 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 0.8064 -1.4837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 2.5116 -0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 0.8564 2.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -0.6695 1.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 1.5917 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -0.1214 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 1.3738 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -0.6322 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 -1.4693 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.8911 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -1.8136 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -3.5100 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -2.9426 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.8480 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 1.7373 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 1.3997 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 4 1 1 0 5 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 5 2 0 14 13 1 0 15 14 2 0 15 3 1 0 16 2 1 0 16 1 1 0 17 6 1 0 17 5 1 0 18 1 2 0 19 9 1 0 20 2 2 0 21 6 1 0 22 6 1 0 23 8 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 17 1 0 32 19 1 0 M END > (1945) KTV_6NLJ_D_201 > (1945) -573975.8203736268 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -2.3379 1.3610 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -0.3087 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 0.7289 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -0.1114 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -0.2405 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.6341 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.4701 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.0902 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 0.3211 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.8426 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 -0.5436 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 1.6765 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -2.0935 0.6000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -1.3872 -0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 1.9603 0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 1.4357 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.6660 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 2.0948 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 0.5420 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -0.0373 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 -1.1829 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 0.9741 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.3779 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.3060 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 2.6673 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -2.1194 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 2.2801 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 2.3144 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 6 4 2 0 7 5 2 0 8 5 1 0 8 1 2 0 9 4 1 0 10 8 1 0 11 10 2 0 11 3 1 0 12 3 2 0 12 1 1 0 13 10 1 0 14 7 1 0 14 4 1 0 15 6 1 0 16 9 2 0 17 9 1 0 17 2 1 0 18 1 1 0 19 2 1 0 20 2 1 0 21 2 1 0 22 3 1 0 23 7 1 0 24 11 1 0 25 12 1 0 26 14 1 0 27 15 1 0 28 15 1 0 M END > (1946) KW7_6NOJ_A_400 > (1946) -517245.06866530416 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 4.7414 2.6110 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 2.6706 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 3.3628 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 3.4948 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 1.2931 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 1.1836 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -0.0422 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.2096 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -2.5541 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -2.6893 1.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -1.3821 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -0.3670 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -1.0241 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -2.2029 -2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 0.1805 -2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.1768 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 2.1140 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 0.1378 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -1.1171 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 0.1157 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -3.5086 1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -1.7551 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -0.1505 -0.8259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -1.0022 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -2.2208 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -1.0056 -2.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 0.3884 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 1.3865 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 1.8585 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2381 0.8692 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 2.0887 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 2.1157 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 3.6221 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 3.4905 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 2.7713 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 4.3444 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 3.6229 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 4.4813 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 3.0005 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.0703 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -0.0878 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -3.5710 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -1.7779 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -3.1316 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.1126 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 1.0868 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 2.8844 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -0.6319 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -2.0243 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 0.1414 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -3.1585 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -0.9992 -3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 1.5705 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3154 2.4275 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0317 0.6661 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 12 11 1 0 16 15 1 0 16 13 2 0 19 8 1 0 20 19 2 0 20 5 1 0 21 9 2 0 22 11 2 0 22 10 1 0 23 12 2 0 24 23 1 0 24 22 1 0 24 13 1 0 25 14 2 0 25 13 1 0 26 15 2 0 26 14 1 0 27 18 2 0 27 12 1 0 28 27 1 0 28 17 2 0 29 17 1 0 30 29 2 0 30 18 1 0 31 1 1 0 32 1 1 0 33 1 1 0 34 3 1 0 35 3 1 0 36 3 1 0 37 4 1 0 38 4 1 0 39 4 1 0 40 6 1 0 41 7 1 0 42 10 1 0 43 11 1 0 44 14 1 0 45 15 1 0 46 16 1 0 47 17 1 0 48 18 1 0 49 19 1 0 50 20 1 0 51 25 1 0 52 26 1 0 53 28 1 0 54 29 1 0 55 30 1 0 M END > (1947) KWY_6NPT_A_801 > (1947) -781998.2610793393 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 2.3939 -2.2806 -1.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -2.3801 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -3.3710 -1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -1.1905 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 2.8445 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 2.4505 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 1.2244 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 0.6229 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 -1.3181 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -0.2783 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 0.9538 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 1.1091 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 2.2570 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 1.7280 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 2.4432 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 2.0266 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 1.1673 -0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 3.3790 0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.3273 -2.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 0.3413 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 -0.3909 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -0.7906 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -1.9309 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -1.8910 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -2.7524 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -2.3769 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -1.1808 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -0.3215 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -0.6843 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -0.0340 1.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 0.4417 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 0.8303 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 0.4128 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 0.0516 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -1.4804 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -3.0581 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 3.7892 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 3.1103 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 -2.2781 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -0.4331 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 1.7825 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 3.4554 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 1.7990 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 -0.3782 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0796 0.9572 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 -1.2573 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 0.2876 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -2.6161 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -3.6752 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 -3.0286 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -0.9306 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 0.6008 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.4890 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 0.2151 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 4 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 5 1 0 17 8 1 0 18 13 2 0 19 8 2 0 20 17 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 29 1 0 30 22 2 0 31 7 2 0 32 31 1 0 32 16 2 0 33 14 1 0 34 33 1 0 34 12 2 0 34 4 1 0 35 1 1 0 36 1 1 0 37 5 1 0 38 6 1 0 39 9 1 0 40 10 1 0 41 11 1 0 42 15 1 0 43 17 1 0 44 20 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 23 1 0 49 25 1 0 50 26 1 0 51 27 1 0 52 28 1 0 53 31 1 0 54 32 1 0 M END > (1948) KYJ_6NRJ_A_1101 > (1948) -956224.7447724772 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 2.9019 0.1796 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -0.9487 1.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 0.1934 -1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -0.0792 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 2.1836 0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 0.9850 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.0615 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9466 -1.3507 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 0.9705 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -1.5194 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.8303 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -0.1826 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -0.3871 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -1.4109 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 0.9979 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -0.7122 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -0.1671 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 0.9918 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.2622 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.9809 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.9015 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.7313 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -2.1024 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 -2.4758 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 1.7119 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1907 -0.4697 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 -2.2954 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 4 2 0 7 2 1 0 7 1 1 0 8 7 1 0 8 4 1 0 9 5 1 0 11 9 2 0 12 9 1 0 12 4 1 0 13 11 1 0 13 10 2 0 14 12 2 0 14 10 1 0 15 1 2 0 16 2 1 0 17 2 1 0 18 3 1 0 19 5 1 0 20 5 1 0 7 21 1 6 22 8 1 0 23 8 1 0 24 10 1 0 25 11 1 0 26 13 1 0 27 14 1 0 M END > (1949) KYN_5NAK_A_504 > (1949) -454321.61669177195 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -3.7438 2.8045 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 -2.1438 2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 0.7297 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 1.0731 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 2.2672 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.5627 -1.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 2.3608 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 1.2296 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.6278 -2.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 -0.7085 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -1.1266 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -2.4800 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -2.8641 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -0.5570 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -1.9024 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -0.5622 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -0.1509 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 0.7219 0.4891 S 0 0 0 0 0 6 0 0 0 0 0 0 2.8693 1.7175 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -1.4751 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.1970 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 1.1162 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -0.5818 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -0.8562 2.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -1.4795 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -1.0879 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 1.5867 1.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -1.4610 -1.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -2.1255 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -2.9095 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -2.3696 3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 3.2785 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 2.4770 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 1.0115 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -3.2012 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -3.9116 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.9579 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -2.2122 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.1737 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -0.9602 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -2.4036 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -1.7221 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 2.1189 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -2.4869 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -1.7898 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 1.4700 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 7 5 1 0 8 7 1 0 8 6 2 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 15 13 2 0 16 15 1 0 17 16 2 0 17 11 1 0 17 8 1 0 18 14 1 0 18 4 2 0 19 18 2 0 20 14 1 0 21 18 1 0 22 21 2 0 22 3 1 0 23 3 2 0 24 23 1 0 24 2 1 0 25 23 1 0 26 25 2 0 26 21 1 0 27 5 1 0 27 3 1 0 28 10 2 0 29 2 1 0 30 2 1 0 31 2 1 0 32 7 1 0 33 7 1 0 34 9 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 15 1 0 39 16 1 0 40 20 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 25 1 0 45 26 1 0 46 27 1 0 M END > (1950) KYZ_6S7K_C_501 > (1950) -1061140.914560352 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 3.9427 0.0334 -1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 0.6923 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 0.0446 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 2.0507 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 2.7422 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 2.0971 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 0.7419 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.0662 1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3824 0.3339 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 1.3773 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 2.2446 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 1.5765 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 1.0997 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -0.2561 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.5856 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -1.8084 -0.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -2.2327 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -3.7757 0.4281 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 -1.3641 1.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.9005 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -1.0133 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 2.5374 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 3.7958 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 2.6389 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 0.4986 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 2.8851 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 2.6303 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 1.0021 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 1.8091 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 1.0747 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -0.9231 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -2.4895 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -1.6838 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 8 1 0 20 1 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 8 25 1 1 26 11 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 14 1 0 32 16 1 0 33 19 1 0 M END > (1951) KZ9_2X7C_A_1365 > (1951) -753445.8481648591 $$$$ RDKit 3D 58 61 0 0 0 0 0 0 0 0999 V2000 -1.9916 -1.6305 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -0.3161 -3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 1.2183 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 2.5045 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -1.4675 1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.8411 2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.4108 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -0.3291 -0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.1642 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -1.7515 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.5994 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -0.6340 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -1.7894 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -2.9108 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -2.9113 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -0.3014 0.3660 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.2701 0.7770 1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 0.9508 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 1.5575 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.4585 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0613 0.1509 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -1.0663 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.2877 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 0.0199 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.0769 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 0.3428 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.5907 -2.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -0.6899 -2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -0.8689 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 2.1907 -0.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 3.3187 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 0.0478 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -1.3235 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -0.3334 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -2.0210 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 2.4210 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 1.9511 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 0.2719 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.2282 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -1.8376 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -3.7960 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -3.7780 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 0.8476 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 1.6225 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 1.0696 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 2.6052 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 2.2883 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 1.5510 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 -0.0094 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 0.2406 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 -1.9597 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -0.9586 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 -2.2671 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 -1.2604 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 1.7597 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.3820 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -1.6949 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 2.5233 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 7 6 1 0 9 7 2 0 9 5 1 0 10 5 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 8 1 0 16 1 2 0 17 16 2 0 18 8 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 8 1 0 24 16 1 0 25 24 2 0 25 3 1 0 26 3 2 0 27 26 1 0 27 2 1 0 28 26 1 0 29 28 2 0 29 24 1 0 30 4 1 0 30 3 1 0 31 4 2 0 32 2 1 0 33 2 1 0 34 2 1 0 35 5 1 0 36 6 1 0 37 6 1 0 38 9 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 18 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 22 1 0 52 22 1 0 53 23 1 0 54 23 1 0 55 25 1 0 56 28 1 0 57 29 1 0 58 30 1 0 M END > (1952) KZK_6S7U_A_501 > (1952) -1102574.4902545344 $$$$ RDKit 3D 60 64 0 0 0 0 0 0 0 0999 V2000 -0.2269 -0.9979 2.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 4.0562 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 1.3832 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.3750 -0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -0.0117 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 1.3806 1.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 0.0532 2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 0.1809 1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 1.5964 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 0.6668 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 -0.6978 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -1.7390 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -3.0186 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -1.5334 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -3.2714 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -2.2550 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -0.9472 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -0.2589 0.5084 S 0 0 0 0 0 6 0 0 0 0 0 0 4.4788 -0.7737 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -2.5876 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -2.3634 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 -1.3527 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -0.9585 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -0.0356 -2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 0.5104 -2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 0.1351 -2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -0.7916 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -1.1843 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 0.8842 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 0.6337 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 2.4172 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 3.0717 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 2.6908 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 1.9086 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 1.1494 1.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 1.0066 -1.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 4.4028 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 4.8983 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 3.6369 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 0.9334 3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -0.8450 3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 2.5626 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 -1.5071 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -3.8264 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -4.2750 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -2.4659 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -2.6722 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -3.5121 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -2.0443 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -3.3157 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -1.3927 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 0.2542 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 1.2266 -3.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 0.5625 -3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 -2.0494 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 -0.3680 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -0.1461 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 3.4886 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 2.0878 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 1.8530 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 7 5 1 0 8 7 1 0 8 6 2 0 9 6 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 15 13 2 0 16 15 1 0 17 16 2 0 17 11 1 0 17 8 1 0 18 14 1 0 18 4 2 0 19 18 2 0 20 14 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 27 1 0 28 14 1 0 29 18 1 0 30 29 2 0 30 3 1 0 31 3 2 0 32 31 1 0 32 2 1 0 33 31 1 0 34 33 2 0 34 29 1 0 35 5 1 0 35 3 1 0 36 10 2 0 37 2 1 0 38 2 1 0 39 2 1 0 40 7 1 0 41 7 1 0 42 9 1 0 43 12 1 0 44 13 1 0 45 15 1 0 46 16 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 23 1 0 52 24 1 0 53 25 1 0 54 26 1 0 55 28 1 0 56 28 1 0 57 30 1 0 58 33 1 0 59 34 1 0 60 35 1 0 M END > (1953) KZN_6S7Z_C_501 > (1953) -1254850.7620581463 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 4.3221 0.9690 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 0.2158 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 -0.3169 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 0.9528 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 2.0671 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 1.8981 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -1.1204 0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -1.8025 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -3.3133 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 0.6106 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 0.3321 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -0.9774 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 0.0065 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 0.1888 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -0.5299 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -2.0385 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 1.4189 0.4572 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 1.9410 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 1.1440 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 0.7857 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -0.7490 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 0.0420 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -1.1834 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 1.1011 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 3.0597 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 2.7467 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -3.4903 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -4.0539 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 0.7310 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 -0.7996 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 10 6 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 7 2 0 14 13 1 0 14 1 1 0 15 10 2 0 15 8 1 0 15 3 1 0 16 12 1 0 16 9 1 0 16 8 2 0 17 13 1 0 17 11 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 9 1 0 28 9 1 0 29 14 1 0 30 14 1 0 M END > (1954) L07_3W3K_B_901 > (1954) -669074.4256230906 $$$$ RDKit 3D 55 60 0 0 0 0 0 0 0 0999 V2000 -1.7685 -3.6749 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -2.2211 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -0.5006 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 0.4689 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -1.2883 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -1.1825 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -1.0682 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 1.1504 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 0.7427 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 2.9553 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 0.0354 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -1.1108 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -1.2807 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.4277 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -0.4167 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 0.7055 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 1.9582 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 2.1033 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 0.9892 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 -1.8206 -1.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 0.0659 -1.5585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 -1.4610 -1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -0.2298 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.0706 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 0.1536 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 1.2575 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 2.1367 -1.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 4.1569 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 2.3086 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 1.0761 1.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -0.0329 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 -2.3395 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -2.4193 2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 -0.2786 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -3.9403 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -3.8934 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -4.2501 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6062 -0.2434 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 1.5265 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -2.1222 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.9335 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 2.0138 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 0.9818 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 -1.0274 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 -1.4100 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1333 0.5897 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 2.8396 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 3.0925 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 0.2452 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 2.2085 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 2.6246 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.0663 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 2.1024 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -3.2345 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -3.3609 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 2 1 0 7 6 2 0 12 11 2 0 14 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 3 1 0 20 2 2 0 21 9 1 0 21 5 1 0 21 4 1 0 22 5 2 0 23 22 1 0 23 9 2 0 24 23 1 0 24 8 2 0 24 6 1 0 25 7 1 0 26 25 2 0 26 8 1 0 27 10 1 0 27 9 1 0 28 10 2 0 29 10 1 0 30 29 1 0 30 19 1 0 31 30 1 0 31 13 2 0 31 11 1 0 32 12 1 0 33 32 2 0 33 13 1 0 34 19 2 0 34 15 1 0 34 14 1 0 35 1 1 0 36 1 1 0 37 1 1 0 38 3 1 0 39 4 1 0 40 6 1 0 41 7 1 0 42 8 1 0 43 11 1 0 44 12 1 0 45 15 1 0 46 16 1 0 47 17 1 0 48 18 1 0 49 25 1 0 50 26 1 0 51 27 1 0 52 29 1 0 53 29 1 0 54 32 1 0 55 33 1 0 M END > (1955) L0M_6NSS_A_801 > (1955) -920412.9436341109 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -4.0461 -0.4250 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 -0.1634 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -1.0959 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 1.1976 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -0.5378 -0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.6316 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 0.5281 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 1.8693 -0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 0.4219 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 1.6474 0.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 2.4867 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -0.9325 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.8029 0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -1.8305 -0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -1.8598 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -0.2703 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 0.2717 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.4394 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -2.0536 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 1.6447 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 1.8515 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 1.1306 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -1.4420 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 2.2769 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 3.5494 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -1.8084 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -0.0345 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.8314 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 8 1 0 12 3 1 0 13 12 1 0 13 9 1 0 14 6 1 0 15 14 2 0 15 13 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 12 1 0 28 15 1 0 M END > (1956) L21_2W6Z_A_1447 > (1956) -416098.2299830852 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 3.8339 -1.3285 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -0.5535 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 1.2166 0.0019 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 1.2881 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.9863 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 0.0364 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -0.2512 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -1.5677 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -1.7293 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.7103 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 0.5101 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 0.7863 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 1.5598 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 -0.9198 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -2.3048 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 2.2231 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -2.3939 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -2.7110 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 2.4783 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 1.3802 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 2 0 6 5 1 0 6 4 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 11 1 0 14 1 1 0 15 1 1 0 16 4 1 0 17 8 1 0 18 9 1 0 19 13 1 0 20 13 1 0 M END > (1957) L22_2W70_A_1447 > (1957) -591977.5487706901 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 6.8113 2.4963 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 1.0326 -0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 1.6188 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 1.3544 1.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 0.3920 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 0.1475 2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -0.1791 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.1453 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 -2.1101 -0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8689 -1.3301 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -0.5104 -2.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.1299 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.8934 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 0.0918 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -2.8186 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -1.9423 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 -1.9528 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -2.4933 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 -2.3059 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.5830 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 -1.1676 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -1.3657 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -1.2060 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8444 -1.9814 0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 0.1098 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 1.1303 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5478 1.0080 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.7718 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 1.0826 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 1.3951 0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 0.3353 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 2.4744 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 3.4862 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 2.6225 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 3.1570 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 2.7853 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 1.7917 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -2.7816 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -0.7250 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -2.0153 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -0.1560 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -3.8089 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -2.9216 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -3.0229 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -2.6949 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -0.6791 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0261 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0923 0.4119 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 1.0853 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 1.3740 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -0.0507 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 2.7806 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.8170 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 0.9390 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 4.3292 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 2 0 12 2 1 0 13 8 1 0 14 13 2 0 15 9 1 0 16 15 1 0 16 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 2 0 25 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 29 1 0 31 29 2 0 32 26 1 0 33 32 1 0 34 32 2 0 35 1 1 0 36 1 1 0 37 4 1 0 9 38 1 1 39 10 1 0 40 10 1 0 41 11 1 0 42 15 1 0 43 15 1 0 44 18 1 0 45 19 1 0 46 21 1 0 47 22 1 0 48 25 1 0 26 49 1 1 50 27 1 0 51 27 1 0 52 28 1 0 53 28 1 0 54 30 1 0 55 33 1 0 M END > (1958) L34_4B4V_A_2001 > (1958) -1057933.420131926 $$$$ RDKit 3D 44 44 0 0 0 0 0 0 0 0999 V2000 2.4047 -1.6407 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -0.8284 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -1.2019 -0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -2.5384 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 -2.6260 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -1.4445 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -1.3952 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -1.2612 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -3.6384 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 0.4973 0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.9373 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 1.2117 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.0298 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 1.4580 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 1.6769 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 1.8295 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 2.0672 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 2.1551 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 2.3150 0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 1.9953 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.7595 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -0.4981 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -3.1134 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -3.0114 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 -0.5195 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 -2.3041 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -1.1553 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -0.3844 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -2.1463 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.1347 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 1.8404 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 1.5494 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 2.0186 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -0.3469 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 0.1704 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -0.8490 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 1.1552 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 2.4065 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 1.7691 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 2.1872 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 2.6485 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 2.7010 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 2.0630 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 1.6326 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 5 2 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 2 0 21 15 1 0 22 3 1 0 23 4 1 0 24 4 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 8 1 0 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 16 1 0 40 17 1 0 41 19 1 0 42 19 1 0 43 20 1 0 44 21 1 0 M END > (1959) L36_6GJM_A_201 > (1959) -612509.9723564596 $$$$ RDKit 3D 56 57 0 0 0 0 0 0 0 0999 V2000 3.5005 0.3271 -1.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -0.7249 -0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0915 -1.2634 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -1.9933 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 -0.3047 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -0.0918 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -1.4122 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 0.6231 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 0.5339 1.3430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6032 2.1406 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 0.0170 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6706 -1.4908 0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2775 3.2098 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 2.1428 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 -1.7594 1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6582 1.4747 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -2.0686 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 1.0327 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 1.2953 1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 2.5040 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -0.8372 -1.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.4416 -1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 2.5407 -0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 0.6247 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -0.0141 -2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 -1.7927 0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 2.3902 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 -0.5762 2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.9677 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -1.1275 -1.4662 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1364 1.1859 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 0.5205 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.1854 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -1.5693 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.0667 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 0.6306 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 0.5510 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 -2.0768 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -1.9155 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 -1.2363 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 0.0234 2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 0.7895 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 1.5873 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.1865 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 0.1460 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 -2.0687 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.5232 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 4.0411 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 3.5655 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -2.5739 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 1.2728 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -2.9533 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 -2.2139 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 0.4397 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.5199 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 -1.1022 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 2 1 0 6 5 1 0 7 6 1 0 8 6 1 0 11 9 1 0 12 11 1 0 15 12 1 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 10 1 0 19 9 1 0 20 14 1 0 20 13 1 0 20 10 1 0 21 3 1 0 23 10 2 0 24 11 1 0 26 12 1 0 27 14 2 0 28 15 1 0 28 9 1 0 29 17 1 0 30 29 1 0 30 25 2 0 30 22 2 0 30 21 1 0 31 1 1 0 32 1 1 0 33 21 1 0 2 34 1 6 35 5 1 0 36 5 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 7 1 0 41 8 1 0 42 8 1 0 43 8 1 0 9 44 1 1 11 45 1 6 12 46 1 6 47 13 1 0 48 13 1 0 49 13 1 0 15 50 1 1 51 16 1 0 52 17 1 0 53 17 1 0 54 18 1 0 55 24 1 0 56 26 1 0 M END > (1960) L3U_6Q8B_A_901 > (1960) -1205269.4544159772 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 1.4157 0.1142 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -0.5100 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 0.4890 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 1.4793 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -0.6027 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 0.6018 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 2.6281 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 0.2179 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -2.7376 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -1.9622 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 1.6674 0.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -0.5494 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -1.8100 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 1.7070 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -0.5656 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 2.8563 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 3.5096 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 2.4193 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -0.4561 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 0.9101 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.7823 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -2.7116 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -2.3023 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -3.7760 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -2.3677 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -2.0962 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 2.5364 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.4299 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 -1.0921 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8157 -1.0499 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 0.4693 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 1 2 0 5 1 1 0 6 3 1 0 7 4 1 0 8 5 1 0 10 9 1 0 10 2 1 0 11 4 1 0 11 3 1 0 12 6 1 0 13 5 2 0 14 6 2 0 15 12 1 0 16 7 1 0 17 7 1 0 18 7 1 0 19 8 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 9 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 15 1 0 30 15 1 0 31 15 1 0 M END > (1961) L46_4LZS_A_201 > (1961) -432516.5839003105 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -5.8596 -0.3018 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 -0.1784 -0.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5459 -0.9996 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -0.3719 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -1.4641 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -1.3769 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 1.2080 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 3.1532 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 1.6339 -0.6597 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0644 -2.4915 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 -2.2782 0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -2.5237 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -0.2906 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -0.3586 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -0.8747 -1.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 -0.5156 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -1.3438 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 -1.1507 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 -0.1144 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 0.7133 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 0.5487 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.5041 0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 1.2294 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 2.0743 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 2.8801 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 1.0661 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4632 -0.6345 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4026 -0.5638 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -0.9528 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 1.4861 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5639 1.7335 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 3.4454 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4995 3.5573 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 3.5981 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 1.2175 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -3.3968 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 0.5936 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 0.5948 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -1.0984 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -2.1445 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 -1.8066 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8288 0.0486 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 1.5108 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 3.0632 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 3.1110 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 3.5223 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 1.1914 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.6359 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 6 5 1 0 6 4 2 0 7 1 1 0 9 7 1 0 9 8 1 0 10 6 1 0 11 10 1 0 11 3 2 0 12 5 2 0 13 5 1 0 13 2 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 1 0 23 2 1 0 24 23 2 0 25 22 1 0 26 9 1 0 26 4 1 0 27 1 1 0 28 1 1 0 2 29 1 1 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 8 1 0 9 35 1 6 36 10 1 0 37 13 1 0 38 14 1 0 39 14 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 44 25 1 0 45 25 1 0 46 25 1 0 47 26 1 0 48 26 1 0 M END > (1962) L4Y_6NW2_A_301 > (1962) -742217.6659757955 $$$$ RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 0.1220 -0.7033 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 -2.0116 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -2.9510 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -0.7059 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 0.4043 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 0.5843 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -0.4974 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 1.8352 -0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 2.5111 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 1.6727 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 1.9205 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 1.6649 0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 0.4975 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 0.3240 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 1.1550 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 1.0148 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 0.0513 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -0.7660 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -0.6338 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -2.2984 0.3535 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -2.2200 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -4.0031 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 -1.1813 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -0.0495 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 -1.0656 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 1.2762 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 2.9684 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 1.9020 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 1.6580 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -0.0590 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -1.5088 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -1.2640 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 1 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 13 1 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 4 1 0 20 3 1 0 21 2 1 0 22 3 1 0 23 7 1 0 24 7 1 0 25 7 1 0 26 11 1 0 27 11 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 18 1 0 32 19 1 0 M END > (1963) L5S_4C67_A_1170 > (1963) -750888.111920922 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -5.4551 2.9860 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 1.9126 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 0.7911 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 1.3506 0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 0.6491 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 1.3118 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 0.5798 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -0.7566 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -1.3734 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.7551 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -2.8796 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -3.3758 -0.0543 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -3.4387 1.0316 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -3.3641 -1.1138 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 1.2378 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 2.5513 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 2.8325 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 1.7060 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 1.4628 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 0.2340 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -0.7954 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -0.6808 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 0.6182 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 2.6914 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 1.5085 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 2.3330 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 0.3408 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 0.0146 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 2.3534 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 2.3882 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 -1.3456 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 3.7925 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 2.2585 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -1.7666 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -1.5336 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 9 1 0 12 11 1 0 13 11 1 0 14 11 1 0 15 7 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 23 15 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 6 1 0 31 10 1 0 32 17 1 0 33 19 1 0 34 21 1 0 35 22 1 0 M END > (1964) L5Y_4CC6_A_1311 > (1964) -746753.9570487576 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 6.6268 -0.4442 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -0.0899 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 1.2451 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 1.8523 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 3.0588 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -0.9809 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 -2.4030 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -0.5158 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.8535 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -1.2855 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -0.3947 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.9031 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 1.7302 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -0.3961 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 0.9338 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 1.2899 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 2.3186 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 3.1208 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 2.5728 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 1.8444 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 0.5608 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 0.8267 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 0.1191 -2.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.5467 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -2.6486 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -3.7798 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -3.7999 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -2.7148 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -1.5818 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -0.4962 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -0.4132 2.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 1.8796 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -2.8309 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -2.8814 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -2.5453 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 2.7923 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 3.9402 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 3.5512 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 2.5027 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 3.3603 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 2.0460 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -0.2212 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 -0.5401 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -2.6049 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -4.6343 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -4.6706 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 -2.7647 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -1.2007 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 0.5580 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -0.4597 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 2 0 12 11 1 0 12 9 1 0 13 12 1 0 14 11 1 0 15 14 1 0 15 13 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 21 16 1 0 22 21 2 0 22 20 1 0 23 22 1 0 24 14 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 29 1 0 31 30 1 0 32 3 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 13 1 0 37 18 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 25 1 0 45 26 1 0 46 27 1 0 47 28 1 0 48 31 1 0 49 31 1 0 50 31 1 0 M END > (1965) L66_4GK2_A_1001 > (1965) -894503.4096005835 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -6.6269 -0.4444 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -0.0901 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 1.2449 0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 1.8522 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 3.0587 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -0.9810 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -2.4031 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -0.5157 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 0.8536 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -1.2854 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -0.3945 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.9034 0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 1.7305 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 -0.3959 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 0.9340 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 1.2899 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 2.3182 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 3.1197 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 2.5724 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 1.8442 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 0.5612 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 0.8268 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 0.1194 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -1.5465 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -2.6481 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -3.7792 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -3.7994 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -2.7145 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.5817 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -0.4965 -1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -0.4139 -2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 1.8793 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -2.8821 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -2.5457 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -2.8301 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 2.7925 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 3.5490 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.5015 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 3.9400 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 3.3594 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 2.0457 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.2205 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 -0.5395 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -2.6043 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -4.6334 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -4.6699 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -2.7646 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.4609 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 -1.2013 -3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 0.5574 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 2 0 12 11 1 0 12 9 1 0 13 12 1 0 14 11 1 0 15 14 1 0 15 13 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 21 16 1 0 22 21 2 0 22 20 1 0 23 22 1 0 24 14 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 29 1 0 31 30 1 0 32 3 1 0 33 7 1 0 34 7 1 0 35 7 1 0 36 13 1 0 37 18 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 23 1 0 44 25 1 0 45 26 1 0 46 27 1 0 47 28 1 0 48 31 1 0 49 31 1 0 50 31 1 0 M END > (1966) L66_5IA2_A_1001 > (1966) -894503.6531488805 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 3.4980 -2.0471 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -2.8790 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -1.7086 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -1.3357 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -0.4480 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -0.1073 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 1.1287 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 1.5542 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 2.7511 0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.6249 0.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -0.7267 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.9495 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 -1.9980 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 -1.9883 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 -0.9514 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1544 0.1021 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 0.0923 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 1.0861 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 2.0408 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 3.2774 -0.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 1.6711 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 0.4267 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -0.1505 -1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -2.8957 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -1.1969 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -2.3026 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -3.7825 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -3.0685 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -2.6464 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -2.1373 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -1.1317 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.7643 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.4582 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.8178 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -2.8061 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -2.7979 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7982 -0.9618 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 0.9112 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 2.1090 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0973 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 3.4267 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 2.3781 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 0.4206 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 18 10 1 0 19 7 2 0 20 19 1 0 21 19 1 0 22 21 2 0 22 5 1 0 23 22 1 0 23 4 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 2 1 0 30 4 1 0 31 4 1 0 32 6 1 0 33 11 1 0 34 11 1 0 35 13 1 0 36 14 1 0 37 15 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 20 1 0 42 21 1 0 43 23 1 0 M END > (1967) L81_2XJJ_B_1225 > (1967) -625461.7742524969 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 2.3558 -1.3008 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.0001 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 1.7017 -1.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3834 -0.4609 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.3419 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.2050 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 1.6059 -2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 0.4519 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.6569 -0.8921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -0.7530 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -1.7640 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -1.4250 1.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.4729 -1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 1.9129 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 1.7742 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 1.8032 2.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 1.6328 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 2.5791 0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 2.1284 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 0.9753 1.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 0.6428 1.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 0.3765 1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6050 1.5208 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 2.5110 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -0.8916 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 -0.9442 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -2.0991 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -3.2062 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -3.1580 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 -2.0057 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 -1.0934 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -1.6121 2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -1.6430 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 2.5436 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -0.1601 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -0.4650 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 0.2399 -3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.3491 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 1.8514 -3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -2.6949 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -1.6277 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.7885 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 2.0485 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 0.1564 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 2.0261 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 1.1204 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 2.3760 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 3.5509 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -0.0975 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -2.1302 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -4.1048 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 -4.0188 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 -1.9714 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 -1.5755 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -1.0079 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 -2.6402 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 3 1 0 8 3 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 2 0 11 9 1 0 12 2 2 0 12 1 1 0 13 8 2 0 14 3 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 21 17 2 0 22 20 1 0 23 22 1 0 24 23 1 0 24 19 1 0 25 22 1 0 26 25 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 25 1 0 31 2 1 0 32 31 1 0 33 1 1 0 3 34 1 6 35 4 1 0 36 6 1 0 37 6 1 0 38 7 1 0 39 7 1 0 40 11 1 0 41 11 1 0 42 11 1 0 43 14 1 0 22 44 1 1 45 23 1 0 46 23 1 0 47 24 1 0 48 24 1 0 49 26 1 0 50 27 1 0 51 28 1 0 52 29 1 0 53 30 1 0 54 32 1 0 55 32 1 0 56 32 1 0 M END > (1968) L8D_6NYH_A_301 > (1968) -907458.9180473754 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 -4.7336 0.4980 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -0.3487 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 -0.7250 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -0.2471 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 0.6031 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 0.9732 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.6297 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 0.1374 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -3.3586 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -0.8178 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 -0.1300 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 1.1820 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 1.8382 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 1.2101 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 2.1951 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 2.1007 0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 0.9413 -0.2562 S 0 0 0 0 0 6 0 0 0 0 0 0 -6.7836 0.9938 -1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3266 -0.4804 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -1.8403 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -2.7990 -0.8078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -3.7242 -1.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -2.1515 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -1.3078 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -0.1855 1.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -1.7037 1.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 -0.0964 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 3.4051 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 3.1124 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 -0.7617 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -0.6894 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -1.3978 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 0.9588 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 1.6342 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 1.0968 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 -3.9191 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -1.4292 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -0.1125 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 -0.6664 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 1.6805 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 2.4425 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 1.8131 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 -0.5548 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3907 -0.2971 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 -1.3659 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 -2.4666 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 4.3214 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 3.5933 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2637 -1.7833 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 17 16 2 0 17 1 1 0 18 17 2 0 19 17 1 0 20 7 1 0 21 20 2 0 22 21 1 0 22 9 2 0 23 20 1 0 23 9 1 0 24 23 1 0 25 24 2 0 25 8 1 0 26 24 1 0 26 10 1 0 27 14 1 0 27 10 1 0 28 15 1 0 29 28 1 0 29 13 1 0 30 27 2 0 30 11 1 0 31 2 1 0 32 3 1 0 33 5 1 0 34 6 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 12 1 0 41 15 1 0 42 15 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 26 1 0 47 28 1 0 48 28 1 0 49 30 1 0 M END > (1969) L9W_6SFC_A_503 > (1969) -1073195.2473104356 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 3.7309 1.2114 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 0.1023 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 -0.7468 -1.8006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -1.8476 -1.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2034 -2.2424 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -0.7366 0.1917 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -1.3792 -0.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0221 -0.8136 -1.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -2.5298 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 -1.9660 1.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0375 -1.2619 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -0.9453 2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 0.1502 1.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2197 -0.4203 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 1.2929 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 2.3135 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 2.8003 0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3704 3.8549 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 3.3912 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 3.0993 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 2.0759 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 1.1871 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 0.1916 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 0.7793 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 -1.1366 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -1.9557 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -3.1385 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -0.3325 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -2.6713 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -2.9965 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.5907 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -0.6763 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -3.1231 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -3.1720 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -2.7876 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -1.4325 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.5164 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 0.5762 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 0.8921 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 1.7714 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 1.8651 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 3.1726 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 1.9637 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 4.2017 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 4.7105 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 3.4249 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 4.1825 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 3.6625 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 1.4653 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 2.6018 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 1.8449 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 0.6838 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 1.5338 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 0.0209 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 1.2712 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -1.7556 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 4 1 0 7 8 1 6 9 7 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 14 7 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 23 2 0 26 25 1 0 26 11 1 0 27 26 2 0 28 3 1 0 4 29 1 6 30 5 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 9 1 0 10 35 1 1 36 12 1 0 37 12 1 0 13 38 1 6 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 17 43 1 6 44 18 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 22 1 0 52 22 1 0 53 24 1 0 54 24 1 0 55 24 1 0 56 25 1 0 M END > (1970) LAB_2V52_B_401 > (1970) -1010029.4135831654 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 3.7281 -1.2097 1.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.1013 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 0.7509 1.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 1.8496 1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2044 2.2400 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 0.7323 -0.1906 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 1.3804 0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0213 0.8158 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.5306 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 1.9662 -1.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0372 1.2623 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 0.9453 -2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -0.1500 -1.4489 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2194 0.4207 -0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -1.2925 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -2.3133 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -2.8008 -0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3679 -3.8562 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -3.3909 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -3.0995 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -2.0780 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -1.1867 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -0.1913 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -0.7793 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 1.1369 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 1.9558 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 3.1383 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 0.3395 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 2.6758 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 2.9952 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 2.5846 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 0.6769 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 3.1236 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 3.1732 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 2.7875 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 1.4324 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 0.5162 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.5759 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -0.8916 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -1.7709 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -1.8649 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -3.1721 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -1.9647 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -4.7120 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -3.4270 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -4.2028 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -4.1807 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -3.6614 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -1.4688 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -2.6056 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -1.8427 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -0.6830 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 -0.0186 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -1.2873 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -1.5205 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 1.7561 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 4 1 0 7 8 1 1 9 7 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 14 7 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 23 2 0 26 25 1 0 26 11 1 0 27 26 2 0 28 3 1 0 4 29 1 1 30 5 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 9 1 0 10 35 1 6 36 12 1 0 37 12 1 0 13 38 1 1 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 17 43 1 1 44 18 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 22 1 0 52 22 1 0 53 24 1 0 54 24 1 0 55 24 1 0 56 25 1 0 M END > (1971) LAB_5ZZA_A_401 > (1971) -1010029.9704655419 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 1.9509 -0.3932 0.4652 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0238 0.8795 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 1.1677 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 0.2209 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -1.0114 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 1.5230 -0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -1.2408 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -1.4790 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -2.3115 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -1.6255 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -1.0152 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 0.1457 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 1.3377 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 2.4365 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 3.6242 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -1.1169 2.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -1.5576 -1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 -0.0948 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.6649 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 0.0287 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -1.6911 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -1.5501 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.4145 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.4561 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -3.2764 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 -1.7829 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 -0.6513 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -0.1894 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 0.4556 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 1.7410 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 1.0205 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 2.0299 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 2.7628 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 4.3768 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 3.2945 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 4.0819 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 2 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 8 2 0 17 10 2 0 1 18 1 1 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 7 1 0 24 9 1 0 25 9 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 15 1 0 M END > (1972) LAE_2Q0O_A_1001 > (1972) -517670.5524822632 $$$$ RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 1.7301 -1.5371 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.2412 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 0.6579 0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1315 1.2230 -0.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0446 0.2454 -0.7549 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6671 -0.2301 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -0.0715 1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 2.4845 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -0.8758 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -1.3960 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -1.4878 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 0.2048 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -0.3375 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 1.5200 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 1.3759 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 0.8101 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 0.5533 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -1.0104 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 2.4377 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -1.6302 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 3 1 0 8 4 1 0 9 5 1 0 10 6 2 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 1 4 15 1 6 5 16 1 6 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 M END > (1973) LAI_3LBC_B_1551 > (1973) -359583.5748365792 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -2.1695 2.0136 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 1.1190 -0.7277 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1422 0.0966 -1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9500 -0.6441 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 0.4822 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -0.5452 0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0938 0.0048 2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 0.7513 2.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.5578 0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2112 -2.5565 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -0.9015 -0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5091 -0.2386 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -0.0937 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2680 1.3274 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5632 2.3008 -0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.4461 -0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2948 2.6675 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.3108 0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8902 0.3572 -0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -1.0868 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -1.0366 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6603 -2.2167 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -2.4533 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 1.6984 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 1.7204 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 0.6548 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -0.0393 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -1.1038 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -0.8402 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 0.6891 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 0.2003 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -2.0724 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -2.1759 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -1.7030 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.2111 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 1.4804 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 2.2715 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 1.3667 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 3.3629 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 0.4194 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 1.2789 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 -1.1415 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -3.1207 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -2.0214 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -1.6092 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 1 0 11 9 1 0 11 3 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 13 1 0 21 20 1 0 21 18 1 0 22 21 1 0 23 22 1 0 24 1 1 0 2 25 1 6 3 26 1 6 27 4 1 0 6 28 1 1 29 7 1 0 30 7 1 0 31 8 1 0 9 32 1 1 33 10 1 0 11 34 1 6 13 35 1 6 14 36 1 1 37 15 1 0 16 38 1 6 39 17 1 0 18 40 1 1 41 19 1 0 21 42 1 6 43 22 1 0 44 22 1 0 45 23 1 0 M END > (1974) LB2_4R2F_A_501 > (1974) -815039.6406255201 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 0.6013 2.2023 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.1199 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 1.0467 1.0687 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2177 -0.2743 1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.8377 0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4800 -2.2147 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -2.0759 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 -0.9564 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -1.3886 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.9112 1.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7681 0.4895 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 0.8077 -0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7333 1.7373 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 1.4343 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 0.6977 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -0.5413 -1.1653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5277 -0.6684 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -1.5964 -0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8173 -1.9719 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 0.1374 -1.1107 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1471 0.7782 -1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 1.0929 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5333 0.6980 -0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.5803 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 1.9311 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 3.0921 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 1.1532 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -2.6224 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -2.9006 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -1.7897 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -0.9490 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -2.4819 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -1.1190 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 1.2705 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 1.4550 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 2.4617 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 0.7704 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 -0.5967 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -0.7242 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -2.5099 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -1.1680 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -0.4170 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.4525 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 2.1024 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 -0.2663 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 5 8 1 1 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 6 14 12 1 0 15 14 1 0 16 12 1 0 17 16 1 0 18 16 1 0 18 10 1 0 19 18 1 0 20 5 1 0 21 20 1 0 22 20 1 0 22 3 1 0 23 22 1 0 24 1 1 0 25 2 1 0 26 2 1 0 3 27 1 1 28 6 1 0 29 6 1 0 30 7 1 0 31 9 1 0 32 9 1 0 10 33 1 1 34 13 1 0 35 14 1 0 36 14 1 0 37 15 1 0 16 38 1 6 39 17 1 0 18 40 1 6 41 19 1 0 20 42 1 6 43 21 1 0 22 44 1 6 45 23 1 0 M END > (1975) LBS_4FFI_C_602 > (1975) -815032.1424485723 $$$$ RDKit 3D 39 43 0 0 0 0 0 0 0 0999 V2000 -3.5837 1.1164 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -0.2234 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -0.6603 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 0.2221 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 1.5606 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 2.0008 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 1.5826 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8876 0.6244 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 -0.7265 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.0742 -0.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.4481 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -0.2681 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.4737 1.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5063 -0.7781 1.9417 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -1.7516 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -1.8341 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -1.3189 -0.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -2.5118 0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -3.0809 -0.9082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -2.6987 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 1.3197 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 1.4166 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 2.1895 -1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 2.8686 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.7790 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 2.0093 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -1.6885 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 2.2724 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 3.0345 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 1.0729 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 0.4288 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 -1.9917 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 1.0709 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -2.9736 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 0.8982 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.2546 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 3.4648 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 3.3064 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 1.9255 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 2 1 0 11 9 2 0 12 4 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 2 0 18 15 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 13 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 3 1 0 28 5 1 0 29 6 1 0 30 8 1 0 31 8 1 0 32 10 1 0 13 33 1 1 34 20 1 0 35 22 1 0 36 23 1 0 37 24 1 0 38 25 1 0 39 26 1 0 M END > (1976) LD1_3VHV_A_1 > (1976) -951896.3521042627 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 4.0753 -0.0005 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -1.3357 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -1.9143 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -1.1909 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 0.1059 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 0.7346 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 2.0749 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 2.6765 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 1.9646 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 0.6510 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -0.0161 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 0.5656 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -1.3455 0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -1.6028 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -0.4639 -0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -0.4393 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3947 0.8651 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 1.0515 -0.5287 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1001 2.5327 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 2.8921 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 0.1321 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9658 0.3130 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -1.3233 0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9031 -2.1329 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 -1.4791 0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3377 -2.7939 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -1.9012 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -2.9385 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5231 -1.6647 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 0.6761 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 2.6156 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 3.7025 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 2.4535 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 1.5672 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -0.7101 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 0.8082 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 3.1450 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 2.7340 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 2.2458 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.3826 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 -0.4192 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -1.6030 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -3.0164 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -1.2618 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -2.8829 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 18 1 0 22 21 1 0 23 21 1 0 24 23 1 0 25 23 1 0 25 16 1 0 26 25 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 12 1 0 16 35 1 6 18 36 1 6 37 19 1 0 38 19 1 0 39 20 1 0 21 40 1 1 41 22 1 0 23 42 1 6 43 24 1 0 25 44 1 1 45 26 1 0 M END > (1977) LEW_3G2L_A_998 > (1977) -777200.2136326822 $$$$ RDKit 3D 49 52 0 0 0 0 0 0 0 0999 V2000 -1.5755 -0.3317 -2.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -0.9375 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -0.5450 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -1.3934 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.5080 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 0.4623 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 0.6719 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 1.8574 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 2.2010 -1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -2.2089 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -2.1058 0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -1.0845 0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3020 -1.4962 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -0.4411 1.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0108 -0.2995 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 0.1275 -1.2847 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8090 -0.9245 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 1.4674 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 0.9002 1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 1.3296 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2139 2.5654 1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.2671 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -1.7482 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -2.2574 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 0.0438 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -1.0838 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 1.3908 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -0.0056 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 2.6729 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 3.0126 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 1.4052 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -2.4295 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -3.0348 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -3.0142 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -2.4575 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -1.6200 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -0.7564 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -1.2506 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 0.4453 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 0.2317 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.6095 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 -1.8824 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 1.7821 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 2.2382 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 1.6647 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.8240 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 2.7912 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 0.1673 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 0.6083 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 2 1 0 11 10 1 0 12 11 1 6 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 16 1 0 19 14 1 0 20 19 1 0 20 18 1 0 20 21 1 1 22 20 1 0 22 12 1 0 23 4 1 0 24 4 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 13 1 0 36 13 1 0 14 37 1 1 38 15 1 0 39 15 1 0 16 40 1 6 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 21 1 0 48 22 1 0 49 22 1 0 M END > (1978) LF7_6B1E_A_801 > (1978) -614626.5489604799 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.0590 -1.0443 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.8867 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1401 -0.0761 -1.1842 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1446 1.3322 -0.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6134 1.0489 0.8049 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1302 0.8247 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 0.1931 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -2.1362 0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -0.6706 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 2.1586 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.1248 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.3971 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.7732 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.4125 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.0565 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 1.8346 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 1.8652 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 0.8398 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.6147 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 0.4696 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -2.1955 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -0.5272 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 1.6658 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.1015 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 6 9 3 1 0 10 4 1 0 11 5 1 0 11 2 1 0 12 6 1 0 13 1 1 0 14 1 1 0 3 15 1 6 4 16 1 6 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 M END > (1979) LFR_2CGL_A_1481 > (1979) -431505.8838004011 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.2350 -1.9255 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 2.7548 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 1.5887 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 0.4112 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -0.8243 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 2.7878 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 1.6642 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 0.4516 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 -0.8857 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 -0.7419 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 2.0626 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 0.9458 0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2857 0.4339 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -1.0859 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -1.2660 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 -0.2707 0.9594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5512 0.0171 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 0.7471 2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -0.7280 0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -1.4314 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -2.0686 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -1.9717 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9529 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -2.8218 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 3.6540 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 1.5492 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 3.7095 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 1.7050 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 2.3829 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 1.2113 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 0.7073 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 0.8960 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -1.6020 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.5049 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -0.6514 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -2.9048 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 2 2 0 7 6 1 0 8 7 2 0 8 4 1 0 9 5 1 0 10 8 1 0 10 1 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 1 0 18 17 2 0 19 17 1 0 19 10 1 0 20 19 1 0 20 15 1 0 21 20 2 0 22 5 2 0 22 1 1 0 23 9 3 0 24 1 1 0 25 2 1 0 26 3 1 0 27 6 1 0 28 7 1 0 29 11 1 0 12 30 1 1 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 16 35 1 1 36 22 1 0 M END > (1980) LG7_2IHQ_A_90 > (1980) -656586.6835793025 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2728 -0.7695 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 0.7107 -0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2719 -1.6320 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.1420 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 1.4743 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.1268 0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9267 2.1479 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -0.0472 1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4887 -0.5693 2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.1684 0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9183 -0.8524 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 0.3502 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.8738 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.8605 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 1.4844 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 2.8992 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.3501 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -1.0563 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -2.0423 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8955 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 -1.6420 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 1.0973 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1981) LGC_1E6X_M_999 > (1981) -430754.6763514895 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2726 -0.7695 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7108 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2718 -1.6319 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 -1.1421 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 1.4742 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.1273 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9273 2.1477 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.0467 1.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4870 -0.5684 2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -1.1683 0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9189 -0.8528 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 0.3491 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 0.8737 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.8604 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 1.4858 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 2.8991 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 0.3503 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -1.0555 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -2.0420 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -0.8953 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 -1.6431 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.0967 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1982) LGC_2E40_B_2001 > (1982) -430756.420572968 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2727 -0.7695 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7108 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2720 -1.6320 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -1.1420 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 1.4743 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 1.1274 0.6913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9275 2.1477 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.0466 1.1733 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4874 -0.5680 2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.1684 0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9185 -0.8532 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 0.3487 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 0.8736 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.8606 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 1.4859 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 2.8991 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3504 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -1.0554 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -2.0421 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -0.8958 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -1.6435 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.0964 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1983) LGC_2VWG_A_600 > (1983) -430763.85955043434 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2725 0.7697 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -0.7107 0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2716 1.6319 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.1424 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -1.4739 0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -1.1276 -0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9274 -2.1477 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.0462 -1.1736 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4867 0.5674 -2.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.1682 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9192 0.8531 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -0.3483 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -0.8735 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.8599 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -1.4865 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -2.8994 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -0.3509 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 1.0545 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 2.0417 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 0.8948 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.6439 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -1.0963 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 1 14 5 1 0 6 15 1 6 16 7 1 0 8 17 1 6 18 9 1 0 10 19 1 6 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1984) LGC_3AZZ_A_300 > (1984) -430754.6816651769 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.2728 0.7694 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.7109 -0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2720 1.6319 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.1419 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 -1.4745 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.1268 0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9270 -2.1477 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 0.0473 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4882 0.5695 2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.1684 0.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9184 0.8524 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -0.3501 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -0.8739 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -0.8608 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -1.4846 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -2.8991 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -0.3498 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 1.0569 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.0424 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 0.8956 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 1.6421 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -1.0972 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1985) LGC_3EQO_B_757 > (1985) -430756.8168601994 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.2726 0.7696 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -0.7108 -0.4131 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2718 1.6319 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 1.1422 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 -1.4741 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.1275 0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9274 -2.1477 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 0.0465 1.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4871 0.5677 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.1683 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9188 0.8532 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 -0.3487 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 -0.8735 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -0.8603 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -1.4862 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -2.8991 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -0.3507 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 1.0554 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 2.0420 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 0.8958 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 1.6436 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -1.0965 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1986) LGC_3VIF_A_507 > (1986) -430754.75786217646 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2727 -0.7696 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 0.7108 -0.4129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2718 -1.6319 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -1.1421 -0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 1.4742 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.1272 0.6916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9271 2.1478 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.0468 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4878 -0.5686 2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -1.1683 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9187 -0.8526 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 0.3494 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 0.8737 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 0.8603 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 1.4854 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 2.8990 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 0.3504 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.0563 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -2.0421 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -0.8950 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -1.6428 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.0969 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1987) LGC_4YNU_A_602 > (1987) -430755.46514517686 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2725 0.7693 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 -0.7110 0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2716 1.6317 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.1420 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -1.4744 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -1.1270 -0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9273 -2.1475 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 0.0472 -1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4859 0.5695 -2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 1.1683 -0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9196 0.8521 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.3497 1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -0.8743 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -0.8604 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -1.4852 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -2.8992 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -0.3497 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.0570 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 2.0423 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 0.8938 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 1.6424 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -1.0973 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 1 14 5 1 0 6 15 1 6 16 7 1 0 8 17 1 6 18 9 1 0 10 19 1 6 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1988) LGC_4ZLG_A_804 > (1988) -430763.66564143525 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.2728 -0.7694 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.7108 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2720 -1.6319 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -1.1419 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 1.4744 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 1.1270 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9271 2.1477 0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -0.0470 1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4880 -0.5689 2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.1684 0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9184 -0.8527 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 0.3496 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.8738 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.8606 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 1.4851 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 2.8993 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3501 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.0561 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -2.0423 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8958 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -1.6426 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 1.0969 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 3 1 0 11 10 1 0 12 11 1 0 2 13 1 6 14 5 1 0 6 15 1 1 16 7 1 0 8 17 1 1 18 9 1 0 10 19 1 1 20 11 1 0 21 11 1 0 22 12 1 0 M END > (1989) LGC_5XXM_A_802 > (1989) -430764.28691650316 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 3.1263 -2.5333 0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -1.9007 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.4812 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 0.1357 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 2.1273 -0.7100 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 1.8379 -1.6067 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 2.3441 0.4787 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 -0.5723 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 0.0236 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.7165 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -2.0897 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -2.6853 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -1.9465 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 1.6036 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -0.7085 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 -0.1288 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 1.1710 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -2.4478 -1.0171 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -2.0873 0.2604 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -0.6938 -1.3063 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -1.4911 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 2.1296 1.4268 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 3.4917 -0.1122 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 2.4240 1.0744 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 2.3111 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -2.5126 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -3.5237 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 0.0448 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 1.0823 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -2.7124 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -3.7408 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 0.0676 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -1.3916 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 1.2287 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 1.3636 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 8 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 13 1 1 0 14 7 1 0 14 6 1 0 14 5 1 0 14 4 1 0 16 15 1 0 16 10 1 0 17 16 1 0 21 20 1 0 21 19 1 0 21 18 1 0 21 15 1 0 25 24 1 0 25 23 1 0 25 22 1 0 25 17 1 0 26 2 2 0 27 1 1 0 28 3 1 0 29 9 1 0 30 11 1 0 31 12 1 0 32 15 1 0 33 15 1 0 34 17 1 0 35 17 1 0 M END > (1990) LGD_2HVC_A_2226 > (1990) -1018670.478821415 $$$$ RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 5.2619 -0.0622 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -1.3349 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 3.7160 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.4776 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -0.3318 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 3.2877 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 2.8276 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 0.2800 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -2.0454 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 1.7575 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 1.0394 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -0.4509 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 0.3912 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -0.2269 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 1.9465 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 1.4927 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 1.6408 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 2.3567 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -1.4944 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 0.7053 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -1.2354 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.5083 2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 0.1784 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.9196 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -3.4334 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -2.5901 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -0.6027 1.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 2.2373 2.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 0.5625 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.2437 1.7962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 1.4314 2.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 2.3176 -1.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -0.7648 1.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 2.5510 -1.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -1.6607 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -3.4266 -1.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 3.6864 -1.2496 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -3.2414 -0.4459 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -3.3739 1.1770 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -2.5419 1.5110 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -2.5172 -0.2373 S 0 0 0 0 0 6 0 0 0 0 0 0 6.0857 0.5069 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 -1.7687 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 4.7537 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 1.4544 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -1.3795 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 3.9774 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 3.1634 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -0.2967 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -3.0352 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 2.3589 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.0069 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8936 -0.7000 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -3.7214 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -4.3124 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -2.7595 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -0.5049 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 1.7739 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 3.2544 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 6 3 2 0 7 3 1 0 8 5 2 0 9 2 1 0 13 10 2 0 13 5 1 0 14 13 1 0 14 4 2 0 15 11 2 0 15 6 1 0 16 11 1 0 16 7 2 0 17 8 1 0 18 17 2 0 18 10 1 0 19 14 1 0 19 9 2 0 20 12 2 0 21 12 1 0 22 15 1 0 24 20 1 0 26 21 1 0 27 21 2 0 28 22 2 0 29 27 1 0 29 20 1 0 29 16 1 0 30 23 1 0 30 22 1 0 31 28 1 0 31 23 1 0 32 24 1 0 32 17 1 0 33 23 2 0 34 24 2 0 37 18 1 0 38 26 1 0 39 26 1 0 40 26 1 0 41 36 2 0 41 35 2 0 41 25 1 0 41 19 1 0 42 1 1 0 43 2 1 0 44 3 1 0 45 4 1 0 46 5 1 0 47 6 1 0 48 7 1 0 49 8 1 0 50 9 1 0 51 10 1 0 52 11 1 0 53 12 1 0 54 25 1 0 55 25 1 0 56 25 1 0 57 30 1 0 58 31 1 0 59 32 1 0 M END > (1991) LGJ_3KQB_A_301 > (1991) -1524876.7875734942 $$$$ RDKit 3D 53 58 0 0 0 0 0 0 0 0999 V2000 -4.3100 -0.0634 0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -1.2486 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -2.2411 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 -1.6339 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.2899 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 1.1108 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 1.0775 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.0027 -0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -1.1562 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -2.2678 0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -2.3535 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -1.3834 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -2.0063 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -3.2606 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 -3.4899 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 -1.4925 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -1.9517 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -2.3878 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 2.3928 -0.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4754 2.3624 -0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 2.3744 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 1.9716 -2.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 2.6241 -2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 2.0038 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 1.9192 1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.6938 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 0.5433 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 0.2175 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 1.0857 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 2.1923 0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 2.4975 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 0.8014 1.3929 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -3.2772 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 -2.1179 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 0.5022 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -3.1178 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -0.3893 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 -3.9991 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.4570 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -2.6760 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -1.2230 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -1.9578 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -3.4136 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 3.1820 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 1.6990 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 3.3897 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.8877 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 2.3116 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 3.6934 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 2.1863 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -0.0742 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -0.6599 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 3.4343 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 15 11 2 0 16 13 1 0 17 16 1 0 18 17 1 0 18 16 1 0 19 7 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 19 1 0 24 20 1 0 25 24 2 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 29 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 10 1 0 37 12 1 0 38 14 1 0 39 16 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 19 44 1 1 45 21 1 0 46 21 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 51 27 1 0 52 28 1 0 53 31 1 0 M END > (1992) LGW_3NW6_A_1 > (1992) -919334.6851242846 $$$$ RDKit 3D 53 58 0 0 0 0 0 0 0 0999 V2000 -2.8310 0.0815 1.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -1.1325 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -2.1336 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 -1.5053 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 -0.1393 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 1.2701 1.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 1.2212 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 0.1294 1.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.0532 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -2.1769 1.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -2.2587 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -1.2300 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.8831 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -3.2059 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 -3.4541 0.5724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -1.3592 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -0.0655 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -0.1003 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 2.5294 0.9143 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7984 2.4701 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 3.0998 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 3.8060 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 2.9146 2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 1.7072 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 1.5736 -1.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 1.0332 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 1.7056 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 0.9886 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -0.3805 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -1.0330 -2.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -0.3351 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -1.1249 -2.4808 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -3.1892 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 -1.9903 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 0.6727 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -3.0650 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -0.1819 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -3.9758 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -2.1260 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.0178 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 0.4201 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 0.3724 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 -0.0447 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 3.3036 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 3.7744 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 2.3329 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 4.8031 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 3.8952 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 2.0110 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 3.4087 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 2.7735 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 1.4548 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -0.8925 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 15 11 2 0 16 13 1 0 17 16 1 0 18 17 1 0 18 16 1 0 19 7 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 19 1 0 24 20 1 0 25 24 2 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 29 1 0 33 3 1 0 34 4 1 0 35 5 1 0 36 10 1 0 37 12 1 0 38 14 1 0 39 16 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 19 44 1 6 45 21 1 0 46 21 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 51 27 1 0 52 28 1 0 53 31 1 0 M END > (1993) LGX_3NW5_A_1 > (1993) -919332.1622983628 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 5.2331 -1.1259 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -1.5904 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -0.4882 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 0.1380 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 0.6366 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -0.5180 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 1.2140 -0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 1.2053 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 0.1449 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 0.1553 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.1868 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 2.2828 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 2.2665 -0.9149 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 1.1762 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 2.1014 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -0.0897 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -1.2416 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -2.3871 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -2.3794 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -1.2367 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 -0.0841 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 1.0720 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 1.1733 2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -1.2464 -1.9456 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -3.5038 -1.1890 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 3.3506 -1.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 -0.2880 0.1422 S 0 0 0 0 0 6 0 0 0 0 0 0 7.8055 -1.6392 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9891 0.6213 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 0.2284 -1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -2.4243 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -1.9554 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -0.9026 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.2736 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -0.6020 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 1.0532 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 1.4141 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 -0.1596 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.2952 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 2.0069 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -0.7034 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -3.2734 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3592 -1.2565 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 2.1894 3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 1.0163 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5248 0.4646 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 4.0884 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 3.3554 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -2.3819 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 -1.2311 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 -2.0456 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 1 0 24 17 1 0 25 18 1 0 26 12 1 0 27 1 1 0 28 27 1 0 29 27 2 0 30 27 2 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 5 1 0 37 5 1 0 38 6 1 0 39 6 1 0 40 7 1 0 41 10 1 0 42 19 1 0 43 20 1 0 44 23 1 0 45 23 1 0 46 23 1 0 47 26 1 0 48 26 1 0 49 28 1 0 50 28 1 0 51 28 1 0 M END > (1994) LIA_2FVD_A_299 > (1994) -1174811.0566696427 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 2.1027 -0.3233 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.6247 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 -2.6175 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -0.1683 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 -0.4042 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.0405 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 0.8842 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 0.6426 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -2.9931 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -1.2983 -0.2792 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 0.0314 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9922 0.8505 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 2.2000 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 2.6958 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 1.8655 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 0.5070 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 0.9926 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 0.7541 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 1.5364 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -1.2050 -0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -3.4376 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -1.1868 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 0.9768 0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -0.8812 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 0.9851 -1.9516 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 1.6826 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 1.5600 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -0.1386 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -1.0215 1.8911 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -2.7929 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -1.3564 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 0.5263 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -4.0421 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -2.3918 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -2.8215 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9790 0.4292 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6484 2.8560 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 3.7466 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 2.2409 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 2.5988 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -4.4950 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -3.2678 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -3.1503 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 2.3835 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 2.1789 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 7 6 2 0 9 3 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 11 1 0 16 15 2 0 16 5 1 0 17 4 2 0 18 17 1 0 18 2 2 0 19 18 1 0 20 4 1 0 20 3 1 0 20 2 1 0 21 3 1 0 22 2 1 0 22 1 2 0 23 19 2 0 23 1 1 0 24 6 1 0 24 1 1 0 25 7 1 0 26 7 1 0 27 26 2 0 27 8 1 0 28 6 1 0 28 8 2 0 29 28 1 0 30 3 1 0 31 5 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 9 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 19 1 0 41 21 1 0 42 21 1 0 43 21 1 0 44 26 1 0 45 27 1 0 M END > (1995) LIE_2GTN_A_354 > (1995) -891849.7046882332 $$$$ RDKit 3D 58 62 0 0 0 0 0 0 0 0999 V2000 8.1259 -0.3499 -0.8794 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5542 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 1.0160 0.7446 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 1.5812 -1.2623 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 -0.0144 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 0.8689 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -1.3868 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -1.8857 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -1.0075 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -1.5003 0.4639 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 0.3806 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 1.1772 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 2.5550 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 3.2747 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 3.0721 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 2.4350 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 1.4798 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 0.8534 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 1.1689 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 2.1639 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 2.7901 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 0.4696 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -0.8913 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -1.9930 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -1.8651 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 -2.9034 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -4.1077 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -4.2563 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 -3.2181 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -5.1797 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -5.0735 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 -1.1914 -0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -0.0316 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 0.0702 -0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 1.0541 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 2.3300 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 3.4853 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1262 2.4245 -0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8469 1.3176 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 1.9332 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 -2.0550 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -2.9452 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 0.6825 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 4.0458 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 1.2479 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 0.1088 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 2.4234 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 3.5494 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -0.9477 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.7621 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -5.2010 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -3.3370 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -4.2494 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -4.9351 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -6.0169 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6101 4.3300 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 3.4710 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9157 1.4533 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 27 1 0 31 30 1 0 32 23 1 0 33 32 1 0 34 33 2 0 35 33 1 0 35 22 1 0 36 35 2 0 37 36 1 0 38 36 1 0 39 38 2 0 39 34 1 0 40 6 1 0 41 7 1 0 42 8 1 0 43 12 1 0 44 15 1 0 45 17 1 0 46 18 1 0 47 20 1 0 48 21 1 0 49 25 1 0 50 26 1 0 51 28 1 0 52 29 1 0 53 31 1 0 54 31 1 0 55 31 1 0 56 37 1 0 57 37 1 0 58 39 1 0 M END > (1996) LIF_1YWN_A_301 > (1996) -1217692.8105795695 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -7.0534 -1.0084 -0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 -0.6209 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -0.1375 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 1.2267 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 1.6958 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -1.0198 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.5412 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 0.8214 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 1.3299 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 2.5302 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 3.0840 0.8822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.6437 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 1.1833 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 2.4245 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 2.8139 0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.8642 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 0.8449 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -0.2960 -1.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.5883 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -2.4830 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -1.8186 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -1.3296 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -2.5753 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.7997 0.9383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.3115 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.5841 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 1.9056 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 2.7494 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -2.0744 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -1.2308 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 3.0621 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.2605 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 3.6691 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 1.9819 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -0.1647 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.7712 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -3.0002 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.5198 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -1.2241 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 11 2 0 15 14 1 0 16 15 1 0 17 16 2 0 17 13 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 21 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 22 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 10 1 0 32 12 1 0 33 15 1 0 34 16 1 0 35 18 1 0 36 22 1 0 37 23 1 0 38 25 1 0 39 26 1 0 M END > (1997) LKB_5L4Q_B_401 > (1997) -702650.2061805187 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 1.5934 1.1211 0.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 2.1699 -0.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 1.3488 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 0.0049 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -0.3516 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 1.6941 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 2.8775 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 2.2384 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.7845 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -3.0823 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -2.8831 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -2.2884 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -3.3817 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -4.1550 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 -2.0937 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -0.8866 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 0.4112 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 0.8446 0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 1.0479 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 3.1553 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 2.3267 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 1.9635 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.6264 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -0.7473 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -1.3955 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 3.5293 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -3.4747 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -3.1137 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.0534 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -4.2951 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -1.7094 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 -1.3337 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -0.7101 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 4.0274 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 3.3734 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 2.7285 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 0.3484 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 1 0 8 2 2 0 8 1 1 0 12 10 2 0 12 9 1 0 13 11 2 0 13 10 1 0 14 13 1 0 15 11 1 0 15 9 2 0 16 9 1 0 17 16 1 0 17 1 1 0 18 6 2 0 18 1 1 0 19 17 2 0 19 2 1 0 20 8 1 0 20 7 2 0 21 3 1 0 22 21 2 0 23 22 1 0 23 5 2 0 24 4 1 0 25 5 1 0 26 7 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 14 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 20 1 0 35 21 1 0 36 22 1 0 37 23 1 0 M END > (1998) LKG_3CCN_A_1 > (1998) -620754.4096653427 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 1.1501 0.1867 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 1.5324 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 1.8867 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.9373 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.3984 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -0.7628 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -1.9737 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -1.8744 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -0.5988 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -0.1699 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 1.0884 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 1.4200 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 0.6078 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 -0.5933 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -1.0323 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 2.2740 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 2.9216 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.2662 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -1.1367 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -2.8759 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.7811 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 2.3878 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -1.2307 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -2.0177 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 2 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 7 1 0 21 11 1 0 22 12 1 0 23 14 1 0 24 15 1 0 M END > (1999) LL1_3DNE_A_351 > (1999) -393688.4942516465 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -2.4703 -2.4588 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -2.9668 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -2.9056 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -2.3540 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -1.8552 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -1.8891 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -1.2849 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 0.0761 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 0.2546 -2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 1.0749 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 0.9890 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 0.9573 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 2.2778 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 2.2569 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 2.1537 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 1.9540 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 0.8446 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 2.9677 0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 2.4688 0.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 1.1996 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.2640 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 0.4885 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 -0.6752 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -1.7607 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -1.3894 -0.4466 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -2.5075 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 -3.4058 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -3.2862 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -2.3061 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -1.4266 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.2122 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -1.9081 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 0.1066 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 1.8764 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 0.0442 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 0.9629 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 3.1522 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 2.2974 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 3.1576 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 1.3870 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 3.0857 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 1.4564 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 -0.7068 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 -2.7644 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 14 1 0 15 12 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 2 0 20 17 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 25 21 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 7 1 0 32 7 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 22 1 0 43 23 1 0 44 24 1 0 M END > (2000) LL3_3Q0U_A_217 > (2000) -909348.7733795587 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 3.7525 2.1232 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 2.4054 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 3.8883 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 1.9582 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 1.9574 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 1.3603 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 0.9259 -1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 1.3597 -0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 1.6694 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.3804 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 0.6767 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -0.3838 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -0.8073 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -1.3070 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -1.1004 0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -2.0723 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -2.3691 -1.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -1.7685 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -1.7756 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -2.2873 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -2.0875 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -1.4325 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -1.0443 1.2894 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 2.4153 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 1.0643 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 2.6812 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.8235 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 4.0990 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 4.1929 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 4.4913 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 0.9459 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.6031 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 2.9752 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 1.3553 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 2.1643 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 2.3635 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 0.4827 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 0.1897 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 0.2195 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 1.4100 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -1.2453 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 0.0158 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -1.6294 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -2.7742 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -2.4127 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.1526 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 13 10 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 18 15 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 23 19 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 10 1 0 39 11 1 0 40 11 1 0 41 12 1 0 42 12 1 0 43 13 1 0 44 20 1 0 45 21 1 0 46 22 1 0 M END > (2001) LL4_3Q0V_A_217 > (2001) -862999.4456480627 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 5.1499 -1.2737 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.0641 0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 1.1572 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 0.2976 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 1.5781 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 1.8862 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 0.9726 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -0.4055 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -1.4303 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.2696 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -2.2617 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -3.3626 -1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -3.5228 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -2.5999 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -0.7428 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 1.4533 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 0.9120 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 0.0320 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -0.5024 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -0.1743 1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 0.7177 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 1.2959 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 2.2537 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 2.8258 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.4187 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -1.7499 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 -1.2248 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -1.8970 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 2.0869 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 1.1095 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 1.1189 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -0.3923 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 -2.1710 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -4.4387 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -2.7713 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -1.7710 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -0.2004 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -1.1772 3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -0.6166 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 1.0027 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 2.5353 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 3.5783 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 2.8446 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 8 2 0 15 4 1 0 16 7 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 23 2 0 25 24 1 0 25 16 2 0 26 1 1 0 27 1 1 0 28 1 1 0 29 3 1 0 30 3 1 0 31 3 1 0 32 10 1 0 33 11 1 0 34 13 1 0 35 14 1 0 36 15 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 23 1 0 42 24 1 0 43 25 1 0 M END > (2002) LM3_4F9Y_A_403 > (2002) -646819.4056993691 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -2.7986 0.1900 -3.3352 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 0.7780 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 1.5422 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 2.1091 -1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 1.9034 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 1.2344 0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 0.6712 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 2.5205 1.2674 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3514 3.9745 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 2.4483 1.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 1.3178 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 1.4185 0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.2916 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 0.1507 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.2801 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 0.2139 0.7987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.9106 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -0.9077 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -2.1911 -0.5206 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -1.1106 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 -2.0315 0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -2.1073 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -3.0666 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -2.8702 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -1.8317 1.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 -1.3069 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -1.3338 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.7043 -3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 0.1264 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 1.9437 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 4.5383 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 4.0258 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 4.4168 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 3.2941 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 0.9639 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 2.0950 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 1.6573 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -1.4990 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -2.8283 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 -3.4619 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -1.7695 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -1.5152 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -0.2263 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.4952 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 5 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 11 1 0 17 16 2 0 18 17 1 0 18 13 2 0 19 18 1 0 20 19 1 0 20 14 2 0 21 17 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 1 0 27 25 1 0 27 22 2 0 28 3 1 0 29 7 1 0 8 30 1 1 31 9 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 15 1 0 36 15 1 0 37 15 1 0 38 20 1 0 39 21 1 0 40 24 1 0 41 26 1 0 42 26 1 0 43 26 1 0 44 27 1 0 M END > (2003) LMM_4C61_A_2133 > (2003) -1000892.5473020513 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -0.8216 -0.2340 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 1.0294 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 1.6002 1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 0.6870 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 0.6831 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 1.7108 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 -0.4026 -0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -1.4274 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -1.5521 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.4676 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 2.9149 -1.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 1.7405 -0.4587 S 0 0 0 0 0 6 0 0 0 0 0 0 2.0564 2.2736 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 1.2259 -0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 0.6753 -0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -0.0514 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -1.1135 0.8086 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4510 -0.4324 1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -2.0447 -0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3757 -3.3781 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -1.7678 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0955 -2.9539 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -1.1313 0.9481 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1106 1.4768 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 1.6793 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 2.5570 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -2.2752 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 2.6013 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 3.3215 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.6443 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 -0.5085 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -1.7357 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -1.7863 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -3.8810 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -1.0146 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -2.7175 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.9408 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 4 1 0 10 1 1 0 12 11 1 0 13 12 2 0 14 12 2 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 19 1 0 22 21 1 0 23 21 1 0 23 18 1 0 23 1 1 0 24 2 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 11 1 0 29 11 1 0 30 16 1 0 31 16 1 0 17 32 1 1 19 33 1 6 34 20 1 0 21 35 1 6 36 22 1 0 23 37 1 1 M END > (2004) LMS_4INJ_B_401 > (2004) -984195.1985952472 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 -1.0299 1.6708 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 1.3888 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 0.4843 -0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2936 0.4171 0.5423 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0122 0.3481 1.3435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9627 1.3087 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.1565 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 1.1293 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 3.3286 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -1.0999 1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9139 -1.3902 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1445 -0.7474 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.8673 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -2.0429 1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 -3.2470 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -1.0734 -0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -0.8445 -1.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.8327 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -3.0410 -1.9184 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 -1.6528 -1.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 1.5636 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 2.8137 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 0.6137 0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 1.5464 0.9512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 1.7115 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 0.8317 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -0.4822 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.6243 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -1.2467 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -2.4833 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 0.3022 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -1.2785 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 -0.1917 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -3.8267 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -3.0601 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -3.8164 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -0.2052 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -1.0439 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.8487 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 -3.1796 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -2.4290 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -0.8008 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 3.0402 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 2.6791 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.6504 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.3834 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 11 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 18 2 0 22 21 1 0 23 21 2 0 24 21 1 0 24 4 1 0 25 2 1 0 3 26 1 6 4 27 1 6 5 28 1 1 10 29 1 1 11 30 1 6 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 M CHG 2 9 -1 20 1 M END > (2005) LNV_3TI3_A_801 > (2005) -787542.9477819261 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 1.0299 -1.6713 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -1.3899 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.4850 -0.9808 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 -0.4173 0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0120 -0.3481 1.3433 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9628 -1.3085 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -2.1569 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -1.1297 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -3.3290 -0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.1001 1.4218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9136 1.3903 0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1440 0.7479 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.8681 0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 2.0428 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 3.2468 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 1.0729 -0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 0.8436 -1.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 1.8323 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 3.0403 -1.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 1.6532 -1.3465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.5628 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 -2.8122 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -0.6127 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -1.5462 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 -1.7131 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -0.8321 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 0.4821 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.6244 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.2473 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 2.4835 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -0.3017 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 1.2791 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 0.1926 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 3.8161 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 3.8268 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 3.0597 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 0.2046 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 1.0427 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 3.8484 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 3.1783 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.4299 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 0.8015 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 -3.6493 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -3.0386 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 -2.6768 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -2.3833 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 11 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 18 2 0 22 21 1 0 23 21 2 0 24 21 1 0 24 4 1 0 25 2 1 0 3 26 1 6 4 27 1 6 5 28 1 1 10 29 1 1 11 30 1 6 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 M CHG 2 9 -1 20 1 M END > (2006) LNV_3TI8_A_901 > (2006) -787540.3388436973 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 1.0292 1.6709 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 1.3885 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 0.4837 0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 0.4166 -0.5429 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0123 0.3478 -1.3438 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9623 1.3087 -0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 2.1569 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 3.3290 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 1.1299 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -1.1001 -1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9145 -1.3896 -0.5976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1449 -0.7461 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -0.8664 -0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -2.0432 -1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -3.2476 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -1.0731 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.8450 1.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.8334 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -1.6536 1.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -3.0418 1.9167 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 1.5638 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 2.8147 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 0.6138 -0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 1.5460 -0.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 1.7112 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.8307 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -0.4827 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.6238 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -1.2471 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -2.4827 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.3036 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -1.2764 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -0.1914 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -3.0613 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -3.8163 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -3.8279 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -0.2046 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -1.0443 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -2.4301 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -0.8017 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -3.8491 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -3.1803 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 2.6783 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 3.6489 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 3.0465 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 2.3830 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 11 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 18 2 0 22 21 1 0 23 21 2 0 24 21 1 0 24 4 1 0 25 2 1 0 3 26 1 1 4 27 1 1 5 28 1 6 10 29 1 6 11 30 1 1 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 M CHG 2 9 -1 20 1 M END > (2007) LNV_4HZW_A_509 > (2007) -787540.8195421783 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 -1.0291 1.6709 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 1.3883 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.4835 -0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2938 0.4165 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0123 0.3478 1.3439 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9623 1.3089 0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 2.1570 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 1.1301 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 3.3291 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -1.1000 1.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9144 -1.3897 0.5972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1451 -0.7464 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -0.8665 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -2.0433 1.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -3.2474 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -1.0730 -0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -0.8453 -1.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.8335 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -1.6537 -1.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -3.0419 -1.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 1.5639 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 2.8150 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 0.6139 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 1.5461 0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.7109 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 0.8306 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -0.4827 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 0.6238 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2467 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -2.4828 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 0.3032 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -1.2771 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2498 -0.1911 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -3.8156 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -3.8282 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -3.0605 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -0.2045 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -1.0445 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -2.4300 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 -0.8017 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -3.8493 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -3.1805 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 3.6488 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.0474 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 2.6784 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 2.3830 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 11 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 18 2 0 22 21 1 0 23 21 2 0 24 21 1 0 24 4 1 0 25 2 1 0 3 26 1 6 4 27 1 6 5 28 1 1 10 29 1 1 11 30 1 6 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 M CHG 2 9 -1 20 1 M END > (2008) LNV_4MWU_A_513 > (2008) -787540.5101280091 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 1.0298 1.6715 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 1.3899 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 0.4850 0.9806 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2937 0.4171 -0.5421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0121 0.3481 -1.3435 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9627 1.3086 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 2.1572 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 3.3292 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 1.1300 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -1.1000 -1.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9137 -1.3903 -0.5976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1444 -0.7482 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -0.8684 -0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -2.0429 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -3.2465 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.0727 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -0.8436 1.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -1.8322 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -3.0401 1.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -1.6530 1.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 1.5624 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 2.8119 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 0.6123 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 1.5457 -0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.7132 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 0.8321 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -0.4826 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 0.6242 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.2468 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -2.4835 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.3014 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -1.2796 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -0.1926 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -3.8265 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -3.0588 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -3.8160 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.2043 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -1.0426 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -3.8480 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -3.1781 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -2.4297 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -0.8014 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 3.6478 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 3.0413 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 2.6749 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 2.3829 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 11 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 18 2 0 22 21 1 0 23 21 2 0 24 21 1 0 24 4 1 0 25 2 1 0 3 26 1 1 4 27 1 1 5 28 1 6 10 29 1 6 11 30 1 1 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 M CHG 2 9 -1 20 1 M END > (2009) LNV_4MWY_A_513 > (2009) -787536.2542817211 $$$$ RDKit 3D 46 46 0 0 0 0 0 0 0 0999 V2000 1.0296 1.6709 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.3886 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 0.4840 0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2936 0.4170 -0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0124 0.3480 -1.3438 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9627 1.3088 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 2.1567 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 1.1296 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 3.3288 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -1.0999 -1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9141 -1.3902 -0.5976 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1448 -0.7471 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -0.8672 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -2.0428 -1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -3.2473 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -1.0734 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.8448 1.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -1.8329 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -1.6529 1.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -3.0412 1.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 1.5637 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 2.8144 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 0.6134 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 1.5464 -0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 1.7113 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 0.8313 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -0.4822 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.6242 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -1.2468 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -2.4833 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 0.3025 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -1.2780 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -0.1917 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -3.8166 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -3.8269 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -3.0609 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -0.2052 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -1.0442 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 -2.4292 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -0.8011 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -3.8488 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -3.1798 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 3.0499 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 2.6755 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 3.6473 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 2.3838 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 10 1 0 15 14 1 0 16 11 1 0 17 3 1 0 18 17 1 0 19 18 1 0 20 18 2 0 22 21 1 0 23 21 2 0 24 21 1 0 24 4 1 0 25 2 1 0 3 26 1 1 4 27 1 1 5 28 1 6 10 29 1 6 11 30 1 1 31 12 1 0 32 12 1 0 33 13 1 0 34 15 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 22 1 0 44 22 1 0 45 22 1 0 46 24 1 0 M CHG 2 9 -1 20 1 M END > (2010) LNV_4QN6_A_511 > (2010) -787540.137648375 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 1.1512 1.9533 2.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 2.8039 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 3.8603 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 2.8961 0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 1.9167 -0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2740 0.5861 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 0.6121 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 2.4584 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 1.3519 -2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 0.5664 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 0.7339 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 0.0315 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -0.8374 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -0.9867 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -1.7813 1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -1.0462 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -1.4370 1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 -2.5409 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 0.1118 -0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 0.9697 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -0.3116 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -0.5509 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.8582 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -2.3831 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -1.7874 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -0.4042 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -0.0827 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -2.6374 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -2.1886 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 3.6915 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 4.8523 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 3.7976 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 3.5625 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 1.7358 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 1.5937 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 2.8420 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 3.2808 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 0.6845 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 1.7996 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 1.4136 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -0.4763 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -1.7845 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.3546 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -3.2777 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -2.2381 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -2.9793 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 0.8680 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 2.0131 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 0.6805 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.6010 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.4509 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -1.3774 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -3.0564 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -1.8477 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 13 1 0 18 17 1 0 19 12 1 0 20 19 1 0 21 14 2 0 21 10 1 0 22 21 1 0 22 6 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 26 7 1 0 27 26 2 0 28 25 1 0 29 28 1 0 30 3 1 0 31 3 1 0 32 3 1 0 33 4 1 0 5 34 1 1 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 9 1 0 40 11 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 18 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 20 1 0 50 23 1 0 51 24 1 0 52 29 1 0 53 29 1 0 54 29 1 0 M END > (2011) LOC_4O2B_B_503 > (2011) -853639.3841370736 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 1.1435 1.9638 2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 2.8112 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 3.8695 2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 2.8974 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 1.9161 -0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2746 0.5853 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 0.6112 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 2.4552 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 1.3474 -2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.5633 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 0.7305 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 0.0294 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -0.8380 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -0.9870 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.7800 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.0429 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 -1.4364 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -2.5413 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 0.1094 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 0.9660 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -0.3131 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -0.5519 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -1.8591 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -2.3839 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 -1.7883 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -0.4050 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -0.0832 -1.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -2.6386 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -2.1907 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 3.8143 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 3.6958 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 4.8600 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 3.5612 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 1.7362 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 1.5929 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 2.8379 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 3.2779 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.6793 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.7937 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 1.4091 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -0.3511 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -0.4729 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -1.7800 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -2.2397 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -2.9797 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -3.2777 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 0.6757 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 0.8642 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 2.0097 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -2.6020 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -3.4517 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -1.3812 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 -3.0596 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 -1.8478 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 13 1 0 18 17 1 0 19 12 1 0 20 19 1 0 21 14 2 0 21 10 1 0 22 21 1 0 22 6 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 26 7 1 0 27 26 2 0 28 25 1 0 29 28 1 0 30 3 1 0 31 3 1 0 32 3 1 0 33 4 1 0 5 34 1 1 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 9 1 0 40 11 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 18 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 20 1 0 50 23 1 0 51 24 1 0 52 29 1 0 53 29 1 0 54 29 1 0 M END > (2012) LOC_5EYP_B_502 > (2012) -853639.2508168857 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -1.1400 -1.9682 2.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 -2.8134 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -3.8719 2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -2.8972 0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.9159 -0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2752 -0.5849 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 -0.6103 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -2.4546 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -1.3465 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 -0.5629 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.7302 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -0.0292 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 0.8379 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 0.9867 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.7791 1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 1.0414 2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 1.4365 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 2.5427 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -0.1091 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 -0.9654 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 0.3132 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.5522 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 1.8595 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 2.3843 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 1.7890 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 0.4066 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 0.0861 -1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 2.6387 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 2.1903 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -4.8623 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -3.8170 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -3.6986 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -3.5593 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.7365 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -1.5918 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -2.8372 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -3.2774 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -0.6781 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -1.7924 -3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -1.4086 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 1.7779 3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 0.3488 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 0.4721 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 2.9817 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.2781 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.2426 2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 -0.8632 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -2.0092 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.6749 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 2.6023 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 3.4518 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 3.0579 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 1.8508 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 1.3782 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 13 1 0 18 17 1 0 19 12 1 0 20 19 1 0 21 14 2 0 21 10 1 0 22 21 1 0 22 6 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 26 7 1 0 27 26 2 0 28 25 1 0 29 28 1 0 30 3 1 0 31 3 1 0 32 3 1 0 33 4 1 0 5 34 1 1 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 9 1 0 40 11 1 0 41 16 1 0 42 16 1 0 43 16 1 0 44 18 1 0 45 18 1 0 46 18 1 0 47 20 1 0 48 20 1 0 49 20 1 0 50 23 1 0 51 24 1 0 52 29 1 0 53 29 1 0 54 29 1 0 M END > (2013) LOC_6IN1_A_200 > (2013) -853638.5744227816 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.9257 0.9571 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.0911 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -1.0982 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -0.5202 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 0.7936 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 1.1822 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -1.2070 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 0.9527 0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -0.0169 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -1.1968 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 0.7797 -1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -0.0924 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 0.8231 1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.3468 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -2.2458 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 2.2592 -0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -0.0204 0.0982 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3992 1.8173 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5158 -1.1361 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 1.5204 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -2.0446 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -2.0230 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 0.2392 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 1.7041 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 2 0 8 2 1 0 8 1 2 0 9 6 1 0 9 3 1 0 9 2 1 0 10 7 1 0 12 10 2 0 12 1 1 0 15 3 2 0 16 6 2 0 17 14 2 0 17 13 2 0 17 12 1 0 17 11 1 0 18 1 1 0 19 4 1 0 20 5 1 0 21 7 1 0 22 10 1 0 23 11 1 0 24 11 1 0 M END > (2014) LOT_6SP9_A_407 > (2014) -759989.7966895555 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.0932 -0.4364 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -0.1222 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3573 -1.1356 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6034 -0.2526 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1243 1.1704 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4704 2.1868 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 0.5177 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -0.0458 -1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -2.2507 -0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -0.5886 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 1.0948 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -1.4080 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -0.4533 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -1.4912 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -0.3187 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 1.4689 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 2.2340 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 3.1669 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 1.8967 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 1.3805 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 0.3732 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.9409 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -1.5137 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 2 8 1 6 9 3 1 0 10 4 1 0 11 5 1 0 11 2 1 0 12 1 1 0 13 1 1 0 3 14 1 1 4 15 1 6 5 16 1 1 17 6 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 M END > (2015) LRH_2UYT_A_1481 > (2015) -384277.2845977744 $$$$ RDKit 3D 66 71 0 0 0 0 0 0 0 0999 V2000 0.3158 0.8880 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 3.7114 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 1.4373 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 0.5843 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -1.2447 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -0.3072 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7355 0.7051 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 1.5480 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -0.3432 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 2.9628 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 3.4937 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 0.8579 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -0.4982 0.4955 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -0.5185 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 1.6893 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -3.2257 0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -2.2870 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 -2.4934 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 -1.6034 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -0.2834 -0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 0.2538 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 -0.4968 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3916 -1.8505 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -2.3998 -0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -3.6809 -0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -3.7482 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -1.0003 0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.3769 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 1.8592 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 2.3906 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 4.2662 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 3.5227 -0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -0.8102 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 -1.3668 0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 -2.7583 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 0.7881 -1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 4.4577 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 2.5034 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6080 -1.5935 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 -2.1026 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 1.2859 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6832 0.3808 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 2.3855 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 1.9234 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -0.0291 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 -0.8734 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 3.7105 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 2.8048 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 4.4275 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.7476 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 1.3303 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 -0.0068 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 -2.5226 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -4.6902 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 -0.2910 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -2.4424 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 2.5613 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 0.8954 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 1.6575 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 2.5326 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 5.3114 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 4.2427 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 3.5983 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -3.1929 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -3.3033 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -2.8620 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 3 1 0 8 7 1 0 9 5 1 0 11 10 1 0 11 2 1 0 12 6 2 0 12 4 1 0 13 6 1 0 13 7 1 0 13 5 1 0 14 1 1 0 15 10 1 0 15 1 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 24 19 1 0 25 24 1 0 26 25 2 0 26 18 1 0 27 17 1 0 27 14 1 0 28 14 2 0 29 15 1 0 30 29 1 0 30 2 1 0 31 2 1 0 32 31 1 0 33 28 1 0 33 4 2 0 34 33 1 0 34 6 1 0 35 34 1 0 36 9 1 0 36 8 1 0 37 2 1 0 38 3 1 0 39 5 1 0 40 5 1 0 41 7 1 0 42 7 1 0 43 8 1 0 44 8 1 0 45 9 1 0 46 9 1 0 47 10 1 0 48 10 1 0 49 11 1 0 50 11 1 0 51 21 1 0 52 22 1 0 53 23 1 0 54 26 1 0 55 27 1 0 56 28 1 0 57 29 1 0 58 29 1 0 59 30 1 0 60 30 1 0 61 31 1 0 62 31 1 0 63 32 1 0 64 35 1 0 65 35 1 0 66 35 1 0 M END > (2016) LRS_6O94_A_502 > (2016) -1026324.994491287 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 4.7557 1.6628 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 1.5844 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 0.1549 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -1.9101 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -2.2699 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9626 -1.3090 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 0.0457 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 0.4020 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 -0.5643 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.5403 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -0.2981 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.5643 0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.3055 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 1.4028 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 1.2118 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -0.0739 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -1.1695 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -0.9875 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -0.3434 0.3217 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.7788 0.8879 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 -1.5132 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 -0.7590 -1.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 0.3791 -2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 2.5292 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -2.6642 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 -3.3151 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9960 -1.6176 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 0.7918 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -1.3580 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 1.5473 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 2.3989 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 2.0401 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.1542 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -1.8480 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1980 -1.3436 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 0.0399 -3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1742 1.1148 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 0.8519 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 1 1 0 8 7 1 0 9 8 2 0 9 4 1 0 9 3 1 0 10 2 2 0 11 3 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 16 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 1 0 24 1 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 11 1 0 30 12 1 0 31 14 1 0 32 15 1 0 33 17 1 0 34 18 1 0 35 22 1 0 36 23 1 0 37 23 1 0 38 23 1 0 M END > (2017) LS1_1KE5_A_299 > (2017) -883303.8672397388 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 4.1524 2.5614 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 2.5777 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 1.1692 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.9615 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 -1.4086 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -0.5036 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 0.8460 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 1.2748 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 0.3880 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 3.5714 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.7056 0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -2.3015 0.3487 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -3.3342 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -2.7596 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 1.5140 0.3335 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 1.0455 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -0.3136 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -0.7555 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 0.1377 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 1.4927 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 1.9472 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 -0.3469 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -0.4490 -0.3208 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.7968 0.8576 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0395 -1.1615 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 -1.4461 -1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -0.8657 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 3.3855 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 -0.8772 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 1.5533 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -4.3921 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.5187 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -0.9971 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -1.8080 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 2.1881 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.9986 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 0.3405 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 -1.3494 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -2.2959 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -1.3476 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -0.9506 -3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 0.1890 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 1 1 0 8 7 1 0 9 8 2 0 9 4 1 0 9 3 1 0 10 2 2 0 11 3 2 0 12 4 1 0 13 12 1 0 14 13 2 0 14 5 1 0 15 11 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 26 1 0 28 1 1 0 29 6 1 0 30 7 1 0 31 13 1 0 32 15 1 0 33 17 1 0 34 18 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 22 1 0 39 26 1 0 40 27 1 0 41 27 1 0 42 27 1 0 M END > (2018) LS2_1KE6_A_299 > (2018) -1225894.7432813195 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 5.3200 1.7010 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 1.6014 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 0.1696 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -1.8694 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -2.2085 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 -1.2337 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 0.1150 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 0.4509 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -0.5299 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 2.5462 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -0.3047 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 0.5360 -0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 0.2510 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -1.0492 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -1.2565 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -0.1799 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 1.1123 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 1.3296 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -0.4641 -0.7136 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.1219 0.6871 -1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -1.7451 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.5439 0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 0.0788 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 0.0665 2.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 0.7494 0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 2.5746 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -2.6345 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -3.2487 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5863 -1.5263 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 0.8723 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -1.3675 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 1.5235 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -1.8965 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -2.2478 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 1.9281 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.3321 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 0.2018 3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -0.6111 3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 1.4072 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5519 0.9500 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 1 1 0 8 7 2 0 9 4 2 0 9 3 1 0 9 8 1 0 10 2 2 0 11 3 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 16 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 1 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 18 1 0 37 24 1 0 38 24 1 0 39 25 1 0 40 25 1 0 M END > (2019) LS5_4FKP_A_301 > (2019) -952087.6935715709 $$$$ RDKit 3D 52 56 0 0 0 0 0 0 0 0999 V2000 -3.2270 -1.0344 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 -1.4227 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.4411 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 0.9225 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 1.3029 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 0.3132 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 2.0339 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 2.7512 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -1.8386 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -0.7623 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -0.7454 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 0.5283 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 1.8557 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 3.9870 -0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 3.8134 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 3.1499 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -0.7519 -0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 -1.9388 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -2.9294 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -1.9242 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -2.9867 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -2.7055 -0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.4731 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -0.9249 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 0.3087 0.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 0.9968 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 0.5012 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -0.7625 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3318 -0.8578 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -2.4624 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 2.3399 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.0627 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 2.6397 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 2.9799 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 2.1042 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 -2.5075 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 -2.4438 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2515 0.0641 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 -0.6534 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 -1.6976 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 4.8104 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 3.1849 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 3.0092 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 3.8055 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 0.0171 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -3.9425 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 1.9941 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 1.1076 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -1.2410 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8779 -1.7965 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 -0.8140 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0333 -0.0332 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 9 1 1 0 11 10 1 0 11 9 1 0 12 11 1 0 12 6 1 0 13 7 1 0 13 4 1 0 14 8 1 0 15 14 1 0 16 15 1 0 16 13 1 0 17 3 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 24 20 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 11 1 0 30 2 1 0 31 5 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 45 17 1 0 46 21 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 29 1 0 51 29 1 0 52 29 1 0 M END > (2020) LS7_6O8U_D_501 > (2020) -824811.9606841521 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 2.0244 1.7605 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 1.9303 1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 1.0528 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -0.0452 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 -0.8285 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.5683 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 0.5089 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 1.3078 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -0.3672 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -1.5899 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -1.8450 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -2.9088 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -3.0581 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.1419 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -1.0873 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 -0.9697 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -0.1183 1.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 0.6953 0.1799 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.1734 2.0811 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 0.3249 -1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 0.0488 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 -2.7476 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -3.3528 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 0.7844 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 1.8615 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 2.9556 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 2.9636 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 1.9036 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 0.8078 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -0.2739 -2.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -0.3741 -2.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 2.5603 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 0.7881 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -1.6444 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 -1.1944 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 0.7288 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 2.1572 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -3.5977 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -3.8818 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -2.2294 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.1621 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 0.5599 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 -1.0133 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 0.2553 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5616 0.5625 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -2.4130 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -3.5206 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -2.6049 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -3.7200 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -4.1803 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.7830 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 3.7965 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.9309 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.3844 -3.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -1.3634 -3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.2864 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 15 1 0 18 17 1 0 19 18 2 0 20 18 2 0 21 18 1 0 22 10 1 0 23 22 1 0 24 9 1 0 25 24 2 0 25 1 1 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 29 1 0 31 30 1 0 32 1 1 0 33 1 1 0 34 5 1 0 35 6 1 0 36 7 1 0 37 8 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 16 1 0 42 17 1 0 43 21 1 0 44 21 1 0 45 21 1 0 46 22 1 0 47 22 1 0 48 23 1 0 49 23 1 0 50 23 1 0 51 26 1 0 52 27 1 0 53 28 1 0 54 31 1 0 55 31 1 0 56 31 1 0 M END > (2021) LSJ_4LSJ_A_801 > (2021) -1080891.881480703 $$$$ RDKit 3D 56 58 0 0 0 0 0 0 0 0999 V2000 -1.8065 -1.1903 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 2.5693 1.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -1.9970 -1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 0.7590 -1.7299 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.2309 1.3302 2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 0.1129 -0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -3.0727 1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 0.4783 1.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -3.3218 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 1.0184 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -1.9406 1.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -1.3057 -0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 2.3510 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.2506 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 3.1188 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 4.3881 0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -0.5384 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 2.6022 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 1.4851 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -0.6379 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 0.4733 0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 -1.6297 0.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5742 0.0309 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 0.3267 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 2.1544 -1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -0.8987 0.5098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3850 -1.8880 1.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3088 -2.0670 0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0808 -1.8472 -1.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3325 -0.9312 -2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 0.2511 -2.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 0.9572 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -3.8036 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -3.3247 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -2.7094 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -1.1430 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 0.7878 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 4.6915 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 4.7865 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3314 -1.5463 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 1.3243 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -0.9964 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 0.3546 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -2.5689 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 0.1047 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 1.0264 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -0.6016 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 -0.0861 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 1.3374 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 0.3804 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -0.9664 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -1.4670 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -1.2599 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -2.8053 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -0.6330 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -1.4372 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 2 2 0 6 4 1 0 6 1 1 0 8 5 1 0 10 8 2 0 13 10 1 0 14 4 1 0 15 13 2 0 15 2 1 0 16 15 1 0 18 13 1 0 19 18 2 0 20 17 1 0 21 19 1 0 21 10 1 0 22 20 1 0 22 11 1 0 22 1 1 0 23 17 1 0 24 17 1 0 25 4 2 0 26 21 1 0 26 12 1 0 27 26 1 0 27 7 1 0 28 27 1 0 28 9 1 0 29 28 1 0 29 12 1 0 30 29 1 0 30 14 1 0 31 4 2 0 32 5 1 0 33 7 1 0 34 9 1 0 35 11 1 0 36 11 1 0 37 6 1 0 38 16 1 0 39 16 1 0 40 17 1 0 41 19 1 0 42 20 1 0 43 20 1 0 22 44 1 6 45 23 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 24 1 0 26 51 1 1 27 52 1 1 28 53 1 1 29 54 1 6 55 30 1 0 56 30 1 0 M END > (2022) LSS_5AH5_B_1818 > (2022) -1213559.5834165004 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 -2.9407 1.0706 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 1.4465 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 0.4559 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -0.9054 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -1.2732 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -0.2736 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1466 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -3.8226 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 1.8867 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 0.8526 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 0.8096 0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6329 -0.4775 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -1.8479 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -3.9881 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -2.7467 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 -2.0168 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 0.7554 -0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.9389 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 2.9310 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 1.9143 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 2.9689 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 2.6774 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 1.4464 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 0.9094 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -0.3210 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -1.0164 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 -0.5322 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 0.7281 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 0.8934 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 -0.1837 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 2.4836 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -2.3077 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -3.0125 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -3.7907 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -4.8232 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -3.2062 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 2.4361 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 2.6055 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 0.6438 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1136 0.1058 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8124 1.8346 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -2.9685 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -2.1116 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -1.0423 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.6109 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.0159 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 3.9258 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -2.0107 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 -1.1444 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 1.1982 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 1.8030 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 0.9193 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 -0.9866 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 1 0 9 1 1 0 11 10 1 6 11 9 1 0 12 11 1 0 12 6 1 0 13 7 1 0 13 4 1 0 14 8 1 0 15 14 1 0 16 15 1 0 16 13 1 0 17 3 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 24 20 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 23 1 0 28 27 2 0 29 11 1 0 30 29 1 0 31 2 1 0 32 5 1 0 33 7 1 0 34 7 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 9 1 0 39 10 1 0 40 10 1 0 41 10 1 0 42 15 1 0 43 15 1 0 44 16 1 0 45 16 1 0 46 17 1 0 47 21 1 0 48 26 1 0 49 27 1 0 50 28 1 0 51 29 1 0 52 29 1 0 53 30 1 0 M END > (2023) LSV_6O95_A_502 > (2023) -872041.1019615193 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -2.2360 1.1389 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.1770 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -1.0894 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -0.8147 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -0.5073 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 0.6493 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.7921 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -1.1600 -0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 0.8944 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -0.2389 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 0.6520 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.4836 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 2.0071 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -1.8354 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -1.5012 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -1.7183 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 -0.0050 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 0.5150 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.5487 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 0.9291 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 1.6465 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -0.1044 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 0.3426 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -0.7608 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 0.6414 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -0.8990 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 5 2 0 9 2 1 0 10 2 1 0 11 1 1 0 12 1 1 0 13 1 1 0 14 3 1 0 15 3 1 0 16 4 1 0 17 4 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 7 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 10 1 0 M END > (2024) LTL_1I05_A_408 > (2024) -291951.94272315135 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 -2.6406 -1.4429 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -0.2359 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 0.3956 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 0.6475 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 0.2710 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0848 -0.6753 0.8235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0518 -2.0168 0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -0.4244 1.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6746 0.4178 2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.1561 0.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6735 -0.8494 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -1.4387 -1.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 1.3715 -0.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 1.5485 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.6330 -0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 1.0988 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.9317 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -0.3800 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 1.6446 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -0.2675 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.4874 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -2.1396 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.3809 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 1.2874 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 0.4506 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -1.6133 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -0.3180 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -1.9613 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 2.1865 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 2 0 16 3 1 0 17 3 1 0 18 3 1 0 19 4 1 0 5 20 1 6 6 21 1 1 22 7 1 0 8 23 1 1 24 9 1 0 10 25 1 1 26 11 1 0 27 11 1 0 28 12 1 0 29 13 1 0 M END > (2025) LTM_2XM1_B_1716 > (2025) -501684.39752768894 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 2.2639 -1.2882 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -0.6219 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -0.9055 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.8027 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 2.9406 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 2.4284 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -0.0540 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 1.1688 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -1.1036 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -1.8938 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -2.5570 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -2.2467 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 0.7748 1.0129 S 0 0 0 0 0 6 0 0 0 0 0 0 3.9040 0.3762 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 1.3747 0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 1.7788 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 2.3547 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 3.0057 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 3.4160 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 2.3576 -0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 1.1536 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 1.0284 -1.7322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -0.9566 -2.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 0.1145 -0.8357 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 0.0850 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 1.0143 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 -0.0994 1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 -1.1348 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -2.9556 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -2.5164 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -3.1583 0.4947 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -2.6976 1.9089 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 -1.2015 0.5456 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -1.0330 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -0.3503 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 2.4366 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 2.0890 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 -1.9764 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -2.1311 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 -3.2956 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 1.3020 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 2.3205 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 3.4708 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 3.7515 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 4.2430 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 2.3505 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -0.7887 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9204 1.8313 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 -2.0347 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 6 4 2 0 10 3 2 0 11 10 1 0 12 11 2 0 12 1 1 0 13 4 1 0 13 2 1 0 14 13 2 0 15 13 2 0 16 4 1 0 17 16 2 0 17 5 1 0 18 6 1 0 18 5 2 0 19 5 1 0 20 19 1 0 21 20 1 0 22 21 2 0 22 7 1 0 23 7 3 0 24 21 1 0 25 24 1 0 25 9 1 0 25 8 2 0 26 8 1 0 27 26 2 0 28 27 1 0 28 9 2 0 29 12 1 0 30 29 1 0 31 30 1 0 32 30 1 0 33 30 1 0 34 1 1 0 35 3 1 0 36 6 1 0 37 8 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 24 1 0 48 26 1 0 49 28 1 0 M END > (2026) LTS_4LTS_A_601 > (2026) -1260144.0755267157 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.4958 2.3641 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 1.1638 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 0.5073 -0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.8033 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 -1.3597 -0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -1.6161 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -0.9732 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 0.3675 0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 1.1184 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7389 0.3356 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 0.1861 0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2985 -1.2675 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.0927 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 0.5826 -1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 1.5823 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -2.3470 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -0.7450 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -2.6887 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -1.4969 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.9674 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 0.8409 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -1.6523 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -1.2752 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -1.6619 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 2.5610 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 1.6142 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 15 9 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 7 1 0 9 20 1 1 11 21 1 1 22 12 1 0 23 12 1 0 24 13 1 0 25 15 1 0 26 15 1 0 M END > (2027) LTT_2NO9_A_302 > (2027) -487677.59975443454 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1940 1.8209 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 3.1029 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 1.8834 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -1.6173 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 0.7239 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -2.9513 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 -0.5181 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 0.5692 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -0.5962 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 2.1749 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.5849 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 0.0730 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -1.8801 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -1.7940 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -0.6052 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -0.4501 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.7977 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 0.9766 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 -0.0951 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -1.3297 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -1.5072 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 2.7236 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 3.0149 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -2.3923 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 0.7687 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 2.8366 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 0.9931 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -2.7142 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.6264 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 -2.1417 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -2.4708 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 3 1 0 7 5 2 0 7 4 1 0 9 7 1 0 11 9 2 0 11 8 1 0 11 1 1 0 13 9 1 0 13 6 2 0 14 13 1 0 15 14 2 0 15 8 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 10 1 0 19 18 2 0 19 12 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 10 1 0 27 12 1 0 28 14 1 0 29 17 1 0 30 20 1 0 31 21 1 0 M END > (2028) LU2_3SZ1_B_1 > (2028) -646149.1354052493 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 2.1922 -1.8209 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -3.1045 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -1.8845 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 1.6157 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -0.7255 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 2.9518 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 0.5170 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -0.5676 -0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 0.5963 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 -2.1773 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -0.5843 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -0.0744 -0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 1.8808 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 1.7958 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 0.6072 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.4521 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.7973 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.9773 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.0948 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 1.3312 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 1.5099 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -2.7231 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -3.0172 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 2.3913 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 -0.7714 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 -2.8391 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 -0.9955 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 2.7167 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -1.6265 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 2.1436 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 2.4749 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 3 1 0 7 5 2 0 7 4 1 0 9 7 1 0 11 9 2 0 11 8 1 0 11 1 1 0 13 9 1 0 13 6 2 0 14 13 1 0 15 14 2 0 15 8 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 10 1 0 19 12 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 10 1 0 27 12 1 0 28 14 1 0 29 17 1 0 30 20 1 0 31 21 1 0 M END > (2029) LU2_4DGN_A_401 > (2029) -646148.2903718231 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 2.1930 -1.8209 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -3.1037 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -1.8839 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 1.6165 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -0.7247 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 2.9513 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 0.5175 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -0.5684 -0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 0.5962 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -2.1755 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -0.5847 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -0.0740 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 1.8804 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 1.7950 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 0.6063 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.4512 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.7971 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -0.9767 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.0948 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 1.3300 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 1.5082 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -2.7234 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -3.0161 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 2.3917 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -0.7700 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 -2.8365 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 -0.9943 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.7156 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -1.6257 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 2.1419 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.4723 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 3 1 0 7 5 2 0 7 4 1 0 9 7 1 0 11 9 2 0 11 8 1 0 11 1 1 0 13 9 1 0 13 6 2 0 14 13 1 0 15 14 2 0 15 8 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 10 1 0 19 12 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 10 1 0 27 12 1 0 28 14 1 0 29 17 1 0 30 20 1 0 31 21 1 0 M END > (2030) LU2_5II2_B_802 > (2030) -646130.6721138359 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1938 -1.8209 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 -3.1030 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 -1.8834 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 1.6171 0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -0.7241 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 2.9513 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 0.5179 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -0.5691 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 0.5962 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 -2.1747 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -0.5849 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 -0.0733 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 1.8801 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 1.7943 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 0.6055 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 0.4503 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -0.7974 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -0.9765 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 0.0949 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 1.3295 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 1.5073 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -2.7235 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -3.0150 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 2.3921 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -0.7690 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -2.8362 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.9932 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 2.7147 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.6259 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 2.1412 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 2.4708 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 3 1 0 7 5 2 0 7 4 1 0 9 7 1 0 11 9 2 0 11 8 1 0 11 1 1 0 13 9 1 0 13 6 2 0 14 13 1 0 15 14 2 0 15 8 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 10 1 0 19 18 2 0 19 12 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 10 1 0 27 12 1 0 28 14 1 0 29 17 1 0 30 20 1 0 31 21 1 0 M END > (2031) LU2_6M8A_A_501 > (2031) -646148.889113871 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.4179 0.4744 -0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0782 0.4267 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 0.7548 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.1633 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -0.7196 -0.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -0.5505 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 0.8902 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -0.4698 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8971 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.3398 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 1.4071 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 0.8110 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -0.5438 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 -1.2219 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 1.5540 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 2.5273 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -2.5582 0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -1.1906 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.4234 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.4719 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.5669 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 1.1521 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 0.6910 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 1.7768 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -1.3683 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -1.6461 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -1.2988 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 1.2898 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 -1.1012 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 2.6073 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 -3.0765 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -3.0560 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 8 7 2 0 9 8 1 0 10 9 1 0 10 1 1 0 11 10 1 0 11 7 1 0 13 12 1 0 14 13 2 0 14 8 1 0 15 12 2 0 15 7 1 0 16 11 2 0 17 14 1 0 18 6 2 0 19 4 2 0 1 20 1 6 21 2 1 0 22 2 1 0 23 3 1 0 24 3 1 0 25 5 1 0 26 9 1 0 27 9 1 0 28 12 1 0 29 13 1 0 30 15 1 0 31 17 1 0 32 17 1 0 M END > (2032) LVY_4V30_B_151 > (2032) -560891.3798174243 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.4180 0.4744 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0801 0.4273 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 0.7548 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.1637 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 -0.7190 0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -0.5508 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 0.8904 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.4695 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.8966 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 0.3400 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4071 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.8111 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -0.5437 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -1.2216 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.5540 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 2.5271 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -2.5578 -0.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -1.1914 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -0.4248 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 1.4718 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -0.5660 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 1.1533 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.6912 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 1.7766 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 -1.3681 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -1.6467 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -1.2966 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 1.2898 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 -1.1012 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 2.6072 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -3.0763 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -3.0553 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 8 7 2 0 9 8 1 0 10 9 1 0 10 1 1 0 11 10 1 0 11 7 1 0 13 12 1 0 14 13 2 0 14 8 1 0 15 12 2 0 15 7 1 0 16 11 2 0 17 14 1 0 18 6 2 0 19 4 2 0 1 20 1 1 21 2 1 0 22 2 1 0 23 3 1 0 24 3 1 0 25 5 1 0 26 9 1 0 27 9 1 0 28 12 1 0 29 13 1 0 30 15 1 0 31 17 1 0 32 17 1 0 M END > (2033) LVY_5FQD_B_1438 > (2033) -560892.2633920197 $$$$ RDKit 3D 43 47 0 0 0 0 0 0 0 0999 V2000 -5.3945 0.8218 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 -0.2876 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 -1.1117 -0.8194 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9165 -0.5536 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7465 0.6207 0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 0.6621 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 -0.5699 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -0.9596 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 -0.1076 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 1.1094 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2937 1.5045 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 -0.4017 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 -1.1863 0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 0.7422 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -0.5493 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.0697 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.3374 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 1.6821 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 0.5315 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -0.9382 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -2.1384 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.5857 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -0.4064 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 1.8247 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 1.6877 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -1.8431 0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2623 -1.0896 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 1.2218 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 -1.8980 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 -0.3791 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4053 1.7443 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 2.4436 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -2.0908 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 1.5308 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 2.0958 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -1.2203 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 2.6779 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 2.4365 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -2.0700 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -2.4598 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8247 -1.2677 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8202 -0.3835 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1531 -2.0242 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 6 2 0 11 10 1 0 13 12 1 0 13 7 1 0 14 12 2 0 14 6 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 19 15 1 0 20 16 1 0 20 12 1 0 21 20 2 0 22 19 1 0 23 22 2 0 23 2 1 0 24 1 1 0 25 24 2 0 25 22 1 0 26 15 1 0 27 4 1 0 28 5 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 13 1 0 34 14 1 0 35 17 1 0 36 23 1 0 37 24 1 0 38 25 1 0 39 26 1 0 40 26 1 0 41 27 1 0 42 27 1 0 43 27 1 0 M END > (2034) LWJ_5B7V_A_801 > (2034) -738177.8849071286 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.6980 2.1831 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 1.1914 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 0.4380 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 0.8758 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -0.0477 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.3992 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -1.8296 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -0.9209 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -1.1089 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 0.0708 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7184 0.1837 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -3.1475 0.4549 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.4422 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 1.6053 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 1.6629 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.5465 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.1950 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -1.3902 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 1.8927 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 2.5790 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 1.6907 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 3.0036 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 1.9209 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -2.1291 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -2.0064 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 2.3121 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 2.4321 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 0.2309 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -1.5021 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.3249 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -2.2784 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 1.1944 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 2.2816 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 2.7139 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 10 2 1 0 11 10 2 0 12 7 1 0 13 5 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 1 0 18 17 1 0 19 2 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 4 1 0 24 6 1 0 25 9 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 18 1 0 30 18 1 0 31 18 1 0 32 19 1 0 33 19 1 0 34 19 1 0 M END > (2035) LWS_5AM0_A_1553 > (2035) -543309.8072047846 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -2.3066 -0.4439 -0.8406 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -0.3641 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -1.8188 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 0.5918 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -0.9414 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 -2.2704 0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -2.3619 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 2.9050 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 3.3628 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 1.5461 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 2.4680 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 1.1069 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.9462 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.6266 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 0.1856 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.8149 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -1.2705 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -2.6226 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -1.7411 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -3.0925 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -3.5375 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 1.9003 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 4.1269 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -0.9675 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 0.6610 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 -1.8810 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -2.4035 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -0.9746 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 -0.3119 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -1.7938 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -3.4193 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 3.5978 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 4.4109 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 1.1849 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -0.5585 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 -2.9644 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -1.3971 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -3.8007 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -4.5933 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 2.2103 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 2 1 0 6 5 1 0 7 6 1 0 7 3 1 0 9 8 2 0 10 8 1 0 11 9 1 0 12 11 2 0 13 11 1 0 14 12 1 0 14 10 2 0 15 12 1 0 15 4 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 13 1 0 22 4 2 0 23 13 2 0 24 2 1 0 25 2 1 0 26 3 1 0 27 3 1 0 28 5 1 0 29 5 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 9 1 0 34 10 1 0 35 17 1 0 36 18 1 0 37 19 1 0 38 20 1 0 39 21 1 0 40 22 1 0 M END > (2036) LY2_4CFK_A_1170 > (2036) -637161.5512306027 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 4.7955 2.1852 0.5025 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 0.8731 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 0.2527 1.2939 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 0.3126 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.6186 -1.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6897 -1.9816 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -2.6580 -1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -2.4155 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 0.6567 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 0.1134 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -0.5613 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 0.4443 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3736 -0.2833 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 1.4564 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.4605 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 1.7841 -0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4797 0.7111 0.8984 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3194 1.1836 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 0.5363 -1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.4899 -0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8201 0.0168 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8497 -0.9888 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8337 -0.3039 0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8497 -2.2920 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -0.1928 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 1.1358 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 -0.7750 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.6065 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.0324 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -3.5124 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -1.2893 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -1.1038 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 0.9822 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.9983 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 -0.8466 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 0.9286 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 1.9807 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 3.1559 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 3.0416 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 2.5474 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 1.2141 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 0.4344 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 1.9688 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 1.2139 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -2.5777 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -1.3244 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 0.7312 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -0.8208 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 9 2 1 0 10 9 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 17 1 0 22 20 1 0 23 22 2 0 24 22 1 0 25 4 1 0 26 4 1 0 5 27 1 6 28 9 1 0 29 9 1 0 30 7 1 0 31 11 1 0 32 11 1 0 12 33 1 1 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 16 40 1 1 17 41 1 1 42 18 1 0 43 18 1 0 44 19 1 0 45 24 1 0 20 46 1 6 47 21 1 0 48 21 1 0 M END > (2037) LY5_2QS4_D_260 > (2037) -775063.8327195677 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 4.7969 2.1840 0.5072 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 0.8722 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 0.2495 1.2944 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 0.3144 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -0.6165 -1.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6897 -1.9803 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -2.6554 -1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -2.4161 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.6554 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 0.1145 -0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -0.5603 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 0.4449 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3734 -0.2831 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 1.4560 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 2.4601 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 1.7835 -0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4797 0.7110 0.8975 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3205 1.1827 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 0.5355 -1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -0.4903 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8199 0.0165 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 -0.9885 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8344 -0.3037 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 -2.2910 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 -0.1907 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 1.1389 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.7714 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 1.6047 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.0354 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -3.5104 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -1.2882 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 -1.1031 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 0.9836 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -0.9981 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -0.8465 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 0.9275 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.9805 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 3.1548 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 3.0420 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 2.5469 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 1.2144 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 0.4332 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 1.9676 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 1.2132 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7381 -2.5762 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -1.3252 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 0.7306 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 -0.8213 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 9 2 1 0 10 9 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 17 1 0 22 20 1 0 23 22 2 0 24 22 1 0 25 4 1 0 26 4 1 0 5 27 1 6 28 9 1 0 29 9 1 0 30 7 1 0 31 11 1 0 32 11 1 0 12 33 1 1 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 16 40 1 1 17 41 1 1 42 18 1 0 43 18 1 0 44 19 1 0 45 24 1 0 20 46 1 6 47 21 1 0 48 21 1 0 M END > (2038) LY5_5CMK_B_301 > (2038) -775064.9560088863 $$$$ RDKit 3D 46 47 0 0 0 0 0 0 0 0999 V2000 -3.4867 3.1685 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 2.4317 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -3.5775 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 1.3682 -0.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 0.6408 -1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 1.3448 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 0.9559 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -0.6980 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 1.0874 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.1916 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.5807 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -1.4778 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -1.1650 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -1.8974 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -1.6029 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 -1.1076 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 0.1494 0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 0.4465 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -0.5647 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.0835 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 -1.9558 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 2.7015 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -2.3006 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2357 1.1365 -0.2037 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.9095 4.1712 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 2.4920 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 3.1757 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 1.7178 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 3.3481 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 2.0080 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 -3.8188 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -3.4616 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 -4.4084 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 -1.1890 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 1.9783 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -2.0839 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.0845 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -1.4067 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -0.8861 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -2.1556 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -1.6567 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -0.9715 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -1.2864 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 0.0491 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 3.3816 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -2.4398 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 7 4 3 0 10 8 2 0 11 9 1 0 14 12 2 0 15 13 1 0 17 16 1 0 18 9 2 0 18 8 1 0 18 7 1 0 19 11 2 0 19 10 1 0 20 19 1 0 20 13 2 0 20 12 1 0 21 15 2 0 21 14 1 0 22 2 1 0 22 1 1 0 23 21 1 0 23 16 1 0 23 3 1 0 24 22 1 0 24 17 1 0 24 6 2 0 24 5 2 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 16 1 0 43 16 1 0 44 17 1 0 45 22 1 0 23 46 1 1 M END > (2039) LY7_3KGC_A_264 > (2039) -876111.8248505496 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.3292 0.9395 1.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 0.1868 -0.0790 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3369 -0.8411 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 1.2284 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -0.5875 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -1.9519 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -2.6283 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -1.9151 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -0.5064 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 0.2471 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 -0.4421 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 1.6192 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 2.2894 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 1.5984 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 0.1907 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.8618 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 0.3737 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -2.4883 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -3.7071 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -2.4131 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 0.1751 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 2.1887 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 3.3685 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 2.1085 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 2 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 9 1 0 15 5 1 0 16 1 1 0 17 1 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (2040) LZ2_2VTH_A_1300 > (2040) -668687.8016782175 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.5423 -0.5818 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 0.3285 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -0.3375 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 1.5919 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 1.7746 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 0.6899 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4492 -0.6128 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 0.2797 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 1.5351 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -1.6544 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 -1.9330 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 0.9153 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 1.0634 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.0530 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -1.3265 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -1.4846 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 0.1462 -0.0711 S 0 0 0 0 0 6 0 0 0 0 0 0 5.6926 1.4003 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 -1.0577 -0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 0.2641 1.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -0.3649 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 -0.8069 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -1.5484 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 2.4158 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4070 2.7751 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9527 0.8878 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1340 -1.4467 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 -2.8929 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.7749 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 2.0388 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -2.1717 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.4737 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 1.1725 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -0.4688 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 4 1 0 8 3 1 0 9 2 2 0 10 3 2 0 11 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 16 2 0 21 12 1 0 21 1 1 0 22 7 1 0 22 11 1 0 22 8 2 0 23 1 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 16 1 0 33 20 1 0 34 20 1 0 M END > (2041) LZ3_2VTI_A_1299 > (2041) -868691.2509167728 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.5180 1.9111 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 0.7192 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.2786 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -0.1956 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 1.0177 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 1.0263 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -0.1585 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -1.3665 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -1.3881 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 0.1791 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 0.9160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 -0.0335 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 -1.2350 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -1.1263 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -1.2133 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 1.9400 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.9717 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 -0.1427 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -2.2968 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -2.3310 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 1.9809 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 0.0543 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 -2.1483 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 10 2 0 15 3 1 0 16 5 1 0 17 6 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 11 1 0 22 12 1 0 23 13 1 0 M END > (2042) LZ5_2VTL_A_1299 > (2042) -393074.59882338997 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.4480 -2.8288 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -1.3205 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 -0.5807 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -0.8662 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 0.4613 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 1.6141 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 2.6411 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 2.2480 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 0.9150 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 0.0548 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -1.1652 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 0.7660 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 0.3151 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -1.0390 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -1.4294 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -0.4638 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 -0.8453 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 0.8864 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 1.2708 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 -3.2292 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4907 -3.1318 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -3.2282 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -1.5050 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 1.7451 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 3.6260 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 1.7706 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -1.7770 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -2.4733 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 1.6155 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 2.3207 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 18 2 0 19 13 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 4 1 0 24 6 1 0 25 7 1 0 26 12 1 0 27 14 1 0 28 15 1 0 29 18 1 0 30 19 1 0 M END > (2043) LZ7_2VTN_A_1299 > (2043) -586017.4059027004 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 6.7994 -2.1981 -0.0568 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -1.4324 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 -0.0552 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.7227 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 0.1309 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 0.9693 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 0.6539 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -0.4777 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 1.8389 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 3.0955 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 3.8577 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.1529 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.8215 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 0.6704 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 0.6326 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 1.6422 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -0.7350 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 -0.8593 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9366 -2.0950 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 -3.2207 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -3.1032 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -1.8691 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -1.2584 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -2.0420 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 0.3904 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 1.7996 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.9648 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 4.8611 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 3.6044 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -0.1753 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 0.0322 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9564 -2.1815 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -4.1885 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -3.9788 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -1.8023 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -1.7159 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3772 -3.1180 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 5 1 0 24 23 2 0 24 2 1 0 25 3 1 0 26 4 1 0 27 6 1 0 28 11 1 0 29 12 1 0 30 14 1 0 31 18 1 0 32 19 1 0 33 20 1 0 34 21 1 0 35 22 1 0 36 23 1 0 37 24 1 0 M END > (2044) LZ8_2VTO_A_1299 > (2044) -706420.6405859279 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 7.1131 2.2857 0.2818 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 1.4912 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 0.1215 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 -0.6860 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -0.1308 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 -0.9979 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -0.7191 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 0.3939 0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -1.9248 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -3.1680 -0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -3.9539 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -3.2766 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -1.9405 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -0.8067 -0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -0.8153 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -1.8189 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 0.5666 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 0.9136 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.0244 1.8491 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1522 2.1631 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 3.0992 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 2.7925 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 1.5391 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 1.2444 -1.9251 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 1.2516 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 2.0646 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -0.2954 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 -1.7575 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -1.9850 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -4.9533 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -3.7500 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 0.0540 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 2.3832 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 4.0739 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 3.5056 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 1.6806 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 3.1358 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 17 1 0 24 23 1 0 25 5 1 0 26 25 2 0 26 2 1 0 27 3 1 0 28 4 1 0 29 6 1 0 30 11 1 0 31 12 1 0 32 14 1 0 33 20 1 0 34 21 1 0 35 22 1 0 36 25 1 0 37 26 1 0 M END > (2045) LZ9_2VTP_A_1299 > (2045) -831039.7507924043 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -7.1127 2.2876 -0.2827 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 1.4928 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 2.0661 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 1.2529 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -0.1296 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -0.9969 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -0.7182 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 0.3949 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -1.9242 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -3.1672 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -3.9536 0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -3.2769 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -1.9405 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -0.8072 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -0.8165 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -1.8203 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 0.5655 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.5318 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.2312 1.9377 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 2.7847 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 3.0973 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 2.1676 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 0.9183 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 0.0351 -1.8655 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 -0.6846 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1952 0.1231 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 3.1373 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 1.6819 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -1.9841 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -4.9530 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -3.7509 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.0542 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 3.4925 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 4.0716 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 2.3927 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -1.7562 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1895 -0.2938 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 17 1 0 24 23 1 0 25 5 1 0 26 2 1 0 26 25 2 0 27 3 1 0 28 4 1 0 29 6 1 0 30 11 1 0 31 12 1 0 32 14 1 0 33 20 1 0 34 21 1 0 35 22 1 0 36 25 1 0 37 26 1 0 M END > (2046) LZ9_4Y72_A_301 > (2046) -831040.265174159 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 4.3681 -0.2799 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 0.6172 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 0.7088 0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0666 1.6958 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.7480 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -0.5856 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -1.2949 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -0.9342 1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -2.5559 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -2.1913 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -1.1944 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -1.5789 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 -0.6306 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -1.0292 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -0.1066 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 1.2320 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 1.6447 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 0.7246 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 1.1331 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 2.2530 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 0.1091 -1.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -1.2982 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 -0.2967 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 0.0818 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 0.2358 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 1.6233 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 1.0309 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 1.3684 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 2.6877 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 2.2186 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -0.9456 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -3.1731 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -3.1121 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -3.0871 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -1.7612 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -2.0686 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -0.4203 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 1.9420 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 2.6741 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 0.3727 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 2 0 21 19 1 0 21 11 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 3 27 1 1 28 4 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 14 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 21 1 0 M END > (2047) M00_4L7R_A_601 > (2047) -611007.2510753609 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -4.8062 -1.3306 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 -1.8959 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 -1.2267 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 0.0453 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 0.6294 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -0.0938 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 1.9167 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 2.6135 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 2.0494 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 0.7934 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 0.2774 0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 1.0049 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 0.1312 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.1179 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -0.9943 0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -2.3675 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -2.4340 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -3.4265 0.8424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.3148 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 1.5230 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 2.5593 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 1.4490 -0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -1.8760 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -2.8678 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -1.6704 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 0.3564 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 2.3416 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 3.5994 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 2.6005 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 2.0432 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -4.3202 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -3.2974 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -0.5358 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 2.2692 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 0.5658 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 11 1 0 16 14 1 0 17 16 2 0 18 16 1 0 19 13 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 12 1 0 31 18 1 0 32 18 1 0 33 19 1 0 34 22 1 0 35 22 1 0 M END > (2048) M0Y_4M0Y_A_702 > (2048) -630270.3523346469 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 1.5847 1.3647 2.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 0.2156 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 0.3941 1.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2624 -0.8227 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -1.3340 -0.4917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1653 -1.7853 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -3.0207 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 1.5077 0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7557 2.0033 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.0352 -0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0752 -0.2977 -1.5968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2174 -0.8195 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 0.9863 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 1.0071 -1.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3505 -0.2776 -1.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 1.9193 -0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9437 2.0977 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 1.3061 0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4657 2.0703 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -0.1337 0.4048 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2632 -0.7607 1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -0.9264 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1806 -2.3603 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -3.1625 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.5493 3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 0.0526 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -0.6596 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 0.6875 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -2.1767 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -3.7972 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -2.9399 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -3.2719 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 2.3460 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 1.2577 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 1.7870 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -0.0868 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -1.0100 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 1.3735 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 2.9110 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 1.2664 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 1.2896 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 2.4287 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.1036 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -0.0835 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.9735 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -2.8012 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -2.3468 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -2.6923 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 3 1 0 9 8 1 0 10 8 1 0 11 10 1 0 11 5 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 20 1 0 22 15 1 0 23 22 1 0 24 23 1 0 25 1 1 0 26 2 1 0 27 2 1 0 3 28 1 1 5 29 1 6 30 7 1 0 31 7 1 0 32 7 1 0 8 33 1 1 34 9 1 0 10 35 1 6 11 36 1 6 37 12 1 0 14 38 1 6 16 39 1 1 40 17 1 0 18 41 1 1 42 19 1 0 20 43 1 6 44 21 1 0 22 45 1 1 46 23 1 0 47 23 1 0 48 24 1 0 M END > (2049) M13_2P37_C_240 > (2049) -839706.7680019119 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 1.6680 -2.0318 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -2.2874 -0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -2.5742 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.3586 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -0.3125 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.2429 0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 1.5109 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 2.3716 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 1.7365 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 0.8067 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 1.4843 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 2.7656 -0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 2.9331 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 0.8681 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 1.6320 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 1.0741 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 -0.2671 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -1.0404 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -0.4990 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -1.5691 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -2.6791 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -2.3687 0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 -1.9264 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -1.1080 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 -2.8636 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -3.3358 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -3.0024 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -0.8960 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -1.7063 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 0.5165 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -0.7720 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.4149 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 2.6812 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4325 1.7042 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 -0.7005 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -1.5070 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 -3.6812 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -3.0112 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 13 9 1 0 14 11 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 18 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 3 1 0 27 3 1 0 28 4 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 20 1 0 37 21 1 0 38 22 1 0 M END > (2050) M1W_5AIV_B_1200 > (2050) -644198.0636306792 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 0.3332 0.7491 0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0640 1.6287 -0.2284 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5330 2.8008 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 0.8478 -0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3396 0.8842 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -0.5858 -1.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9528 -0.6220 -2.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -1.3192 0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9905 -0.4484 1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -2.3607 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -1.7306 1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 0.1856 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 0.5485 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 0.5020 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 0.1241 -0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -0.0639 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 0.0586 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 -1.0267 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 1.2955 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 1.9146 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 2.6302 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 1.3712 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -0.0021 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.1102 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -0.3112 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -1.8241 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -3.0025 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -2.9756 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -1.2883 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 0.8252 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 1.0013 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -0.1042 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -1.0171 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 1 1 0 10 8 1 0 11 10 1 0 13 12 2 0 14 13 1 0 14 1 1 0 15 14 1 0 16 15 2 0 16 12 1 0 17 12 1 0 18 17 1 0 1 19 1 1 2 20 1 6 21 3 1 0 4 22 1 6 23 5 1 0 6 24 1 6 25 7 1 0 8 26 1 6 27 10 1 0 28 10 1 0 29 11 1 0 30 13 1 0 31 17 1 0 32 17 1 0 33 18 1 0 M END > (2051) M3N_4PF5_A_303 > (2051) -607545.1852701062 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 0.1595 1.3021 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 -0.0760 1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.4403 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 -0.0717 -0.0976 S 0 0 0 0 0 6 0 0 0 0 0 0 1.5333 1.3961 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 1.1223 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 0.2380 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -1.3487 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -1.0130 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 0.0537 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -0.6764 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -1.0965 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 2.1787 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 0.7303 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -0.9298 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 2.3517 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -1.9198 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -1.2768 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -0.2682 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -1.3057 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -2.0503 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 1 2 0 6 4 2 0 7 5 1 0 7 3 1 0 8 4 2 0 9 7 2 0 10 4 1 0 10 1 1 0 11 3 1 0 12 10 2 0 12 9 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 5 1 0 17 9 1 0 18 11 1 0 19 11 1 0 20 11 1 0 21 12 1 0 M END > (2052) M4S_3LKA_A_1 > (2052) -596884.1681202534 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -2.1213 -0.2639 1.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 0.8931 0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0484 -1.1929 -0.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9160 1.7785 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 0.3672 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -0.6882 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -1.4908 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -1.2310 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -0.1694 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 0.6360 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 -1.5164 0.4893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7331 1.0855 -0.7239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4269 1.7438 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 1.2909 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -2.2960 -1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -1.9625 0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 0.0342 1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 0.6876 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.0980 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 2.5916 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -0.4899 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 1.8272 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -0.9928 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 2.2542 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 2.5259 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 0.9881 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -0.8869 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -2.3175 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -1.8539 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 0.0278 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -2.2939 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 1.7735 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -2.0154 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -2.5388 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.8666 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -0.2338 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 10 4 1 0 11 3 1 0 11 1 1 0 12 2 1 0 13 12 1 0 14 13 1 0 14 4 1 0 15 3 1 0 16 11 1 0 17 1 1 0 18 2 1 0 19 12 1 0 19 3 1 0 20 13 2 0 1 21 1 1 2 22 1 1 3 23 1 1 24 4 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 11 31 1 1 12 32 1 6 33 15 1 0 34 16 1 0 35 17 1 0 36 18 1 0 M END > (2053) M55_6T0E_A_503 > (2053) -647771.4754813616 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -0.1296 -1.4445 0.0438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9593 -0.4185 -0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4368 1.0252 -0.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0880 1.0268 -0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7019 0.1935 0.8244 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1806 -0.1105 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 0.0112 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -0.3780 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.6453 0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -1.7753 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 1.8929 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 2.3350 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -0.9966 1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 1.0307 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.8337 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -2.9465 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -2.3511 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -0.5629 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 1.3845 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 0.5818 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 0.7797 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -0.8487 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 -0.5242 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.1085 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 -1.4505 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 0.1475 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -1.2283 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.7529 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 2.8906 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 1.7716 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -3.8235 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 -2.8688 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -3.0391 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 2 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 16 10 1 0 1 17 1 1 2 18 1 6 3 19 1 1 4 20 1 6 5 21 1 1 22 6 1 0 23 6 1 0 24 8 1 0 25 8 1 0 26 8 1 0 27 9 1 0 28 11 1 0 29 12 1 0 30 14 1 0 31 16 1 0 32 16 1 0 33 16 1 0 M END > (2054) MAG_1ZPL_B_701 > (2054) -539580.430807944 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.2584 0.9477 -1.0344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6046 1.6328 -0.6730 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6397 0.5618 -0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9021 -0.6170 0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0313 -1.2897 -0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9851 -2.2161 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 0.6901 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 0.1772 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -0.0838 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 0.1599 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 0.6597 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.9245 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -0.1097 0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 0.9873 0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 2.5930 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 1.0952 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.5577 0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -0.3340 -1.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -3.3713 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 0.1055 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 -0.5316 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 1.5052 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 2.1666 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 0.1849 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -0.2338 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -1.9056 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -2.5360 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -1.6726 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -0.0379 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -0.4812 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 0.8351 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 1.3148 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 2.2984 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 1.9233 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -1.0685 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -3.1178 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 1 0 14 7 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 18 1 1 0 19 6 1 0 20 13 2 0 21 13 1 0 1 22 1 6 2 23 1 6 3 24 1 6 4 25 1 1 5 26 1 6 27 6 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 19 1 0 M CHG 2 13 1 21 -1 M END > (2055) MBE_5GGK_A_301 > (2055) -705007.9305356479 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.8795 -0.9576 -0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4439 -1.1850 0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5836 -0.5406 -0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3508 0.9821 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1138 1.2632 -1.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8851 2.1411 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.8587 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -0.7273 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -2.5637 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.8029 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 1.5944 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.0683 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 1.6708 1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -1.8602 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -0.7173 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -0.9980 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.3742 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 1.8124 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 3.1303 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 2.2432 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.5917 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -1.8907 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 -0.1916 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -2.6885 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -0.0535 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 1.6136 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.8245 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 1 3 16 1 6 4 17 1 6 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (2056) MBG_2VMD_A_501 > (2056) -456176.1400076478 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.8786 -0.9584 -0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4450 -1.1848 0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5842 -0.5393 -0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3501 0.9831 -0.5894 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1146 1.2630 -1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8869 2.1408 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -0.8611 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -0.7288 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -2.5633 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -0.8009 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 1.5952 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.0676 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 1.6708 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -1.8611 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.7173 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.9965 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 1.3761 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 1.8118 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 3.1302 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 2.2422 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -1.8932 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 -0.1941 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -0.5944 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -2.6873 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -0.0520 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 1.6143 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 0.8239 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 6 2 15 1 1 3 16 1 6 4 17 1 6 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (2057) MBG_2VMG_A_1179 > (2057) -456180.40774433233 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -0.8788 -0.9583 0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4448 -1.1847 -0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5840 -0.5396 0.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3501 0.9829 0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1147 1.2630 1.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8866 2.1405 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.8597 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -0.7286 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -2.5632 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 -0.8012 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 1.5952 -0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 0.0677 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.6702 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -1.8610 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.7168 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.9971 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 1.3756 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.8121 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 3.1299 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 2.2418 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.8913 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -0.1915 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -0.5940 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 -2.6872 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -0.0521 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 1.6143 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 0.8234 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 8 1 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 1 14 1 1 2 15 1 6 3 16 1 1 4 17 1 1 5 18 1 1 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 11 1 0 27 13 1 0 M END > (2058) MBG_4R6N_G_201 > (2058) -456190.3334160001 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 0.5245 -2.2794 -0.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -2.5924 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -1.7564 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.5010 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.0154 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -1.0210 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 -1.3552 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 0.7156 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -3.8734 0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -0.8047 -1.9465 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.6226 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.1928 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.9084 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 1.1861 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 2.7627 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 2.2893 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -0.2542 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.4150 1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.7481 0.1369 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 0.0705 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 1.6139 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 1.3991 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 0.9204 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -1.2123 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0725 -1.4183 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -2.2861 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 1.2631 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 0.6945 3.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.3082 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -4.1639 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -4.5520 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 0.1024 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -1.5896 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -1.4979 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -0.7532 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 2.9328 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 1.7173 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 3.4616 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 3.2793 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 3.1723 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.7868 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 9 2 1 0 10 6 1 0 12 11 2 0 16 15 1 0 17 7 1 0 18 8 1 0 19 13 1 0 19 4 1 0 20 17 1 0 20 14 2 0 20 11 1 0 21 15 1 0 21 14 1 0 22 16 1 0 22 13 2 0 22 5 1 0 23 21 2 0 23 18 1 0 23 12 1 0 24 7 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 13 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 M END > (2059) MCV_3MCV_A_300 > (2059) -871588.4051803203 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 0.6541 0.4558 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.9372 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.3514 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -0.5469 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 0.8541 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 1.2785 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -1.6802 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 -1.0901 -0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 0.9794 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5758 0.7420 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 0.6924 -0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7319 0.1526 0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3569 0.3992 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 1.9391 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -1.3446 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -2.1038 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 1.7734 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 2.3165 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -0.5654 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 -2.0858 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 2.0660 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -0.2164 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 1.5371 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 0.0215 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 0.7129 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 2.5602 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -1.4358 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -1.7212 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -2.0986 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 2.7877 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 1.4643 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.7777 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 9 1 0 14 11 1 0 15 12 1 0 16 15 1 0 17 5 1 0 18 6 1 0 19 8 1 0 20 8 1 0 9 21 1 1 22 10 1 0 23 10 1 0 11 24 1 6 12 25 1 1 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 17 1 0 31 17 1 0 32 17 1 0 M END > (2060) MCY_3KFX_B_502 > (2060) -537056.9367276104 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 -0.8064 1.0069 -1.2423 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8893 1.9192 -0.6396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4143 1.3062 0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8899 -0.1336 0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7585 -0.9264 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1811 -2.3602 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 2.0974 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 2.0706 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -0.7603 1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -0.2778 -1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -3.1625 0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -1.3343 -0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0752 -0.2985 -1.5964 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5852 1.0348 -0.9912 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5781 1.5077 0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8893 0.3945 1.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7603 0.2165 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -3.0208 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -1.7855 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -0.8208 -2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 0.9863 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 2.0029 -0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -0.8226 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 1.3662 2.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 1.3731 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 2.9110 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.2898 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -0.1035 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -0.9739 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -2.8013 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 -2.3465 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 1.2660 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 2.4291 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.0828 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -2.6922 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -2.1772 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 -0.0878 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 1.7862 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 2.3463 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.6882 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -0.6581 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 0.0525 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -3.7972 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -2.9395 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -3.2726 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.0107 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 1.2572 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 1.5521 3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 19 18 1 0 19 12 1 0 20 13 1 0 21 14 1 0 21 1 1 0 22 15 1 0 23 16 1 0 23 12 1 0 24 17 1 0 1 25 1 6 2 26 1 1 3 27 1 1 4 28 1 6 5 29 1 1 30 6 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 11 1 0 12 36 1 6 13 37 1 6 14 38 1 6 15 39 1 1 16 40 1 1 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 20 1 0 47 22 1 0 48 24 1 0 M END > (2061) MDM_2EF6_A_1002 > (2061) -839706.8713828541 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 -1.3248 -0.4638 1.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5057 -1.4493 1.1354 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2096 -1.3620 -0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5969 0.0994 -0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3533 0.9839 -0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6612 2.4648 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -1.1464 2.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -2.1887 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 0.2132 -1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 0.8284 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 3.2592 -0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 1.5705 0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0368 1.1482 -0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9323 -0.3228 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8873 -1.1841 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3094 -0.6095 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2927 -1.3535 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 2.1081 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 1.5021 1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 1.3432 -1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -0.8998 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -2.5168 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 0.7616 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -2.6157 -0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -0.4171 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -2.4728 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.7147 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 0.4261 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.6625 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 2.8452 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 2.5418 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -0.1838 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -2.1415 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -0.5611 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 2.8181 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 2.5888 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 1.7743 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -0.3658 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -1.1506 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 -0.7239 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -0.7813 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -1.4222 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 1.9491 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.6494 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 3.1803 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 1.0960 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -2.7861 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -3.0627 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 2 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 19 18 1 0 19 12 1 0 20 13 1 0 21 14 1 0 21 1 1 0 22 15 1 0 23 16 1 0 23 12 1 0 24 17 1 0 1 25 1 1 2 26 1 1 3 27 1 6 4 28 1 1 5 29 1 6 30 6 1 0 31 6 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 11 1 0 12 36 1 6 13 37 1 1 14 38 1 1 15 39 1 6 16 40 1 1 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 20 1 0 47 22 1 0 48 24 1 0 M END > (2062) MDM_5U38_A_304 > (2062) -839709.2534684158 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.8485 0.0435 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -0.3192 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 -1.5932 0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 -1.9402 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.1530 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 0.1245 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 0.6148 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 1.9741 -0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 2.2767 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 1.2134 -0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 1.2519 -0.0912 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8552 0.6767 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 0.0921 0.6309 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2395 0.9952 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 -0.3096 -0.8073 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4648 -1.8117 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -2.3412 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 0.5020 -1.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -0.6583 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 1.0620 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -0.0127 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 -2.9909 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 3.2738 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 2.3150 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -0.1208 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 1.4335 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.7780 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 1.7541 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -0.0729 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -2.3593 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -1.9545 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -1.9624 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 15 1 0 18 11 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 4 1 0 23 9 1 0 11 24 1 6 25 12 1 0 26 12 1 0 13 27 1 1 28 14 1 0 15 29 1 6 30 16 1 0 31 16 1 0 32 17 1 0 M END > (2063) MDR_1OVG_A_245 > (2063) -547741.6369192625 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.8489 0.0434 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.3194 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 -1.5933 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -1.9405 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.1533 0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 0.1242 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.6146 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 1.9739 -0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 2.2764 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 1.2131 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 1.2518 -0.0923 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8542 0.6775 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 0.0928 0.6322 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2390 0.9960 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -0.3093 -0.8063 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4674 -1.8117 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -2.3410 0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 0.5011 -1.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 1.0436 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 0.0398 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 -0.6869 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -2.9913 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 3.2735 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 2.3148 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -0.1198 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 1.4349 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -0.7771 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 1.7555 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -0.0720 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -2.3586 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 -1.9555 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -1.9622 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 15 1 0 18 11 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 4 1 0 23 9 1 0 11 24 1 6 25 12 1 0 26 12 1 0 13 27 1 1 28 14 1 0 15 29 1 6 30 16 1 0 31 16 1 0 32 17 1 0 M END > (2064) MDR_1PR2_B_1246 > (2064) -547739.5994265224 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.1607 2.4314 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 2.2942 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 1.3803 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 0.6030 2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 0.7481 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 1.6660 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 1.7209 0.0739 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4828 2.9299 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 0.4995 -0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -0.5716 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -0.5500 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -1.8429 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -2.6346 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.9364 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.0414 -1.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -0.4342 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.5606 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 1.1850 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 0.8360 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -0.1384 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -0.7788 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -1.7968 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -2.1918 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -2.3246 0.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 3.1477 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 2.9028 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 1.2683 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -0.1137 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 0.1492 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 1.6904 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.9200 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.9067 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 3.8490 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 0.3243 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -2.4437 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -1.6072 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -2.8226 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -3.6042 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 0.8185 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 1.9533 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 1.3331 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 -0.4284 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -3.0266 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 24 14 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 5 1 0 7 30 1 1 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 20 1 0 43 24 1 0 M END > (2065) MEJ_4GV4_A_601 > (2065) -659494.936086876 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 3.8763 -2.4416 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -1.1275 0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -1.0649 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -0.0910 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -0.1954 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 1.3975 0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7806 1.8958 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 2.1042 -0.9457 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.5755 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 1.9870 0.0634 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2486 0.1206 -0.2690 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.1724 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.3045 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3808 1.5892 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 0.6778 -0.2692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9799 0.4114 0.6287 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3477 0.7428 0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5971 2.2481 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 0.2929 -1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.0651 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -2.0835 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -0.7710 -0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -0.9957 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -2.2242 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -3.3348 -0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -1.9049 -0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -2.4577 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.1949 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.6285 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 -1.1200 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -1.9218 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -0.1556 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 1.6201 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 2.8728 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 1.2280 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 1.1388 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 2.8346 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 2.2129 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 3.6690 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 2.5936 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 2.2205 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 1.9250 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 2.3609 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.6832 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 1.0462 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 0.8124 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1150 0.2476 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6238 2.6307 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8095 2.7507 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 2.4538 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 -0.6583 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 10 7 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 16 1 0 21 20 1 0 22 20 1 0 22 15 1 0 23 22 1 0 23 12 1 0 24 23 1 0 25 24 2 0 26 24 1 0 26 11 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 3 1 0 31 3 1 0 32 3 1 0 6 33 1 1 34 7 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 9 1 0 10 40 1 1 13 41 1 6 42 14 1 0 43 14 1 0 44 14 1 0 15 45 1 6 16 46 1 1 17 47 1 1 48 18 1 0 49 18 1 0 50 18 1 0 51 19 1 0 M CHG 5 8 1 11 2 20 -1 21 -1 23 -1 M END > (2066) MEM_4EUZ_A_401 > (2066) -1005409.0034424985 $$$$ RDKit 3D 53 54 0 0 0 0 0 0 0 0999 V2000 -2.3348 -0.4506 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -0.2433 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -0.4078 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9377 0.0663 1.2353 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9060 1.0402 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -1.4656 -1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 0.5350 -0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6314 0.6025 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0921 0.0889 -2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 1.3097 1.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 2.1240 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 2.9748 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 1.9858 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -1.0260 1.1670 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -1.5914 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7901 -0.5377 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -0.7938 -1.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8448 -0.8710 1.7921 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3732 -2.1766 -0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 -2.3649 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -2.7885 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 0.0464 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 1.3435 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -0.6341 0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 2.1224 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 2.1310 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 0.5375 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -1.4148 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 0.1712 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 1.5585 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0792 -0.2519 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 -0.9404 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 0.7297 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 0.1481 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 2.1093 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -1.8173 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 0.4620 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -0.6623 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -0.6621 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -0.7044 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -1.8412 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -2.7615 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -2.7203 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -2.6074 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -2.8894 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -3.3550 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -3.4471 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 2.6842 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 1.4531 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 2.8085 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 2.9656 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 1.5448 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5163 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 2 2 0 6 1 2 0 7 3 1 0 8 7 1 0 9 7 1 0 10 5 1 0 10 4 1 0 11 5 1 0 12 11 2 0 13 11 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 4 1 0 18 2 1 0 19 17 1 0 20 18 1 0 21 19 1 0 21 15 1 0 22 17 1 0 23 22 1 0 24 22 2 0 25 23 1 0 26 23 1 0 27 1 1 0 3 28 1 1 4 29 1 1 7 30 1 6 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 15 36 1 6 37 16 1 0 38 16 1 0 17 39 1 6 18 40 1 1 41 19 1 0 42 19 1 0 43 20 1 0 44 20 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 25 1 0 49 25 1 0 50 25 1 0 51 26 1 0 52 26 1 0 53 26 1 0 M CHG 2 13 -1 19 1 M END > (2067) MER_6I1H_A_701 > (2067) -1006186.0752582944 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 1.2277 1.0941 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -0.0884 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -0.8519 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -0.3532 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 0.8525 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.5715 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 1.3511 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -2.0377 1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -0.4697 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 0.4059 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -0.3306 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -1.6271 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -1.7287 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 1.7417 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.3230 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 1.5992 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 0.2536 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -2.7553 -0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 1.6415 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -0.9464 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 2.4895 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 0.7485 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -2.5109 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -2.4114 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 2.3070 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 3.3638 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 2.0891 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 -0.3189 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 3 1 0 9 2 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 13 9 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 11 1 0 18 13 2 0 19 1 1 0 20 4 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 12 1 0 25 14 1 0 26 15 1 0 27 16 1 0 28 17 1 0 M END > (2068) MEX_3OW6_A_1 > (2068) -525355.0342874862 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.1305 -0.0721 -0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1211 -1.2408 -0.5531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8562 -0.9700 0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4643 0.4389 0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3354 1.4764 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8561 2.8957 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -0.1667 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -2.4600 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -1.9375 0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 0.4808 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 1.1743 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 0.6493 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -0.1593 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -1.3028 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 -1.0188 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 0.6443 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 1.3979 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 3.5721 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 2.9475 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 3.2005 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -2.4429 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -1.7826 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 0.7051 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.7009 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 0.5147 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 0.3383 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 7 1 0 1 13 1 6 2 14 1 6 3 15 1 1 4 16 1 1 5 17 1 1 18 6 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2069) MFU_4CSD_B_301 > (2069) -408962.0184263748 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.1305 0.0719 0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1214 1.2408 0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8563 0.9702 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4645 -0.4386 -0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3357 -1.4763 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8565 -2.8956 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 0.1663 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 2.4598 0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 1.9378 -0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 -0.4805 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -1.1744 0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -0.6495 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.1590 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 1.3031 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 1.0189 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -0.6440 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -1.3977 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -2.9475 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -3.2001 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -3.5722 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 2.4422 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 1.7827 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -0.7051 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -0.3379 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -1.7010 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -0.5156 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 7 1 0 1 13 1 1 2 14 1 1 3 15 1 6 4 16 1 6 5 17 1 6 18 6 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2070) MFU_5MXC_A_401 > (2070) -408958.897633587 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.1305 -0.0715 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1218 -1.2407 -0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8559 -0.9704 0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4647 0.4382 0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3362 1.4763 0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8576 2.8953 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -0.1657 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -2.4596 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -1.9385 0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 0.4798 -0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 1.1746 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 0.6504 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -0.1584 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.3031 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.0189 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 0.6432 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 1.3979 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 3.1995 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 3.5723 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 2.9470 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.4419 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -1.7839 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 0.7040 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 0.5172 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 0.3383 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.7017 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 7 1 0 1 13 1 6 2 14 1 6 3 15 1 1 4 16 1 1 5 17 1 1 18 6 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2071) MFU_5MXF_A_401 > (2071) -408958.78921227506 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.1305 0.0715 0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1217 1.2406 0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8559 0.9703 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4648 -0.4382 -0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3362 -1.4762 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8575 -2.8953 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 0.1657 -0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 2.4596 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 1.9384 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 -0.4799 0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -1.1746 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -0.6502 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 0.1584 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 1.3029 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.0186 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.6433 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -1.3978 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 -3.1994 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -3.5723 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -2.9472 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 2.4423 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 1.7844 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -0.7044 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.3377 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -1.7015 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -0.5173 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 7 1 0 1 13 1 1 2 14 1 1 3 15 1 6 4 16 1 6 5 17 1 6 18 6 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2072) MFU_6H9V_A_601 > (2072) -408955.34890255705 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 -1.1305 0.0716 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1216 1.2407 -0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8562 0.9703 0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4647 -0.4384 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3360 -1.4763 0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8570 -2.8954 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 0.1659 0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 2.4596 -0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.9381 0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -0.4801 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -1.1746 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 -0.6499 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 0.1586 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 1.3032 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 1.0189 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -0.6436 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -1.3977 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -3.5723 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.9474 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -3.1995 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 2.4418 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.7834 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -0.7047 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -0.5160 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -0.3382 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -1.7014 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 12 7 1 0 1 13 1 6 2 14 1 6 3 15 1 1 4 16 1 1 5 17 1 1 18 6 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2073) MFU_6HTN_D_202 > (2073) -408961.5700866064 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 2.1065 -2.4216 -0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -2.0619 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.9437 -0.9733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.8198 -1.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 0.2100 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 1.3398 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -0.1508 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 0.8275 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.3880 0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3855 -1.0458 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -1.8957 0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -1.4764 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 0.6539 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 1.5249 1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 2.0072 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.3258 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 1.6585 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 2.0303 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 1.0944 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.1862 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -0.5668 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -0.1854 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -1.3568 0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 0.7035 0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 0.5901 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4430 0.4175 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 1.4876 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.0556 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 2.0247 -1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -0.1052 -2.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3783 -0.5557 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 -1.7463 1.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5125 -0.3359 1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -2.5639 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -3.8044 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -0.5926 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 1.0506 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 -1.3477 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 -1.0981 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -2.8946 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 1.1866 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -0.2756 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 2.4081 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 2.7561 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 2.4057 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 3.0527 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 -0.9254 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -1.5850 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 1.6113 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 1.5199 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 0.4576 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 -0.5609 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 2.4553 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.6142 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.7382 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -1.7315 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 2 0 12 1 1 0 13 9 1 0 14 13 1 0 15 14 1 0 15 8 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 2 0 21 16 1 0 22 16 1 0 23 22 2 0 24 22 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 28 2 0 31 25 1 0 32 31 1 0 33 31 2 0 34 3 1 0 35 3 1 0 36 4 1 0 9 37 1 1 38 10 1 0 39 10 1 0 40 11 1 0 41 13 1 0 42 13 1 0 43 15 1 0 44 15 1 0 45 17 1 0 46 18 1 0 47 20 1 0 48 21 1 0 49 24 1 0 25 50 1 6 51 26 1 0 52 26 1 0 53 27 1 0 54 27 1 0 55 29 1 0 56 32 1 0 M END > (2074) MHF_2VTB_A_999 > (2074) -1011430.4561938324 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.4331 -1.3155 0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4664 -0.7959 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -1.2696 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -1.6996 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -2.2387 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6735 -0.2870 0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 1.7525 1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 0.9944 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 1.4931 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 1.4416 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 1.3838 -2.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -2.5390 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -0.2569 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 0.9272 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.3445 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 0.6959 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 2.0672 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 2.4657 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 1.4230 -0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 0.3438 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -0.8413 0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -1.6997 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 -1.5194 0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -1.9350 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 0.0069 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -1.6229 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.1404 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 -0.8832 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 -0.8587 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -2.4826 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -3.1773 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 2.5322 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 0.9057 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -2.8832 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -3.3074 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -1.6465 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 1.2387 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 0.7156 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 1.7506 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 2.7002 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 3.4246 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 1.4417 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -2.6770 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 3 1 0 6 2 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 3 0 12 5 1 0 13 1 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 20 16 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 15 1 0 1 24 1 1 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 5 31 1 1 32 9 1 0 33 9 1 0 34 12 1 0 35 12 1 0 36 12 1 0 37 14 1 0 38 14 1 0 39 14 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 22 1 0 M END > (2075) MI1_3EYG_A_1 > (2075) -643955.5467882799 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.4327 1.3163 -0.5414 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4644 0.7961 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 1.2689 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 1.6994 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 2.2389 0.5082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6721 0.2867 -0.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -1.7527 -1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -0.9949 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -1.4937 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -1.4426 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -1.3853 2.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.5392 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 0.2582 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.9255 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 0.3451 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -0.6952 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -2.0655 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -2.4647 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -1.4232 0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -0.3441 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 0.8400 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 1.6986 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 1.5191 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 1.9362 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -0.0065 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 1.6229 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 2.1397 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 0.8822 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.8585 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 2.4821 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 3.1775 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -2.5326 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.9060 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 3.3074 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.6466 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 2.8835 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -0.7143 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -1.7500 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -1.2354 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -2.6977 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -3.4233 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 -1.4424 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 2.6752 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 3 1 0 6 2 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 3 0 12 5 1 0 13 1 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 20 16 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 15 1 0 1 24 1 6 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 5 31 1 6 32 9 1 0 33 9 1 0 34 12 1 0 35 12 1 0 36 12 1 0 37 14 1 0 38 14 1 0 39 14 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 22 1 0 M END > (2076) MI1_4OTI_A_1001 > (2076) -643954.9776235187 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.1694 1.1866 -0.9675 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4934 2.4664 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 0.4918 -1.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1285 -0.7238 -2.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 0.3170 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5150 0.3518 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9720 1.5300 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -0.3327 1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6404 -1.8717 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -2.3787 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 0.1385 1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -1.5639 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.7381 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -1.1992 -0.5899 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 0.4229 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.1257 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 2.2596 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 1.2366 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 2.7671 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 1.1584 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -1.2091 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.3601 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 2.2098 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.0357 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -2.2847 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -2.1969 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 -2.1332 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 -1.2790 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -2.4500 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 1 1 0 7 5 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 8 1 0 6 11 1 1 13 12 1 0 14 13 2 0 14 6 1 0 15 13 1 0 16 15 2 0 16 6 1 0 17 16 1 0 1 18 1 6 19 2 1 0 3 20 1 6 21 4 1 0 5 22 1 6 23 7 1 0 8 24 1 1 25 9 1 0 26 9 1 0 27 10 1 0 28 12 1 0 29 12 1 0 M CHG 2 14 1 17 -1 M END > (2077) MIF_4CTM_A_998 > (2077) -798054.1866924213 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 2.8848 0.7681 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 0.1667 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -0.8800 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 -1.3150 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -0.7191 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 0.3212 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 1.0022 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 0.3653 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -0.9320 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -1.4692 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -0.7207 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -1.2920 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.5863 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 1.1396 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 2.4206 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 1.5849 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 0.5161 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -1.3513 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -2.1231 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -1.0521 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -1.5171 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -2.4837 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 -0.8802 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 -1.0384 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 -2.3735 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 1.1968 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 2.6259 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 14 8 1 0 15 14 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 9 1 0 22 10 1 0 23 12 1 0 24 12 1 0 25 12 1 0 26 13 1 0 27 15 1 0 M END > (2078) MJ5_4BNJ_F_1257 > (2078) -410082.68044722074 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -2.8348 -0.9386 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 2.0372 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -1.1095 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -1.4834 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -2.2247 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 0.1894 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 0.7608 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -0.1490 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 1.7061 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 1.6902 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 1.0080 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -0.1348 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.7877 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -1.7164 -0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 2.4624 0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 -1.0792 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -0.7814 1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -1.5986 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 -0.5076 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 2.5040 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 -0.1676 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -1.3305 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 -1.9124 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -2.1218 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -3.2782 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -1.7940 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 0.8051 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 -0.2432 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -0.8637 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 2.4140 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.7919 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -2.1933 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 3.1715 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 1 1 0 8 7 2 0 10 9 2 0 10 7 1 0 11 7 1 0 11 6 1 0 11 2 2 0 12 8 1 0 13 12 2 0 13 9 1 0 14 4 1 0 14 1 1 0 15 10 1 0 15 2 1 0 16 12 1 0 16 3 1 0 17 4 2 0 18 1 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 3 1 0 23 3 1 0 24 5 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 13 1 0 32 14 1 0 33 15 1 0 M END > (2079) ML1_5I8F_A_210 > (2079) -480366.5100046958 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 2.8344 -0.9403 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 2.0363 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -1.1066 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -1.4815 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -2.2219 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 0.1871 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 0.7597 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -0.1500 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 1.7054 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 1.6896 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 1.0066 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -0.1354 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 0.7871 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 -1.7169 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 2.4618 0.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 -1.0793 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -0.7785 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.5087 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 -1.6013 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.5030 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 -1.3280 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -0.1633 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 -1.9080 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -2.1159 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -1.7928 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -3.2761 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -0.2461 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.8022 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -0.8649 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 2.4133 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 0.7911 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -2.1944 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 3.1716 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 1 1 0 8 7 2 0 10 9 2 0 10 7 1 0 11 7 1 0 11 6 1 0 11 2 2 0 12 8 1 0 13 12 2 0 13 9 1 0 14 4 1 0 14 1 1 0 15 10 1 0 15 2 1 0 16 12 1 0 16 3 1 0 17 4 2 0 18 1 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 3 1 0 23 3 1 0 24 5 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 13 1 0 32 14 1 0 33 15 1 0 M END > (2080) ML1_5MXB_A_220 > (2080) -480366.84762845776 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.0009 1.0996 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 1.5884 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.0733 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 0.7276 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 2.8293 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 3.1823 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 2.3138 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 0.1483 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 -1.6098 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.2498 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 0.6234 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -2.0928 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -1.2225 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 0.2200 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 1.7197 0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 1.1362 0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 0.0400 -0.3090 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.0513 -0.5673 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.8242 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -1.1624 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -0.9719 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -1.8490 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -2.8927 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -3.0754 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -2.2018 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -0.2134 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 3.5256 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 4.1438 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 2.5941 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -2.2906 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 0.1318 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 1.6808 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -3.1529 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -1.6027 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 2.2189 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 0.6693 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -0.1518 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -1.7105 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -3.5718 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.8918 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -2.3109 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 2 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 3 1 0 10 9 2 0 11 8 2 0 11 10 1 0 12 9 1 0 13 12 2 0 13 8 1 0 14 1 2 0 15 1 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 15 1 0 36 16 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 41 25 1 0 M END > (2081) ML7_6OIO_A_801 > (2081) -921067.1078937483 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 1.7980 -0.7221 -1.0096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0212 -1.5620 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -1.0342 -0.6444 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5493 -2.3990 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.5686 0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8699 -0.7512 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 0.9275 0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1072 1.6798 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.1811 0.4180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5251 0.6362 -0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 2.6805 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 2.8981 -0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 1.2107 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0799 1.8299 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 0.6203 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7192 1.5957 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 -0.5484 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9907 -1.1983 0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -1.5622 0.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5804 -2.6300 0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -0.8521 -0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4645 0.2333 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -1.8376 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.9378 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.4933 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -2.8887 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -1.1422 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -1.5971 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 1.2227 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 1.3075 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 0.7213 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 3.1248 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 3.1570 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 2.3129 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 1.9320 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 2.3141 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 0.2552 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 2.1191 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -0.1602 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6726 -0.5148 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -1.9344 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -2.8744 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -0.4895 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -2.8157 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -1.8750 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 13 1 0 23 21 1 0 23 2 1 0 1 24 1 6 3 25 1 6 26 4 1 0 5 27 1 1 28 6 1 0 7 29 1 1 30 8 1 0 9 31 1 1 32 11 1 0 33 11 1 0 34 12 1 0 13 35 1 6 36 14 1 0 15 37 1 6 38 16 1 0 17 39 1 1 40 18 1 0 19 41 1 6 42 20 1 0 21 43 1 1 44 23 1 0 45 23 1 0 M END > (2082) MLB_6EPZ_D_704 > (2082) -815029.4384165435 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 5.0514 1.8950 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 -1.8814 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -2.1965 -1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 2.1912 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 0.5974 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8804 -0.5840 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -2.5210 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 2.5159 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -2.0760 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 2.0719 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 -0.0176 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 0.0156 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -0.2978 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 0.2970 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -1.7164 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 1.7119 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -0.8207 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 0.8182 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -0.4433 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 0.4403 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 2.5047 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 2.4041 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 -2.4807 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 -2.4007 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -1.5412 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 1.5365 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.1076 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -0.0838 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -3.4960 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 3.4896 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -2.7170 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 2.7124 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 0.9539 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 -0.9546 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 0.2614 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -1.1338 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 -0.2724 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 1.1345 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 2 2 0 9 7 2 0 10 8 2 0 13 5 1 0 14 6 1 0 15 7 1 0 15 3 1 0 16 8 1 0 16 4 1 0 17 13 1 0 17 11 2 0 17 9 1 0 18 14 1 0 18 12 2 0 18 10 1 0 19 15 2 0 19 11 1 0 20 19 1 0 20 16 2 0 20 12 1 0 21 1 1 0 22 1 1 0 23 2 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 12 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 M END > (2083) MLO_3R5N_A_2 > (2083) -531980.0038045472 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 1.9201 0.8243 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6421 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 1.5506 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 2.6417 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 3.5164 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 3.3159 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 2.2394 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -2.8260 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -1.8677 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -1.8893 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -2.7972 0.5786 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -1.0271 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -0.1138 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.0696 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -0.9406 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -0.9110 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -0.0883 -2.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.7635 -0.7669 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -1.4842 -0.8663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 -0.5111 0.4580 S 0 0 0 0 0 6 0 0 0 0 0 0 4.4293 -0.0603 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -1.3142 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.3771 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 2.8093 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.9070 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -0.2042 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 4.3455 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 3.9874 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 2.0996 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -2.7543 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -2.6236 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -3.8492 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.5596 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.6459 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -0.9049 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -2.3661 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -1.0023 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 0.5466 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 3.6498 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 1.9915 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 9 1 0 16 12 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 1 0 20 1 1 0 21 20 2 0 22 20 2 0 23 7 2 0 23 3 1 0 24 4 1 0 25 24 2 0 25 1 1 0 26 2 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 8 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 18 1 0 37 19 1 0 38 23 1 0 39 24 1 0 40 25 1 0 M END > (2084) MLS_6OIP_A_504 > (2084) -959454.488050324 $$$$ RDKit 3D 50 51 0 0 0 0 0 0 0 0999 V2000 -2.0231 -0.6233 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -0.8439 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 0.0230 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 1.1872 1.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 1.4643 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 0.5273 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 -1.5405 1.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.2138 2.5925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 2.8147 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 3.0073 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 0.6672 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 0.5160 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 -0.8764 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -0.8593 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -0.3014 -1.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -1.1568 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.8215 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.6732 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 -2.8151 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -3.1383 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.3170 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 0.4081 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.1815 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 1.3927 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 0.6367 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 2.2824 0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.7897 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 -1.2636 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -2.2356 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 0.2270 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.1231 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 3.5548 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 2.9758 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 3.9705 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 2.9820 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 2.2232 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 1.2836 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 0.6971 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -1.3264 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -1.5125 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 -0.2363 -3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -1.8803 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -1.4362 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -3.4510 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 -4.0288 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -2.5880 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 1.0720 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 0.1069 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 2.1431 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 0.6265 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 3 2 0 9 5 1 0 10 9 1 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 17 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 4 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 18 1 0 44 19 1 0 45 20 1 0 46 21 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 M CHG 2 8 1 26 -1 M END > (2085) MMV_4DDR_A_202 > (2085) -766245.5495171519 $$$$ RDKit 3D 50 51 0 0 0 0 0 0 0 0999 V2000 -2.0224 -0.6259 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -0.8476 2.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 0.0194 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 1.1847 1.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 1.4631 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.5261 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.5433 1.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.2185 2.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 2.8146 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 3.0084 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.6674 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 0.5193 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -0.8722 -1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -0.8537 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -0.2974 -1.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -1.1542 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -0.8199 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -1.6730 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -2.8154 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -3.1377 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -2.3150 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 0.4101 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 1.1821 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 1.3916 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 2.2811 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 0.6340 1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 1.7874 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.2661 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -2.2398 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 0.2228 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.1283 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 3.5534 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 2.9764 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 3.9720 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 2.9830 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 2.2251 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 1.2879 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 0.7011 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -1.3199 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -1.5107 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 -0.2290 -3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 -1.8741 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -1.4370 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -3.4524 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -4.0283 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -2.5851 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 1.0746 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 0.1097 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 2.1444 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 0.6268 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 3 2 0 9 5 1 0 10 9 1 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 17 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 4 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 41 14 1 0 42 14 1 0 43 18 1 0 44 19 1 0 45 20 1 0 46 21 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 M CHG 2 8 1 26 -1 M END > (2086) MMV_5U26_A_201 > (2086) -766233.0518861251 $$$$ RDKit 3D 52 53 0 0 0 0 0 0 0 0999 V2000 2.7853 1.0162 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 2.0253 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 3.2737 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 3.5267 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 2.5248 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 1.2657 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 1.7430 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -0.9083 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -1.9625 -0.6990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2508 -2.3657 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 0.7118 -0.8432 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.9999 -1.4600 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 1.3119 -1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 0.5562 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 -1.9962 1.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -2.9962 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -2.1446 2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -0.8748 2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -1.1658 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -0.6223 0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -1.4509 -1.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -0.0331 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 1.4927 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 1.9334 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 1.3918 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -0.1416 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -0.2314 -1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 -1.2255 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -1.6119 0.2715 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 -0.8832 -1.5195 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 0.1246 2.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 4.0527 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 4.5030 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 2.7084 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 0.4990 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 1.1681 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 2.6468 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 -0.8171 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.1127 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -2.8527 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -1.2826 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -2.8124 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -2.5834 3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1504 -0.3513 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 -0.3862 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0420 1.9764 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 1.7908 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 1.7830 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 1.7081 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -0.5540 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -0.4735 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -2.1019 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 9 8 1 0 10 9 1 0 11 8 1 0 11 7 1 0 12 9 1 0 13 11 2 0 14 11 2 0 15 10 1 0 16 10 2 0 17 15 1 0 18 17 1 0 19 12 1 0 20 19 1 0 21 19 2 0 22 20 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 20 1 0 27 1 1 0 28 27 1 0 29 28 1 0 30 28 1 0 31 18 3 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 7 1 0 37 7 1 0 38 8 1 0 39 8 1 0 9 40 1 6 41 15 1 0 42 17 1 0 43 17 1 0 44 22 1 0 45 22 1 0 46 23 1 0 47 23 1 0 48 25 1 0 49 25 1 0 50 26 1 0 51 26 1 0 52 28 1 0 M END > (2087) MO9_2G7Y_B_998 > (2087) -1247746.0942254616 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -1.8025 4.3058 0.7787 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 3.1057 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 2.0844 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 0.8476 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -0.2077 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -0.6466 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 -1.5751 -1.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -2.1173 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 -1.7458 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -0.7717 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 2.9270 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 1.6866 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 0.6318 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -0.7545 -1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1203 -1.6552 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -1.1039 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -0.9112 2.2244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -1.2475 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 -0.7559 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -0.8113 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -0.6209 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -0.3122 -1.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.1312 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 0.2077 -1.5968 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -0.2272 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -0.5268 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -0.6154 2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 2.2520 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -0.2166 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 -2.8785 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -2.2068 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -0.4584 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 3.7409 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 1.5532 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.1645 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -2.6622 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -1.7253 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -1.0214 3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.0767 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -1.7971 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 0.2529 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 0.1819 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -0.5414 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.1947 2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -1.5487 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 2 1 0 12 11 2 0 13 12 1 0 13 4 2 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 14 1 0 21 20 1 0 21 19 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 19 1 0 27 26 1 0 28 3 1 0 29 6 1 0 30 8 1 0 31 9 1 0 32 10 1 0 33 11 1 0 34 12 1 0 14 35 1 6 36 15 1 0 37 15 1 0 38 18 1 0 39 20 1 0 40 20 1 0 41 24 1 0 42 24 1 0 43 27 1 0 44 27 1 0 45 27 1 0 M END > (2088) MOJ_3FT8_A_237 > (2088) -767214.8845591203 $$$$ RDKit 3D 60 64 0 0 0 0 0 0 0 0999 V2000 0.5860 -0.9574 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 2.7575 -2.3132 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 0.3078 2.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 1.3096 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.0421 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -1.9688 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 -0.7782 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 0.2879 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.5701 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 1.6683 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 1.2061 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 1.2645 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 1.7863 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 2.2525 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 2.1916 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 1.8480 -2.0460 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -2.8122 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -1.4461 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -0.9030 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -1.7667 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -3.1358 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -3.6781 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -2.9846 -0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -0.8500 -0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -1.3466 -2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -0.1209 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -0.1485 -0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5380 0.9963 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 0.7587 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 1.8059 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 3.1042 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 3.3494 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 2.3027 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -1.7794 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 -1.5669 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.0993 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -1.1574 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -2.2232 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -2.9579 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -2.8248 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -0.6497 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 2.3669 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 1.6438 3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 0.7926 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 0.8986 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 2.5524 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 0.1536 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -3.7631 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -4.7326 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -3.8514 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 0.1319 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 0.7196 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 0.0203 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -1.1079 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 -0.2539 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 1.6075 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 3.9221 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 4.3603 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 2.5096 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 0.7472 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 4 2 0 8 3 1 0 8 1 1 0 9 3 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 14 2 1 0 15 14 2 0 15 10 1 0 16 13 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 22 17 2 0 23 17 1 0 24 18 1 0 25 20 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 24 1 0 34 23 1 0 35 34 2 0 36 27 1 0 37 36 1 0 37 1 1 0 38 37 2 0 39 5 1 0 40 6 1 0 41 7 1 0 42 9 1 0 43 9 1 0 44 11 1 0 45 12 1 0 46 15 1 0 47 19 1 0 48 21 1 0 49 22 1 0 50 23 1 0 51 24 1 0 52 26 1 0 53 26 1 0 27 54 1 6 55 29 1 0 56 30 1 0 57 31 1 0 58 32 1 0 59 33 1 0 60 36 1 0 M END > (2089) MP7_3QC4_B_2 > (2089) -1130224.9965164922 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 0.9991 1.1169 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.7172 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.6384 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -1.1362 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 -0.0858 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -0.2358 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 1.1534 -0.0047 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 0.1487 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 -1.1709 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -1.3933 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -1.5113 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.4482 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 2.1147 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 0.6026 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -1.9595 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -2.3607 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -1.4264 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -1.2807 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -2.5281 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 1.0346 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 2.4213 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 2 0 11 3 1 0 12 2 1 0 13 1 1 0 14 8 1 0 15 9 1 0 16 10 1 0 17 11 1 0 18 11 1 0 19 11 1 0 20 12 1 0 21 12 1 0 M END > (2090) MPV_3OVN_B_213 > (2090) -547869.5198578354 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 0.3087 -1.1118 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -1.4699 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -2.6265 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 -2.4225 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -0.7220 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -0.9109 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -1.8645 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 1.1944 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 1.8772 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -3.1907 -0.8023 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -0.3034 2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -1.7280 0.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -1.2205 0.7986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.0589 -0.4104 S 0 0 0 0 0 6 0 0 0 0 0 0 2.9591 -0.7770 -1.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 0.5639 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 1.0658 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 0.7712 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 1.4929 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 2.8903 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 3.2070 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.5188 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 2.8087 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 2.0847 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 -3.3795 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 0.0173 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -0.3144 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 -2.0190 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.4126 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 1.6424 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -2.2871 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -0.8003 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -0.0169 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 3.4200 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 3.9869 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 3.5976 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 2.2645 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 2 2 0 6 5 1 0 7 6 2 0 7 3 1 0 9 8 2 0 10 4 1 0 11 1 2 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 2 0 17 14 1 0 18 17 1 0 19 18 2 0 19 8 1 0 20 9 1 0 21 20 2 0 22 21 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 17 2 0 25 3 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 12 1 0 32 13 1 0 33 18 1 0 34 20 1 0 35 21 1 0 36 23 1 0 37 24 1 0 M END > (2091) MQJ_6OIN_A_802 > (2091) -934766.3410439334 $$$$ RDKit 3D 49 50 0 0 0 0 0 0 0 0999 V2000 -1.6395 -4.1633 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -3.0445 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 -2.1004 -1.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -0.7795 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -0.4094 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -1.2620 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 -2.5276 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 0.0057 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.9449 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 2.5511 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 1.7069 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 2.0265 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 3.0624 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 0.1716 0.6899 S 0 0 0 0 0 6 0 0 0 0 0 0 0.0936 3.3572 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.9325 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.6609 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -0.6376 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -1.2972 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 -1.9702 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 1.1273 -0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -1.9879 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.8101 0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -1.3286 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 2.7295 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 3.0217 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 -2.3799 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -0.8287 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -3.1818 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 0.8829 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.3904 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.1135 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 2.4289 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 3.9776 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 2.7053 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 4.4162 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 3.1399 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.1052 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -1.2876 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 -2.4858 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 0.8591 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 -2.5155 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -1.3196 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 3.7768 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 2.3921 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 2.1458 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 2.8612 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 4.0797 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 2.4627 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 7 2 1 0 8 4 2 0 9 5 1 0 11 9 1 0 12 11 1 0 13 12 1 0 15 13 1 0 15 10 1 0 16 14 2 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 14 1 0 21 10 1 0 22 20 1 0 23 14 2 0 24 22 2 0 24 17 1 0 25 10 1 0 26 10 1 0 27 3 1 0 28 6 1 0 29 7 1 0 30 9 1 0 31 9 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 15 1 0 37 15 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 21 1 0 42 22 1 0 43 24 1 0 44 25 1 0 45 25 1 0 46 25 1 0 47 26 1 0 48 26 1 0 49 26 1 0 M END > (2092) MSJ_3ARN_C_165 > (2092) -1004738.9802907245 $$$$ RDKit 3D 23 22 0 0 0 0 0 0 0 0999 V2000 -3.4344 0.9705 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 -0.1720 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -1.2462 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 0.0206 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9519 1.3726 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -1.1271 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -1.3894 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 0.0877 -0.0248 S 0 0 2 0 0 6 0 0 0 0 0 0 1.7247 0.5915 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 1.1799 -1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.6699 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -0.0398 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.3821 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 1.7262 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 1.6721 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -2.0274 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -0.8893 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -1.5880 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -2.2076 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 0.8868 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -1.3051 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -1.2382 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 0.1319 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 6 9 8 2 0 10 8 2 0 11 8 1 0 4 12 1 6 13 5 1 0 14 5 1 0 15 1 1 0 16 6 1 0 17 6 1 0 18 7 1 0 19 7 1 0 20 10 1 0 21 11 1 0 22 11 1 0 23 11 1 0 M END > (2093) MSL_2J8R_A_1176 > (2093) -584535.5526331257 $$$$ RDKit 3D 60 64 0 0 0 0 0 0 0 0999 V2000 7.0896 -0.9806 0.7085 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -0.7541 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 -2.8877 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 -2.1019 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 1.5617 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 2.0693 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 1.1974 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 3.9897 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -1.5432 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -1.2417 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -2.5245 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 0.4911 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -1.2976 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 2.6573 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6565 1.4125 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1619 -0.3277 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 -0.7551 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 3.4179 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 2.5058 -1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 2.1154 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 0.2124 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -0.6998 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 -0.1951 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 -2.2716 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -2.7585 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -2.2611 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -1.0181 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -1.3371 1.7488 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -2.0304 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.6314 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 0.7570 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 1.4903 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 1.2678 0.5569 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 1.0793 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5762 0.5544 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9524 0.9772 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4254 -0.7602 -0.4095 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1076 -1.1960 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -3.9564 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 1.5295 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 5.0651 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 3.7562 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5791 3.6535 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -3.1049 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -2.3368 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 2.7536 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 3.0220 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 3.2495 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4824 2.4306 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9754 -1.4118 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 1.6462 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 3.0365 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 1.4371 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.1611 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 -2.8674 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.4364 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -2.2228 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 2.0439 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7925 1.6334 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3045 -2.2072 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 1 0 7 6 2 0 12 2 2 0 13 2 1 0 18 6 1 0 18 8 1 0 19 5 1 0 20 19 1 0 21 5 2 0 22 21 1 0 22 4 2 0 23 22 1 0 23 7 1 0 23 1 2 0 24 3 2 0 24 1 1 0 25 4 1 0 26 25 1 0 26 11 1 0 26 9 2 0 27 10 2 0 27 9 1 0 28 9 1 0 29 11 2 0 29 10 1 0 30 13 2 0 30 10 1 0 31 30 1 0 32 31 2 0 33 31 1 0 33 14 1 0 33 12 1 0 34 12 1 0 35 17 1 0 35 15 2 0 35 34 1 0 36 16 2 0 36 15 1 0 37 16 1 0 38 17 2 0 38 16 1 0 39 3 1 0 40 7 1 0 41 8 1 0 42 8 1 0 43 8 1 0 44 11 1 0 45 13 1 0 46 14 1 0 47 14 1 0 48 14 1 0 49 15 1 0 50 17 1 0 51 20 1 0 52 20 1 0 53 20 1 0 54 21 1 0 55 24 1 0 56 27 1 0 57 29 1 0 58 34 1 0 59 36 1 0 60 38 1 0 M END > (2094) MT4_3EFK_A_1 > (2094) -1130176.8581582666 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.7154 -0.0110 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -0.9387 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 0.7548 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -0.5009 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 0.8275 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -0.5182 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 0.5706 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 0.1887 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 0.5125 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 1.7917 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7981 2.7652 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 -0.4446 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 -1.8081 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -2.7299 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -2.3031 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -1.4514 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -0.8089 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -1.3901 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 1.4928 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 2.7063 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 1.0453 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.6954 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 1.4388 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 -0.8522 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 2.6572 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4296 2.6498 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 3.7332 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 -2.1178 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -3.7867 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -3.0206 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 -2.4557 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 4 2 1 0 6 5 1 0 7 3 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 9 1 0 12 1 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 2 1 0 16 4 1 0 17 16 1 0 17 7 2 0 18 17 1 0 18 6 2 0 19 7 1 0 19 5 1 0 20 19 2 0 21 1 1 0 22 3 1 0 23 5 1 0 24 6 1 0 25 11 1 0 26 11 1 0 27 11 1 0 28 13 1 0 29 14 1 0 30 15 1 0 31 18 1 0 M END > (2095) MT6_4Y5D_D_200 > (2095) -586435.6600822664 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5648 2.8029 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 1.5998 -1.4474 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 1.0990 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -0.0730 0.7928 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6795 0.3325 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.2690 -0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6735 -2.5596 -0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -1.2822 -0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1024 -2.4555 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -0.6163 1.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5746 0.0429 0.9068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 1.2144 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 1.5716 1.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 0.5848 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 0.3606 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.2022 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -0.7425 -0.9635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -1.5778 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.4839 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -0.3834 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 3.6515 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 3.1234 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 2.3300 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 1.9662 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 0.8158 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -0.4008 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -0.6010 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -2.4874 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -1.1616 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -3.1614 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -1.3963 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 1.7605 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7939 0.9799 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 2.0251 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -2.4520 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2096) MTA_2A8Y_E_4015 > (2096) -832411.1503199666 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5900 2.8040 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 1.5935 1.4428 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 1.0868 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -0.0812 -0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6766 0.3321 -1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -1.2692 0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6653 -2.5580 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -1.2884 0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0913 -2.4641 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -0.6142 -1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5776 0.0483 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 1.2237 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 1.5816 -1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 0.5913 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 0.3657 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 1.2096 0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 -0.7413 0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -1.5787 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -1.4838 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -0.3797 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 3.1282 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 2.3347 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 3.6492 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 1.9535 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 0.7975 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 -0.4138 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -0.6003 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -2.4836 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 -1.1689 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -3.1671 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -1.3936 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 1.7719 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 0.9866 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 2.0355 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -2.4561 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2097) MTA_2E5W_C_1004 > (2097) -832416.6065340784 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5727 2.7969 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 1.5959 -1.4458 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 1.0949 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -0.0756 0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6772 0.3331 1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -1.2678 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6702 -2.5575 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -1.2838 -0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0970 -2.4584 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -0.6148 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5766 0.0455 0.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.2180 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 1.5753 1.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 0.5876 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 0.3627 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 1.2053 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 -0.7417 -0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.5774 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -1.4830 -0.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -0.3813 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 3.6450 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 3.1185 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 2.3222 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 1.9624 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 0.8101 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -0.4058 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -0.5989 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.4842 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -1.1634 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -3.1630 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -1.3950 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 1.7650 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 0.9817 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 2.0277 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -2.4526 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2098) MTA_2IPX_A_4001 > (2098) -832421.9820098529 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5651 2.8015 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.5994 1.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.0986 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -0.0733 -0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6792 0.3324 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -1.2687 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6732 -2.5590 0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -1.2823 0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1016 -2.4559 -0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -0.6161 -1.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5747 0.0434 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 1.2151 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 1.5723 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 0.5853 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 0.3608 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 1.2026 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -0.7427 0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -1.5780 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.4840 0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.3831 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 2.3280 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 3.6502 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 3.1220 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 1.9658 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 0.8155 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -0.4013 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -0.6003 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -2.4867 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -1.1618 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -3.1615 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -1.3963 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.7615 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 0.9798 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 2.0254 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -2.4525 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2099) MTA_2O06_A_501 > (2099) -832419.5299936795 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5631 -2.7968 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.5983 1.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -1.0997 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 0.0727 -0.7953 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6782 -0.3325 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.2675 0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6736 2.5576 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 1.2813 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1011 2.4552 -0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 0.6160 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5754 -0.0433 -0.9064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -1.2146 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -1.5718 -1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -0.5852 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 -0.3609 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 -1.2029 0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 0.7422 0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 1.5773 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 1.4833 0.5438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 0.3829 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -3.1163 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -2.3212 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -3.6465 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -1.9673 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -0.8179 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 0.4012 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 0.5984 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 2.4853 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 1.1604 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 3.1608 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 1.3969 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 -1.7607 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -0.9792 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.0241 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 2.4514 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2100) MTA_3C6K_B_401 > (2100) -832417.2421417737 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5616 2.7970 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 1.5985 -1.4480 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 1.1003 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.0718 0.7948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6786 0.3333 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.2676 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6742 -2.5580 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -1.2810 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1019 -2.4544 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -0.6156 1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5751 0.0433 0.9065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.2139 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 1.5707 1.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 0.5845 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.3600 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 1.2010 -0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 -0.7423 -0.9644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -1.5766 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -1.4826 -0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 -0.3828 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.3216 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 3.6473 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 3.1156 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 1.9682 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 0.8184 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.3995 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -0.5991 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -2.4856 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.1606 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -3.1602 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -1.3961 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 1.7599 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 0.9775 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 2.0218 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -2.4502 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2101) MTA_3FPF_B_301 > (2101) -832419.7206096433 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5663 2.8021 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 1.5995 -1.4466 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.0979 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 -0.0740 0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6793 0.3318 1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.2689 -0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6727 -2.5593 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -1.2827 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1014 -2.4566 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.6162 1.0165 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5747 0.0438 0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.2162 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 1.5735 1.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 0.5859 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 0.3612 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 1.2035 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -0.7430 -0.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -1.5788 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -1.4846 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.3830 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 3.6499 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 3.1241 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 2.3285 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 1.9649 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 0.8145 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -0.4026 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -0.6007 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -2.4870 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -1.1618 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -3.1619 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -1.3964 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 1.7629 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.9805 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 2.0268 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -2.4539 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2102) MTA_3FUW_A_272 > (2102) -832418.9895821419 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5569 -2.8009 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 -1.6013 -1.4482 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 -1.1028 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 0.0708 0.7922 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6800 -0.3319 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 1.2684 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6758 2.5593 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 1.2800 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1053 2.4532 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 0.6172 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5739 -0.0413 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -1.2125 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 -1.5697 1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -0.5833 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -0.3597 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -1.2014 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 0.7431 -0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 1.5785 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.4849 -0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.3847 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -2.3272 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -3.6532 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -3.1160 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -1.9701 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -0.8223 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 0.3979 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 0.6000 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 2.4879 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 1.1584 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 3.1596 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 1.3980 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -1.7583 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 -0.9805 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -2.0245 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 2.4524 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2103) MTA_3P2H_A_204 > (2103) -832420.1764492778 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5787 -2.7945 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -1.5926 1.4452 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -1.0922 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 0.0771 -0.7994 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6760 -0.3337 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 1.2669 0.3104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6687 2.5559 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 1.2851 0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0932 2.4601 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 0.6134 -1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5775 -0.0478 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -1.2206 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -1.5775 -1.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -0.5892 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -0.3633 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -1.2049 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 0.7412 0.9605 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 1.5764 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 1.4814 0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 0.3796 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -3.1141 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -2.3211 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -3.6437 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.9603 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -0.8064 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 0.4079 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 0.5976 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 2.4817 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 1.1660 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 3.1638 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 1.3936 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -1.7680 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8007 -0.9802 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -2.0274 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 2.4517 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2104) MTA_3RIE_C_401 > (2104) -832416.4038031886 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5695 -2.7981 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -1.5972 1.4462 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -1.0963 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 0.0749 -0.7956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6781 -0.3325 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 1.2680 0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6714 2.5579 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 1.2832 0.1216 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0987 2.4575 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 0.6152 -1.0159 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5757 -0.0453 -0.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -1.2178 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -1.5750 -1.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.5870 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -0.3619 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -1.2045 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 0.7427 0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.5783 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 1.4837 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 0.3819 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -3.1187 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -2.3237 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.6469 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -1.9636 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.8122 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 0.4044 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 0.5993 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 2.4850 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 1.1627 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 3.1624 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 1.3955 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -1.7649 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -0.9799 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -2.0264 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 2.4536 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2105) MTA_4CNF_A_1400 > (2105) -832419.2093465965 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5608 2.8023 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 1.6010 -1.4476 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 1.1006 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -0.0722 0.7922 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6800 0.3318 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -1.2688 -0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6746 -2.5594 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -1.2814 -0.1239 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1036 -2.4547 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -0.6169 1.0172 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5740 0.0423 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.2138 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 1.5710 1.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 0.5843 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 0.3601 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 1.2022 -0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -0.7432 -0.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -1.5786 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -1.4846 -0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -0.3840 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 2.3279 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 3.6505 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 3.1237 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 1.9677 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 0.8187 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -0.3996 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -0.6005 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -2.4876 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -1.1605 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -3.1607 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.3974 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 1.7599 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 0.9792 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 2.0243 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -2.4529 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2106) MTA_4CXM_C_540 > (2106) -832417.5643246479 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5667 -2.8007 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.5983 -1.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -1.0980 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 0.0734 0.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 -0.3329 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 1.2685 -0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6728 2.5589 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.2825 -0.1221 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1009 2.4561 0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 0.6156 1.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5751 -0.0440 0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -1.2155 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -1.5725 1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.5855 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 -0.3609 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -1.2020 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 0.7423 -0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 1.5773 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.4832 -0.5436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 0.3825 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -3.1193 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -2.3278 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -3.6504 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -1.9655 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 -0.8145 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 0.4017 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 0.6004 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 2.4863 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 1.1621 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 3.1615 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 1.3955 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -1.7619 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -0.9795 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -2.0250 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 2.4516 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2107) MTA_4F0R_A_503 > (2107) -832421.1580755982 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5600 2.7993 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 1.5996 -1.4481 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 1.1012 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -0.0716 0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6794 0.3323 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -1.2679 -0.3092 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6749 -2.5584 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -1.2809 -0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1030 -2.4542 0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -0.6163 1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5744 0.0429 0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 1.2138 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 1.5706 1.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.5842 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 0.3597 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 1.2003 -0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -0.7427 -0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.5774 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -1.4834 -0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -0.3834 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 2.3246 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 3.6491 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 3.1186 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 1.9688 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 0.8199 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 -0.3987 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -0.5994 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -2.4863 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.1604 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -3.1602 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -1.3970 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 1.7599 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 0.9784 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 2.0232 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -2.4511 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2108) MTA_4U0O_B_304 > (2108) -832419.1269530895 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5569 -2.7970 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -1.5996 -1.4487 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 -1.1029 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 0.0703 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6790 -0.3330 1.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 1.2673 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6759 2.5579 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 1.2798 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1038 2.4528 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 0.6164 1.0176 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5746 -0.0419 0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -1.2117 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 -1.5684 1.2369 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.5831 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 -0.3593 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -1.2003 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 0.7424 -0.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 1.5764 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 1.4827 -0.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 0.3837 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -2.3217 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -3.6487 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -3.1137 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.9708 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 -0.8225 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 0.3970 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 0.5986 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 2.4860 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 1.1592 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 3.1592 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 1.3972 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -1.7571 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 -0.9765 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -2.0199 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 2.4494 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2109) MTA_4X3L_B_301 > (2109) -832419.572977619 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5652 2.7980 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 1.5978 -1.4473 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 1.0990 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -0.0731 0.7955 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6782 0.3326 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -1.2675 -0.3097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6732 -2.5575 -0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -1.2819 -0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1002 -2.4557 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -0.6159 1.0165 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5755 0.0436 0.9059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 1.2147 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 1.5717 1.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 0.5853 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 0.3610 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 1.2026 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -0.7419 -0.9635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -1.5767 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -1.4828 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -0.3826 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 3.1187 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 2.3232 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 3.6467 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 1.9667 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 0.8168 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -0.4014 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -0.5984 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -2.4848 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -1.1616 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -3.1611 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -1.3966 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 1.7608 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 0.9794 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 2.0240 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -2.4506 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2110) MTA_5B7P_B_301 > (2110) -832421.2020302012 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5577 2.8022 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 1.6017 -1.4478 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 1.1023 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -0.0714 0.7918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6803 0.3312 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.2685 -0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6756 -2.5594 -0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -1.2804 -0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1051 -2.4537 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -0.6175 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5736 0.0415 0.9079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 1.2132 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 1.5706 1.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 0.5838 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 0.3599 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 1.2023 -0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 -0.7436 -0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -1.5795 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 -1.4857 -0.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -0.3848 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.6536 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 3.1186 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 2.3287 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 1.9693 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 0.8217 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -0.3986 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -0.6001 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -2.4881 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -1.1587 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 -3.1599 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -1.3984 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 1.7592 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 0.9809 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 2.0259 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -2.4541 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2111) MTA_5CO4_A_202 > (2111) -832421.9701872999 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5643 2.8011 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 1.5995 -1.4470 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 1.0990 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -0.0734 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6793 0.3317 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.2684 -0.3097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6734 -2.5587 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -1.2822 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1016 -2.4559 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -0.6164 1.0166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5746 0.0435 0.9059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.2156 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 1.5728 1.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.5854 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 0.3609 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.2028 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 -0.7430 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -1.5786 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -1.4844 -0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -0.3832 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 3.6492 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 3.1226 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 2.3268 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 1.9661 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 0.8164 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.4015 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -0.5999 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -2.4865 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -1.1614 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -3.1614 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -1.3969 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 1.7621 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.9803 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 2.0261 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -2.4533 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2112) MTA_5F76_B_301 > (2112) -832418.6006847506 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5776 -2.7973 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -1.5941 -1.4454 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -1.0929 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 0.0769 0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6768 -0.3331 1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 1.2678 -0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6691 2.5572 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 1.2850 -0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0950 2.4598 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 0.6140 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5770 -0.0473 0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -1.2201 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -1.5769 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -0.5885 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -0.3630 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -1.2044 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 0.7413 -0.9612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 1.5767 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 1.4820 -0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 0.3802 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -3.1198 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -2.3240 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -3.6447 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -1.9605 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -0.8072 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.4075 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 0.5991 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 2.4833 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 1.1652 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 3.1638 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 1.3939 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -1.7674 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -0.9807 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -2.0277 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 2.4518 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2113) MTA_5FA5_A_701 > (2113) -832420.2258387365 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5665 2.7953 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 1.5970 1.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 1.0976 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -0.0734 -0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6776 0.3342 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -1.2680 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6721 -2.5583 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -1.2821 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1003 -2.4560 -0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -0.6147 -1.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5762 0.0447 -0.9059 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 1.2159 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 1.5727 -1.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 0.5861 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 0.3611 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.2021 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -0.7418 0.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -1.5763 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.4820 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -0.3816 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 3.6450 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 3.1149 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 2.3194 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 1.9655 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.8139 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -0.4026 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -0.6001 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.4857 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -1.1612 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -3.1613 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 -1.3943 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 1.7622 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 0.9773 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.0231 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -2.4504 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2114) MTA_5HJM_A_401 > (2114) -832421.4610505848 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5540 -2.7983 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -1.6010 1.4489 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -1.1043 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 0.0696 -0.7929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6797 -0.3325 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 1.2676 0.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6768 2.5585 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 1.2790 0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1056 2.4520 -0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 0.6170 -1.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5740 -0.0410 -0.9087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -1.2110 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -1.5679 -1.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -0.5825 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 -0.3589 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -1.2007 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 0.7430 0.9653 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 1.5774 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 1.4838 0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 0.3846 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -3.6512 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -3.1129 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -2.3234 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -1.9720 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -0.8247 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 0.3961 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 0.5990 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 2.4871 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 1.1577 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 3.1584 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 1.3980 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -1.7563 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -0.9766 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 -2.0197 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 2.4506 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2115) MTA_5W8C_A_302 > (2115) -832419.9074167478 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 1.5663 -2.8026 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -1.5994 1.4470 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.0982 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 0.0736 -0.7932 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6792 -0.3323 -1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 1.2689 0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6729 2.5593 0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 1.2826 0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1015 2.4562 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 0.6162 -1.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5748 -0.0433 -0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -1.2152 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -1.5725 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.5854 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -0.3610 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 -1.2030 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 0.7425 0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 1.5781 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 1.4841 0.5425 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 0.3831 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -3.1236 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -2.3295 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.6508 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -1.9653 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -0.8148 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 0.4019 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 0.6007 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 2.4870 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 1.1620 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 3.1618 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 1.3963 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -1.7615 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 -0.9804 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 -2.0259 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 2.4526 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2116) MTA_5W8D_A_301 > (2116) -832421.2599602498 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5681 2.8015 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 1.5984 1.4469 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 1.0974 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -0.0739 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6788 0.3328 -1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -1.2687 0.3092 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6723 -2.5590 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -1.2829 0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1005 -2.4566 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -0.6156 -1.0165 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5752 0.0441 -0.9057 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 1.2158 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 1.5729 -1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 0.5858 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 0.3612 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 1.2027 0.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.7423 0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -1.5775 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -1.4834 0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.3825 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 3.1219 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 2.3286 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 3.6501 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 1.9647 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 0.8134 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -0.4024 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -0.6006 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -2.4864 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 -1.1626 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -3.1620 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -1.3955 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 1.7623 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 0.9799 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 2.0256 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -2.4520 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2117) MTA_5XNC_A_401 > (2117) -832421.9026616007 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5636 2.8029 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 1.6003 1.4475 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 1.0994 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -0.0727 -0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6796 0.3324 -1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 -1.2691 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6738 -2.5597 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 -1.2820 0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1029 -2.4553 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.6165 -1.0172 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5744 0.0427 -0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 1.2141 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.5713 -1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 0.5846 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.3605 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 1.2019 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.7426 0.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.5779 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -1.4841 0.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -0.3836 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 3.6511 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 3.1241 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 2.3294 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 1.9665 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 0.8165 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -0.4004 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -0.6011 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -2.4877 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.1613 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -3.1612 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -1.3965 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 1.7603 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7934 0.9800 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 2.0251 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -2.4521 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2118) MTA_6BQ5_B_402 > (2118) -832419.5946000137 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5696 -2.8024 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -1.5985 -1.4463 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -1.0963 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 0.0749 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6791 -0.3322 1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 1.2691 -0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6716 2.5594 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 1.2835 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1002 2.4577 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 0.6155 1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5750 -0.0449 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -1.2176 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.5748 1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.5867 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -0.3615 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -1.2030 -0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 0.7428 -0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 1.5786 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 1.4842 -0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 0.3823 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -2.3296 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -3.6503 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -3.1238 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -1.9633 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 -0.8119 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 0.4039 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 0.6012 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 2.4867 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 1.1628 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 3.1623 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 1.3954 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -1.7647 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.9812 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 -2.0283 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.4539 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 1 6 27 1 6 28 7 1 0 8 29 1 6 30 9 1 0 10 31 1 1 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2119) MTA_6J27_A_402 > (2119) -832422.2516555133 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.5638 2.8023 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 1.5997 1.4475 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 1.0994 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -0.0727 -0.7930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6796 0.3324 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -1.2688 0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6738 -2.5594 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.2820 0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1024 -2.4554 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -0.6161 -1.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5744 0.0433 -0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 1.2147 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 1.5717 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 0.5848 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 0.3603 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 1.2012 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 -0.7428 0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -1.5778 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -1.4838 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -0.3832 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 3.1226 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 2.3291 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 3.6510 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 1.9667 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 0.8165 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -0.4002 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -0.6008 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -2.4871 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -1.1616 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -3.1611 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -1.3962 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 1.7610 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 0.9792 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 2.0247 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -2.4520 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 16 1 0 34 16 1 0 35 18 1 0 M END > (2120) MTA_6Q2E_A_401 > (2120) -832419.3762365857 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.5913 2.7568 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 1.5691 1.4572 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 1.0658 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.0934 -0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6773 0.3351 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -1.2614 0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6314 -2.5480 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 -1.2971 0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0567 -2.4789 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -0.5938 -1.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5842 0.0965 -0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 1.2805 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 1.6470 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 0.6337 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.3463 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 1.1679 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -0.7738 0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -1.5865 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.4416 0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -0.3203 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 3.0826 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 2.2706 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 3.6038 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 1.9366 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 0.7685 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -0.4330 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -0.5973 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -2.4582 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -1.1836 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -3.1680 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.3713 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 1.7627 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 2.5301 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.8501 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 1.9559 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -2.4821 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 6 27 1 1 28 7 1 0 8 29 1 1 30 9 1 0 10 31 1 6 32 12 1 0 33 13 1 0 34 16 1 0 35 16 1 0 36 18 1 0 M END > (2121) MTH_5TC7_A_304 > (2121) -822339.5449123752 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.5524 -3.1022 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -2.1708 1.3001 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -1.3219 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -0.2990 -0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0997 0.4652 -1.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 1.7627 0.4281 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0476 3.0878 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.8189 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6666 1.5080 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 1.5410 -0.6927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7978 1.2755 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 2.0485 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 1.5151 1.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 0.3902 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -0.5138 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 -0.4724 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -1.5436 -0.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -1.6560 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 -0.8457 -1.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 0.2085 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 -3.6318 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -2.4288 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -3.8100 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.8334 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -2.0768 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -0.8149 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -0.1136 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 1.4646 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 3.1635 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 0.4713 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 1.6149 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 2.4547 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 2.9466 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 1.8778 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 -2.2334 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -2.5036 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 4 1 0 9 8 1 0 10 6 1 0 10 5 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 14 2 0 20 11 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 3 1 0 25 3 1 0 4 26 1 6 27 5 1 0 6 28 1 1 29 7 1 0 8 30 1 1 31 9 1 0 10 32 1 6 33 12 1 0 34 13 1 0 35 17 1 0 36 18 1 0 M END > (2122) MTI_1Q1G_A_301 > (2122) -822343.7841541271 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 3.6136 0.5725 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -0.2423 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 0.0950 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2497 1.4922 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.4261 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9254 -1.8138 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -0.0054 -0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8387 1.3835 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -0.4679 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4154 -1.8520 0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 -0.1302 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.2410 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 0.2245 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 -0.0023 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -1.3067 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -0.3828 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 1.8962 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 0.0183 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.2246 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -0.4745 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 1.8074 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 0.0509 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -2.3436 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -0.5748 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 -0.5770 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 1.6678 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 1 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 6 21 8 1 0 9 22 1 1 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2123) MTL_1M2W_A_5600 > (2123) -432260.65751911385 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -3.3262 1.2423 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -0.1291 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -0.4678 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4159 -1.8519 0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 -0.0063 -0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8385 1.3826 -0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.4270 -0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9254 -1.8147 -0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 0.0943 0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2487 1.4915 0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -0.2420 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 0.5744 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.6684 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -0.5758 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -0.5733 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 0.0511 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -2.3432 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -0.4761 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 1.8068 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 0.0171 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -2.2253 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.3839 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 1.8959 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -1.3060 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.0029 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 0.2278 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 1 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 6 21 8 1 0 9 22 1 1 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2124) MTL_1RS7_B_871 > (2124) -432262.38588738977 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 3.6136 -0.5736 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 0.2425 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -0.0944 -0.6404 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2492 -1.4915 -0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 0.4260 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9254 1.8136 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 0.0053 0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8390 -1.3836 0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 0.4676 -0.4195 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4143 1.8516 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 0.1306 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -1.2405 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -0.2273 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 0.0039 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 1.3067 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.3841 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -1.8959 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -0.0190 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 2.2247 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 0.4747 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -1.8076 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -0.0518 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 2.3435 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 0.5747 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 0.5784 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -1.6671 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 6 17 4 1 0 5 18 1 1 19 6 1 0 7 20 1 1 21 8 1 0 9 22 1 6 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2125) MTL_2VFU_A_1419 > (2125) -432263.4480778013 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -3.3267 -1.2418 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 0.1295 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 0.4682 -0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4165 1.8525 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 0.0058 0.7853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8387 -1.3831 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 0.4264 0.6642 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9254 1.8142 0.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -0.0957 -0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2504 -1.4931 -0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 0.2422 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -0.5716 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -1.6685 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 0.5755 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 0.5745 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -0.0500 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 2.3435 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 0.4751 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.8071 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -0.0174 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 2.2245 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 0.3811 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.8963 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 1.3068 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 0.0019 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 -0.2236 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 6 17 4 1 0 5 18 1 1 19 6 1 0 7 20 1 1 21 8 1 0 9 22 1 6 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2126) MTL_4D33_A_870 > (2126) -432258.72939145763 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -3.6137 -0.5730 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 0.2423 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 -0.0949 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2497 -1.4921 0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 0.4267 -0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9252 1.8144 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 0.0058 -0.7854 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8384 -1.3831 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.4679 0.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4163 1.8522 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 0.1294 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -1.2419 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -0.2260 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 0.0028 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 1.3066 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 0.3829 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -1.8961 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.0172 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 2.2248 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 0.4750 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 -1.8071 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -0.0506 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 2.3434 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.5743 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 0.5755 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 -1.6686 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 1 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 6 21 8 1 0 9 22 1 1 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2127) MTL_4RYA_A_501 > (2127) -432262.3897302911 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.0547 -2.5287 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -2.2451 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -0.7679 0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1290 0.0364 1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 1.0125 0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3404 1.1287 0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 2.2477 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 2.0702 0.5449 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 0.7544 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -0.0742 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 0.4972 0.0272 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 -1.0334 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -1.3506 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -1.8022 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.1322 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 0.1468 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 0.5930 -0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6788 1.6648 -1.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 -0.1844 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6931 0.7541 -0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.0787 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -2.4961 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 -2.8679 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 -0.6867 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 2.0004 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 3.1834 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.3598 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 -0.7942 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -1.7936 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -2.8465 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -0.0740 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 2.0180 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -0.9811 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 0.2953 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 9 1 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 1 26 7 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 14 1 0 17 31 1 6 32 18 1 0 19 33 1 6 34 20 1 0 M END > (2128) MTP_2AA0_A_1001 > (2128) -844876.014697513 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.0545 -2.5277 -0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 -2.2471 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 -0.7698 0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1289 0.0321 1.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 1.0111 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3404 1.1274 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 2.2472 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 2.0703 0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 0.7542 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -0.0740 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 0.4982 0.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 -1.0328 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -1.3511 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -1.8035 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -1.1338 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 0.1457 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 0.5958 -0.9037 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6787 1.6705 -1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -0.1829 -0.4407 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6932 0.7550 -0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.0784 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -2.5015 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 -2.8688 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -0.6892 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 1.9981 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.1831 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5061 -0.7919 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.7901 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -1.3638 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -2.8482 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -0.0695 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 2.0215 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -0.9781 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 0.2957 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 9 1 0 16 6 1 0 17 5 1 0 18 17 1 0 19 17 1 0 19 3 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 2 1 0 3 24 1 1 5 25 1 1 26 7 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 14 1 0 17 31 1 6 32 18 1 0 19 33 1 6 34 20 1 0 M END > (2129) MTP_6C9P_B_404 > (2129) -844875.5276064336 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -1.4412 -2.3402 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -2.8571 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -1.9608 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.5818 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.0867 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.9732 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.4606 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 0.3728 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8549 0.8393 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 1.6552 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 0.8359 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 0.3691 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 0.1282 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 1.0061 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 1.8147 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 2.6148 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.8175 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 1.0089 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -1.0441 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -1.0025 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -2.1980 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -3.0257 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -3.9227 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 0.9790 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -1.3225 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 1.2430 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -0.2257 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 1.4400 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -0.0301 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 2.5564 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 1.9675 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 1.4341 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 -0.0336 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -0.2319 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 1.2392 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 0.3846 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.6923 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 1.1326 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 2.5036 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 1.1355 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 2.5085 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 1.6951 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 0.3895 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 -3.1136 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 4 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 13 1 0 19 13 1 0 20 19 2 0 21 19 1 0 21 3 1 0 22 1 1 0 23 2 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 12 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 21 1 0 M END > (2130) MVJ_5AM4_A_1555 > (2130) -568295.072603141 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 0.5430 0.3578 -2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -0.2738 -1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 1.7257 -2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 2.4099 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 1.8062 -1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 0.4768 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -0.1495 -0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 -1.5820 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -1.8770 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 0.5420 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 0.3691 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.7085 1.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.3542 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 -1.2558 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 0.9000 1.6875 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 1.3550 1.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 0.6133 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 1.3114 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 1.0075 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 1.6962 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 2.6960 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 3.0174 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 2.3345 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.7708 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -1.6831 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -2.5908 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -1.6884 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.5848 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 -3.4387 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -3.4359 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -0.2718 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 2.2250 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 3.4825 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -2.0063 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -1.9797 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -2.0755 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.7479 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 1.5937 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 0.1072 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.2716 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 0.1218 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -2.3087 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 0.2436 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 1.4523 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 3.2279 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 3.8041 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 2.5781 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.6128 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 -1.0118 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 -2.6230 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -4.1498 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 12 11 1 0 12 9 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 17 2 0 24 14 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 26 1 0 31 1 1 0 32 3 1 0 33 4 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 11 1 0 42 14 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 23 1 0 48 26 1 0 49 27 1 0 50 28 1 0 51 30 1 0 M END > (2131) MWL_4EWQ_A_402 > (2131) -798956.2627902123 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1005 0.1681 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.1991 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.9520 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -0.3232 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -1.3534 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -1.1110 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.4288 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1581 -0.6399 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -1.4435 -0.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 1.6903 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 2.1976 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 1.7603 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -0.5150 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -2.3495 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.9149 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.4090 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 1.7391 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 3 0 10 7 1 0 11 2 1 0 12 3 1 0 13 4 1 0 14 5 1 0 15 6 1 0 7 16 1 1 17 10 1 0 M END > (2132) MXN_5Y02_A_201 > (2132) -275677.2356906701 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 4.6709 0.7110 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -0.4967 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -0.4939 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 0.7277 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 1.9311 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 1.9153 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 -1.7169 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -1.5816 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -0.3507 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -0.0757 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 1.2497 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 1.5459 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 0.5095 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 -0.8138 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -1.1067 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 0.7762 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.8623 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -1.7833 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 0.8261 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 2.8354 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -2.7682 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 3.1026 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -1.6453 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 0.7016 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 2.8675 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.0647 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -2.1347 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 -2.6498 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 -0.0041 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 2.8368 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -3.4377 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 2.9638 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0101 -2.3840 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 12 1 0 21 8 1 0 22 6 1 0 23 2 1 0 24 1 1 0 25 5 1 0 26 11 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 32 22 1 0 33 23 1 0 M END > (2133) MYC_2IOD_C_3342 > (2133) -740610.6951269634 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 4.6709 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 0.4969 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 0.4939 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -0.7278 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -1.9311 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -1.9152 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 1.7168 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 1.5815 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 0.3505 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 0.0755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 1.1066 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 0.8138 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -0.5094 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -1.5459 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -1.2498 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -0.7763 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 2.8622 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 -2.8354 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 -0.8259 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 1.7834 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 2.7681 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -3.1023 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 1.6455 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -0.7013 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -2.8676 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 2.1346 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 -2.0649 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -2.8367 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 0.0044 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4909 2.6499 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 3.4374 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -2.9635 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 2.3841 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 12 1 0 21 8 1 0 22 6 1 0 23 2 1 0 24 1 1 0 25 5 1 0 26 11 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 32 22 1 0 33 23 1 0 M END > (2134) MYC_3HBF_A_901 > (2134) -740615.9488116334 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.6712 -0.7105 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 0.4971 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 0.4939 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -0.7278 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -1.9311 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -1.9150 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.7168 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 1.5811 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 0.3501 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 0.0751 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 1.1064 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 0.8139 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 -0.5093 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -1.5460 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -1.2501 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.7767 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 2.8622 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -2.8354 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 -0.8254 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 1.7836 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 2.7677 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 -3.1020 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 1.6458 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 -0.7007 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.8677 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 2.1342 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -2.0653 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -2.8365 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 0.0049 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 2.6500 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 3.4371 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -2.9630 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 2.3844 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 12 1 0 21 8 1 0 22 6 1 0 23 2 1 0 24 1 1 0 25 5 1 0 26 11 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 32 22 1 0 33 23 1 0 M END > (2135) MYC_6M88_A_501 > (2135) -740618.5022219429 $$$$ RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 1.3808 0.3565 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 0.2606 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 0.2531 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.3462 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 1.3783 0.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.0045 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -1.0390 0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0048 1.3650 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 0.8620 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -1.1258 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -1.8731 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 0.0448 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 -0.5261 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2052 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 -1.8336 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -1.0093 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -1.4887 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 2.2992 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 1.5426 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.0315 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.8094 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 1.9024 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.2873 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -2.1113 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -0.3903 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -1.4688 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -1.9445 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.8806 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 1 1 0 8 1 1 0 9 1 1 0 10 7 1 0 10 6 1 0 11 7 1 0 12 2 1 0 13 2 1 0 14 2 1 0 15 6 1 0 16 6 1 0 7 17 1 1 18 8 1 0 19 8 1 0 20 8 1 0 21 9 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 11 1 0 M CHG 2 1 1 5 -1 M END > (2136) MZT_4BHF_A_401 > (2136) -326665.17677095276 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -0.2221 -1.9974 0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.3415 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -2.8548 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.8249 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -0.6826 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.3779 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 1.2384 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 2.2014 0.2991 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 1.4816 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 0.6080 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.0884 -1.8525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -0.6565 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -0.6499 -1.8208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 0.1204 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 1.8344 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 1.3524 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 0.4980 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 -0.0020 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -0.7714 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 0.3799 1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -2.7931 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -3.0963 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -1.4252 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -3.7546 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -3.1353 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 -1.4343 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -2.3233 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -1.0974 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -0.2022 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -0.1057 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 1.0288 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.6554 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 1.9833 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 2.5021 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 1.6426 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 15 9 1 0 16 15 2 0 17 16 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 15 1 0 35 16 1 0 M CHG 4 8 1 18 1 19 -1 20 -1 M END > (2137) N11_3GUS_A_211 > (2137) -834681.0985706737 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 5.3474 -1.6112 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -0.8481 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 0.5157 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 1.3574 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 2.7621 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.2724 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -2.6379 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.4591 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -0.9444 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.1370 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -0.5334 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -1.8574 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 0.8769 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.6878 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 1.2071 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 2.0336 -1.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 2.3102 0.1406 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.1695 2.9016 1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 2.9879 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 0.6241 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -0.0841 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -1.4386 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 -2.0632 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -3.4589 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 -4.5922 1.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 -1.3318 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 0.0196 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 0.8290 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 2.9447 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 3.4652 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 2.9496 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -3.0600 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -3.2223 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -2.6691 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -1.9657 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -2.0670 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -2.5810 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 -1.9385 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 2.7069 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 1.7109 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 0.4350 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -2.0174 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -1.8303 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 0.6202 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 2 1 0 7 6 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 8 1 0 13 4 1 0 14 13 2 0 15 14 1 0 15 10 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 3 0 26 23 1 0 27 26 2 0 27 20 1 0 28 3 1 0 29 5 1 0 30 5 1 0 31 5 1 0 32 7 1 0 33 7 1 0 34 7 1 0 35 9 1 0 36 12 1 0 37 12 1 0 38 12 1 0 39 14 1 0 40 16 1 0 41 21 1 0 42 22 1 0 43 26 1 0 44 27 1 0 M END > (2138) N48_5T4V_A_801 > (2138) -1003065.9041561725 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 3.1737 0.4242 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.0687 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -0.2263 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 1.7255 0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -1.4478 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.1862 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 0.7823 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 1.9625 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 0.6923 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -0.4481 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -0.2316 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -1.5504 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -1.2617 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.9257 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -1.1270 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 1.0524 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 0.0329 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.7015 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -1.2602 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 2.4859 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -2.0271 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -1.5900 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 -1.1466 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -1.5871 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 1.5697 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -2.1623 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 1.7192 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -1.9276 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 1.9500 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 0.1399 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 1 0 6 5 1 0 6 2 1 0 7 3 1 0 8 7 2 0 8 4 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 10 2 0 13 11 2 0 14 11 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 2 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 9 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 17 1 0 M END > (2139) N5B_1VYZ_A_300 > (2139) -466358.4073319617 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 0.0068 -1.6501 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -2.8771 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -3.2372 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -2.1161 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -1.1560 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -1.2761 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 0.1238 0.5514 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8430 0.2786 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 1.3456 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3776 2.4564 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 1.5165 -0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8559 2.8140 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 1.1188 1.0495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4457 0.4451 1.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -0.6169 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -1.0284 1.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -0.1911 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 0.7424 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 1.7193 -0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.7105 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.8859 -0.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -0.0874 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -0.9124 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -1.6780 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -2.7479 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 -3.6889 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -4.1014 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 -3.4589 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 -1.8544 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 0.0929 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 1.1256 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 3.2372 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 0.7772 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 2.8012 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 2.0191 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -1.0435 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 2.4803 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -0.7915 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -1.6528 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 14 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 7 30 1 1 9 31 1 6 32 10 1 0 11 33 1 6 34 12 1 0 13 35 1 1 36 15 1 0 37 20 1 0 38 23 1 0 39 23 1 0 M END > (2140) N5O_6CYI_A_404 > (2140) -735683.044119803 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 3.1191 0.2934 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -0.6436 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -0.8159 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -0.0472 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 0.8838 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 1.0634 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 2.0888 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 1.8513 0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 0.7789 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.0161 1.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 2.7456 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 3.6789 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 2.4946 -0.9587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 1.4263 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 1.3198 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 0.5370 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 -0.6040 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -2.8516 0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.8720 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -1.9780 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -2.6845 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -2.8311 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 -2.2905 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -1.6017 -2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -0.3795 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.4423 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 0.4414 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -1.2347 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -1.5426 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 -0.1655 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 1.4899 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 3.0817 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 2.1047 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -0.7943 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -0.1325 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 3.1441 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -3.1277 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -3.3758 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.4207 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -1.1931 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 0.1885 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -1.3529 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 0.1697 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -0.9235 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 16 9 2 0 17 16 1 0 19 18 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 17 1 0 26 24 2 0 26 20 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 7 1 0 33 7 1 0 34 10 1 0 35 10 1 0 36 13 1 0 37 21 1 0 38 22 1 0 39 23 1 0 40 24 1 0 41 25 1 0 42 25 1 0 43 25 1 0 44 26 1 0 M END > (2141) N5Y_4ASY_D_1294 > (2141) -740737.6604612402 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 0.3446 -3.5657 -0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -2.4119 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -1.5331 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 -2.2545 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -1.0681 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -0.5703 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 0.6963 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 1.5668 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 1.8686 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 0.9179 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -0.0538 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.0259 0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -0.3544 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 0.5194 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 0.1544 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 0.2885 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -0.1542 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 -0.0320 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 1.4014 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 1.8497 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 1.7274 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -4.3184 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -3.7861 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -1.0456 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 2.5005 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 2.3164 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 0.9604 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7440 2.5629 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -0.0092 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 0.6975 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 1.5917 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -0.8758 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 0.8413 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -0.3673 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -1.1872 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 0.4736 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -0.7008 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -0.3381 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 1.4716 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 2.0629 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 1.2258 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 2.8834 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 2.3883 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 2.0361 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 5 1 0 12 11 1 0 12 7 2 0 13 11 2 0 13 3 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 1 1 0 23 1 1 0 24 6 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 9 1 0 29 10 1 0 30 10 1 0 31 10 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 17 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 21 1 0 44 21 1 0 M END > (2142) N69_1W8C_A_1301 > (2142) -586804.0377778853 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.0473 -1.5587 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 0.4078 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 2.0595 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 2.7525 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 1.7798 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 2.4813 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 3.0717 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 4.0596 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 3.3699 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -2.7005 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -1.6704 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.5817 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -1.6081 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -2.6030 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -1.1732 1.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -0.3821 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 0.6262 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 1.8069 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 0.4092 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 1.1823 0.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -0.8628 -0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -0.8845 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -1.8866 -0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -3.6681 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -3.7154 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -0.3387 0.7764 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.9958 0.3596 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.4222 1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 0.7089 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 1.1382 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 2.7285 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 3.5478 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 0.9720 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.3425 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 1.7672 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 3.2782 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 2.2685 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 3.5740 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 4.4746 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 4.8869 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 4.0913 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 2.5777 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -2.7000 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -3.3908 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -0.7947 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -1.1624 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 -0.8132 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 -1.6313 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -4.4581 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -4.5443 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 11 10 2 0 12 1 1 0 13 11 1 0 14 13 2 0 14 12 1 0 16 1 1 0 17 16 2 0 18 17 1 0 18 3 1 0 19 17 1 0 20 19 1 0 20 2 2 0 21 2 1 0 22 19 2 0 22 21 1 0 23 22 1 0 23 1 2 0 24 14 1 0 25 24 2 0 25 10 1 0 26 15 1 0 26 11 1 0 27 26 2 0 28 26 2 0 29 2 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 5 1 0 35 6 1 0 36 6 1 0 37 7 1 0 38 7 1 0 39 8 1 0 40 8 1 0 41 9 1 0 42 9 1 0 43 10 1 0 44 12 1 0 45 13 1 0 46 15 1 0 47 15 1 0 48 21 1 0 49 24 1 0 50 25 1 0 M END > (2143) N76_1OIU_C_1298 > (2143) -1036960.0954651858 $$$$ RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 0.1181 1.6283 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -1.1368 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -2.6572 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5075 1.2898 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 1.9550 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.2883 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 0.9625 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -0.3851 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.7028 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 0.2988 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.1037 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.6874 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.2026 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 2.4197 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -1.2495 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -2.9068 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -3.1774 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -2.9704 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 0.4682 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.9830 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -1.7342 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 -1.1692 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 1.7516 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 0.8689 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 0.2659 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 6 3 1 0 7 5 1 0 7 4 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 2 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 9 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 13 1 0 M END > (2144) N7I_4E70_B_1402 > (2144) -385507.6705174663 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -0.9554 -0.4042 -0.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -1.4293 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -2.5598 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -1.1525 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 0.0410 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.0696 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -0.0017 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -1.0104 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -0.4474 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -0.9599 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -0.3910 -0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8467 -0.1125 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 1.2365 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 1.7712 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.9215 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -1.3673 0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0399 -2.7040 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 -1.0415 0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3539 -1.7792 1.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 1.1566 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 0.4447 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2681 0.7483 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.2498 -0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7248 0.9491 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 2.7629 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 3.2112 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 0.5009 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -1.9557 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -2.0321 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -1.9978 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -0.6803 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8589 -0.4841 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4969 1.8660 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 2.8097 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.2350 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -2.8767 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 -1.3001 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 -2.6932 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 2.0251 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 0.6949 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7447 0.0538 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 0.9869 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 3.2832 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 3.0022 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1877 2.6327 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 1 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 9 1 0 16 11 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 15 1 0 20 7 1 0 21 18 1 0 22 21 1 0 23 21 1 0 24 23 1 0 24 11 1 0 25 23 1 0 26 25 1 0 27 1 1 0 28 4 1 0 29 8 1 0 30 10 1 0 11 31 1 6 32 12 1 0 33 13 1 0 34 14 1 0 16 35 1 1 36 17 1 0 18 37 1 6 38 19 1 0 39 20 1 0 21 40 1 1 41 22 1 0 23 42 1 6 43 25 1 0 44 25 1 0 45 26 1 0 M END > (2145) N85_3ZCV_A_998 > (2145) -823858.9059616276 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9044 2.3704 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 1.0227 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 0.3648 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -0.9706 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -1.7213 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 -1.0839 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.3321 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 0.9429 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 0.1803 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 0.8754 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 0.1609 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -1.2226 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -1.8372 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 2.9367 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 2.7815 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 -1.4726 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 2.0166 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -0.4627 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 0.9164 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -0.4629 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -1.8272 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.9124 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 9 1 0 13 12 2 0 13 6 1 0 14 1 1 0 15 1 1 0 16 4 1 0 17 8 1 0 18 11 1 0 19 11 1 0 20 11 1 0 21 12 1 0 22 13 1 0 M END > (2146) N8Y_5AQR_A_1383 > (2146) -369148.22891889134 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 3.4601 -1.3703 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -0.1604 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 0.6585 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 0.6284 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 0.2709 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 1.3032 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.7701 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 0.9503 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 -0.3648 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -1.5036 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -0.3879 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.4157 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -1.0720 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -0.0139 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 1.2899 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 1.2896 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 1.6271 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.3384 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4233 1.2633 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -1.1654 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 -2.1147 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 -2.1190 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -2.4520 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -1.8401 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 10 1 0 12 7 2 0 13 12 1 0 14 13 2 0 14 5 1 0 15 3 1 0 16 3 1 0 17 3 1 0 18 4 1 0 19 6 1 0 20 9 1 0 21 11 1 0 22 11 1 0 23 11 1 0 24 13 1 0 25 14 1 0 M END > (2147) N91_5FSM_A_202 > (2147) -393843.5786090215 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 1.0240 0.4032 1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0428 0.0995 0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 1.6399 0.7705 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9830 2.7594 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 1.2560 -0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3497 2.3149 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 0.0473 -0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1042 -0.3807 -1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -1.1008 0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8754 -0.6828 1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -2.3183 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -3.0167 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 0.5039 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3875 0.1534 -0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 1.5717 -0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3357 2.0416 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 0.9528 1.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2232 0.6882 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.3100 0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8318 -1.2610 -0.2482 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3208 -0.5864 -1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -2.1902 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -2.5780 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 0.6155 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 1.9205 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 2.5334 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 0.9812 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 3.1368 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 0.3424 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 0.4119 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -1.4023 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -3.0084 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -1.9843 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -2.3733 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 0.9017 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -0.7689 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 2.4254 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 1.2645 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 1.6733 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 0.4872 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -0.8548 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.8726 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -1.6799 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -3.0649 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -2.9785 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 19 2 1 0 20 19 1 0 21 20 1 0 21 13 1 0 22 20 1 0 23 22 1 0 1 24 1 1 3 25 1 1 26 4 1 0 5 27 1 6 28 6 1 0 7 29 1 1 30 8 1 0 9 31 1 6 32 11 1 0 33 11 1 0 34 12 1 0 13 35 1 6 36 14 1 0 15 37 1 1 38 16 1 0 17 39 1 1 40 18 1 0 19 41 1 1 20 42 1 6 43 22 1 0 44 22 1 0 45 23 1 0 M END > (2148) N9S_5LGW_A_701 > (2148) -815029.155201507 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.4620 -1.0372 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -0.1721 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 1.2154 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 1.7036 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 0.8316 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 1.3008 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 0.4249 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -0.9592 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -1.4448 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -0.5673 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -0.6818 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 -0.9066 -0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8870 0.3852 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -2.0162 0.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 1.3543 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 0.5294 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -2.1041 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 1.8948 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 2.7696 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 2.3674 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 0.7905 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -1.6368 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -2.5096 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.0321 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -1.6413 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.1509 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 2.1596 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -2.1668 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -1.7881 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 10 1 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 13 1 0 16 13 2 0 17 1 1 0 18 3 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 11 1 0 25 11 1 0 12 26 1 6 27 15 1 0 28 14 1 0 29 14 1 0 M END > (2149) NAL_1ZH0_A_315 > (2149) -444868.2792751869 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.2889 1.2281 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 1.3701 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.5075 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -0.5294 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -0.7094 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 0.2070 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 -1.8612 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -2.0610 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.7061 -1.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4397 0.1428 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -2.6601 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -0.0817 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 1.0033 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 1.5129 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 0.9431 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -0.1402 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -0.6400 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 1.4083 1.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 2.3817 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.3499 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 1.9196 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 0.6212 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 -2.7027 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -2.5645 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -0.8454 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 1.4720 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 2.3599 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 -0.5709 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -1.4758 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 2.1532 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 2.3821 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -2.0355 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 6 1 0 11 7 2 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 2 1 0 20 4 1 0 21 1 1 0 22 3 1 0 23 8 1 0 24 8 1 0 9 25 1 6 26 13 1 0 27 14 1 0 28 16 1 0 29 17 1 0 30 18 1 0 31 19 1 0 32 20 1 0 M END > (2150) NAR_1EYQ_A_501 > (2150) -599668.0099820899 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.2849 1.2291 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 1.3742 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 0.5119 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 -0.5274 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 -0.7100 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 0.2057 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -1.8631 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -2.0645 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -0.7108 1.7757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4383 0.1385 1.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.6621 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -0.0849 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 1.0024 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 1.5140 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 0.9440 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -0.1416 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 -0.6434 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 1.4113 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 2.3886 0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -1.3477 -2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 1.9202 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.6276 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -2.7056 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -2.5698 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.8521 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 1.4712 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 2.3628 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 -0.5724 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.4810 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 2.1579 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 2.3911 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -2.0350 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 6 1 0 11 7 2 0 12 9 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 15 1 0 19 2 1 0 20 4 1 0 21 1 1 0 22 3 1 0 23 8 1 0 24 8 1 0 9 25 1 1 26 13 1 0 27 14 1 0 28 16 1 0 29 17 1 0 30 18 1 0 31 19 1 0 32 20 1 0 M END > (2151) NAR_6MS8_D_301 > (2151) -599667.6339113713 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.0453 0.4990 1.3969 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0375 -1.0089 1.1453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7642 -1.4039 -0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1455 -0.7383 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9644 0.7792 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3124 1.5111 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -0.3544 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.5532 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 0.8802 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -1.2811 1.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -2.8039 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -1.0882 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 1.0704 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.3952 -1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 1.1988 0.2399 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 0.5135 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 0.7443 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -1.5686 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -1.0503 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 -1.1138 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 1.1549 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 2.5586 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 1.0623 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -1.5341 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 1.6500 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 1.2536 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 0.0079 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -2.2458 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -3.0263 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -0.5162 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 1.8935 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 1.3990 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 0.1651 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 10 7 1 0 10 2 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 1 0 15 1 1 0 16 9 1 0 16 8 1 0 1 17 1 1 2 18 1 1 3 19 1 6 4 20 1 1 5 21 1 6 22 6 1 0 23 6 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 14 1 0 32 16 1 0 33 16 1 0 M END > (2152) NB1_2J4G_B_1590 > (2152) -718925.8747965684 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 0.4678 1.8468 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 0.4548 0.2641 S 0 0 0 0 0 6 0 0 0 0 0 0 0.7123 -0.1148 1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -0.4689 -1.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -1.3788 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -0.7812 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.4220 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 0.0404 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 0.1341 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -1.0387 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -1.3157 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -0.4186 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 0.7567 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 1.0360 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 0.1026 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -2.2754 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -1.6540 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -0.4798 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -1.5630 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 1.1478 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 0.9015 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.2916 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.7528 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 0.9026 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -1.7061 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -2.2268 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -0.6350 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 1.4540 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 1.9452 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 2 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 4 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 14 1 0 M END > (2153) NBB_3D74_B_120 > (2153) -623712.0926302586 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 0.4894 0.1822 0.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1769 1.2006 -0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6936 1.1051 0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1538 -0.2867 -0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2591 -1.3641 0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5170 -2.2003 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 0.3431 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -0.4693 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.3949 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.0651 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 2.5125 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -0.5364 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.8357 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 -2.9845 -0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.5623 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 0.7193 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 0.9367 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 1.2399 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -0.3271 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -2.0197 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -1.5513 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -2.8262 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 0.1898 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 -0.9631 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -1.2281 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -1.4076 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 2.8884 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 2.5228 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 0.2388 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -3.4813 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 1 1 0 10 3 1 0 11 2 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 1 16 1 1 2 17 1 6 3 18 1 1 4 19 1 6 5 20 1 1 21 6 1 0 22 6 1 0 23 8 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 14 1 0 M END > (2154) NBG_3CEM_B_2 > (2154) -514899.05836386036 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.4891 -0.1823 0.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1767 -1.2011 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6936 -1.1048 0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1527 0.2871 -0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2585 1.3643 0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5153 2.2005 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -0.3435 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 0.4691 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 0.3946 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -2.0646 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -2.5130 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.5374 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 0.8357 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 2.9845 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -1.5628 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -0.7190 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -0.9381 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -1.2393 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.3272 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 2.0199 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 1.5516 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 2.8267 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 1.2251 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -0.1904 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 0.9664 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.4073 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -2.8881 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.5240 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -0.2374 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 3.4806 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 1 1 0 10 3 1 0 11 2 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 15 7 2 0 1 16 1 1 2 17 1 6 3 18 1 1 4 19 1 6 5 20 1 1 21 6 1 0 22 6 1 0 23 8 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 14 1 0 M END > (2155) NBG_3DDS_B_901 > (2155) -514899.1256821097 $$$$ RDKit 3D 32 32 0 0 0 0 0 0 0 0999 V2000 -0.8322 1.0820 0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 2.2383 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -0.2024 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.4010 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.6860 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 0.5753 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 1.6404 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.2667 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -0.3856 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -1.2789 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -2.7055 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -1.0909 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -1.9698 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 0.2413 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 1.3454 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 2.4647 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 2.1965 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 2.3202 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 3.1158 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -1.2592 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 0.4741 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.4321 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 0.9333 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 0.3145 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 1.3185 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -1.4628 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -2.2180 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -0.2966 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -2.9646 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -2.9132 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -3.3398 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 0.4286 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 3 2 0 11 10 1 0 12 10 1 0 13 12 2 0 14 12 1 0 15 14 1 0 15 1 1 0 16 15 2 0 17 2 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 11 1 0 31 11 1 0 32 14 1 0 M END > (2156) NCV_3F0T_A_500 > (2156) -503062.11314245994 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 -1.2035 0.2237 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.1733 0.0553 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3078 0.2268 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 1.1144 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -1.4959 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -1.8020 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -0.7050 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -0.2383 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -0.0540 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -1.2201 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 1.0634 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 2.2518 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.4409 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -2.1877 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -2.7957 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -1.7912 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 0.1560 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.0214 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 0.3015 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.0000 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 0.6524 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -2.2022 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -1.2732 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -0.9409 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.9329 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 1.2545 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 2.5613 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 3.0848 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 2.0472 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 11 1 0 13 5 1 0 14 5 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 7 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 12 1 0 M CHG 2 4 -1 8 1 M END > (2157) NDS_5NX6_A_405 > (2157) -599880.2133760431 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 0.2177 -2.8922 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -2.0396 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -0.7672 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 0.4128 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 0.5073 -1.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.6184 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 1.5922 -1.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.6938 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 2.7858 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 3.8052 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 1.5656 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 1.5790 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 0.4214 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 0.0700 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -1.2248 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 -1.7408 -0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -0.7412 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -2.1527 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -2.2040 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -1.4507 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -0.6281 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5760 1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -1.3364 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -3.8239 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -3.1296 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -2.6122 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -1.8392 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -0.3115 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 2.3762 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.7032 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 2.4767 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 0.6636 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 -1.7569 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -2.8435 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -1.5107 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -0.0349 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 0.0616 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -1.2931 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 11 9 1 0 11 4 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 2 0 17 3 1 0 18 1 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 12 1 0 32 14 1 0 33 15 1 0 34 19 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 23 1 0 M END > (2158) NE8_5I07_A_405 > (2158) -631648.8267470172 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.7568 -1.1193 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -1.5221 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -1.8126 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -3.2049 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -4.0862 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 0.3375 -0.6866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1791 0.5307 -1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.2677 0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3168 2.4634 0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.6529 0.8556 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0414 2.8829 1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.5886 -0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8730 1.3525 -0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 2.2073 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 1.7419 -0.7541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 0.4923 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -0.5257 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.4173 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -1.6517 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -1.7709 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 -0.8973 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 0.2351 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -1.3889 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -3.3193 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -3.4755 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -3.7826 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -4.0001 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -5.1253 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 0.6072 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.7504 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 2.2598 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 0.8946 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 3.4502 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 2.5470 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 3.1764 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 -1.1733 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 0.4312 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 -2.7048 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 1 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 16 1 0 22 13 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 5 1 0 6 29 1 6 8 30 1 1 31 9 1 0 10 32 1 1 33 11 1 0 12 34 1 6 35 14 1 0 36 18 1 0 37 18 1 0 38 20 1 0 M END > (2159) NEC_6B99_A_301 > (2159) -688447.1331107939 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -2.7578 -1.1174 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -1.5187 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -1.8121 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -3.2042 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 -4.0870 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 0.3389 0.6859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1790 0.5306 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 1.2696 -0.5354 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3149 2.4656 -0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.6541 -0.8549 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0383 2.8844 -1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 1.5884 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8740 1.3514 0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 2.2063 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 1.7406 0.7532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.4908 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.5275 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.4187 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 -1.6538 -0.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 -1.7729 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -0.8989 -0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 0.2338 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -1.3894 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 -3.3191 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -3.4730 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -4.0001 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -5.1260 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -3.7854 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 0.6091 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 0.7528 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 2.2622 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.8959 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 3.4517 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 2.5467 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 3.1757 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -1.1763 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.4285 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -2.7071 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 1 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 16 1 0 22 13 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 5 1 0 6 29 1 1 8 30 1 6 31 9 1 0 10 32 1 6 33 11 1 0 12 34 1 1 35 14 1 0 36 18 1 0 37 18 1 0 38 20 1 0 M END > (2160) NEC_6D28_A_401 > (2160) -688452.0497694177 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 -0.6184 -0.7232 0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.4777 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -1.7599 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -0.1529 0.0501 S 0 0 0 0 0 6 0 0 0 0 0 0 3.5923 -0.3290 0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 0.8168 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 0.2070 1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 2.0190 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 1.0393 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 0.0967 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.9615 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 1.6407 1.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -0.7699 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -1.7601 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 0.6434 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -1.3401 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -0.8629 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -2.4142 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -2.2154 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -2.3402 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.6044 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 0.4519 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 1.5829 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.3296 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 1.6725 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 2.1714 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -1.3109 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -0.1306 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -1.3535 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 2 0 7 4 1 0 9 8 1 0 10 9 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 7 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 8 1 0 22 9 1 0 23 9 1 0 24 11 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 13 1 0 29 14 1 0 M END > (2161) NES_3WYC_B_1002 > (2161) -716936.5739528406 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 2.9995 -1.1238 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -1.3502 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.1094 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -0.1870 -0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 0.9327 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 2.1598 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 2.2581 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.1259 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 1.2152 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 0.1212 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 0.1905 0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 0.8648 -0.5886 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2653 2.0504 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -0.3427 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9863 -0.3290 1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -1.7301 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -2.3814 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.4708 -0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -1.9479 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 3.0806 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 1.0932 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -0.6294 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 0.7920 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 2.0033 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -0.1658 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -1.1259 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -1.6218 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -2.3668 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -2.0402 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 5 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 2 2 0 19 1 1 0 20 6 1 0 21 11 1 0 22 11 1 0 12 23 1 6 24 13 1 0 14 25 1 1 26 15 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2162) NEU_2NM2_A_122 > (2162) -580375.0992870631 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.9993 1.1237 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 1.3501 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 0.1093 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 0.1869 -0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -0.9328 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -2.1598 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -2.2582 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -1.1260 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -1.2153 0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -0.1213 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.1906 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -0.8644 -0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2658 -2.0502 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 0.3428 0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9840 0.3287 1.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 1.7304 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 2.3817 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 2.4706 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 1.9478 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -3.0806 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 -1.0934 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.6296 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.7905 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -2.0043 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 0.1659 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 1.1257 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 1.6224 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 2.3670 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 2.0407 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 5 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 2 2 0 19 1 1 0 20 6 1 0 21 11 1 0 22 11 1 0 12 23 1 6 24 13 1 0 14 25 1 1 26 15 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2163) NEU_5F3M_A_201 > (2163) -580387.932257736 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 5.0668 -0.3538 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -0.5168 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -1.6898 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 0.5950 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 0.4537 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.4616 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 1.2577 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 2.1881 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 1.4592 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 0.0145 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 0.1336 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -1.0377 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -2.1070 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -0.8812 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.6976 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -2.5460 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 1.5136 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 2.4971 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 3.2532 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 1.8264 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 1 0 11 9 2 0 12 11 1 0 13 12 2 0 14 12 1 0 15 3 1 0 16 3 1 0 17 4 1 0 18 6 1 0 19 8 1 0 20 9 1 0 M CHG 2 12 1 14 -1 M END > (2164) NFZ_1YKI_C_3219 > (2164) -472224.8884750245 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.4969 0.1175 -1.4072 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0549 -1.1186 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0927 -1.8832 0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8325 -0.9410 1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0949 0.4251 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5478 0.8846 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 0.6924 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 1.6522 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -0.5418 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 1.1759 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -2.4494 -0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -0.7860 2.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 0.3765 -1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 2.1709 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 0.0420 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.8019 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -2.7183 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.4059 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 1.1836 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.1568 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 0.9254 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 1.1254 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 2.4204 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 2.1408 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -1.7341 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -0.6925 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 2.1830 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 6 2 16 1 6 3 17 1 1 4 18 1 1 5 19 1 1 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2165) NGO_2WZH_A_1589 > (2165) -466888.904075125 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.4967 -0.1176 1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0549 1.1185 0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0924 1.8831 -0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8318 0.9409 -1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0948 -0.4251 -0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5478 -0.8841 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -0.6925 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -1.6525 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 0.5418 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -1.1761 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 2.4494 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 0.7856 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.3764 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -2.1701 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -0.0422 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 1.8018 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.7182 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 1.4058 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 -1.1838 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.1558 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.9253 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -2.4199 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 -2.1421 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -1.1256 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 1.7340 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 0.6921 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.1820 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 1 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2166) NGO_4C7G_A_1495 > (2166) -466891.02534543804 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.6803 0.6864 1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7820 1.4090 -0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6420 1.7281 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4234 0.4109 -0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1120 -0.5467 0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3613 -1.3107 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -0.3902 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 -1.3455 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.5886 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -0.6318 1.1844 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 2.6199 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -0.2000 -2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 0.1694 1.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -2.2116 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 1.3319 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 2.3500 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 2.2312 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 0.6599 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -1.2904 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -1.9003 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -0.5909 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -1.0396 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -2.3458 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9214 -1.3794 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 2.1803 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.1673 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -1.7612 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 1 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2167) NGT_1HP5_A_511 > (2167) -669557.6119659065 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.6806 0.6863 1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7820 1.4089 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6421 1.7282 -0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4241 0.4112 -0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1118 -0.5467 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3604 -1.3117 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -0.3901 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 -1.3453 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 0.5887 -1.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -0.6319 1.1839 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.6204 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -0.1996 -2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 0.1694 1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 -2.2121 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 1.3318 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 2.3500 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 2.2311 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.6606 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 -1.2898 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 -1.9019 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -0.5925 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -1.0371 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -2.3449 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -1.3823 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 2.1813 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -0.1676 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 -1.7611 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 1 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2168) NGT_1NP0_A_557 > (2168) -669555.9588623969 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.6806 0.6864 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7820 1.4089 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6422 1.7282 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4241 0.4112 0.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1118 -0.5467 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3605 -1.3116 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -0.3901 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -1.3453 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 0.5887 1.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -0.6318 -1.1840 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 2.6204 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 -0.1997 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.1695 -1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -2.2122 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 1.3319 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 2.3500 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 2.2310 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.6605 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -1.2898 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -1.9016 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -0.5924 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -1.0378 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -2.3451 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -1.3816 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 2.1813 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -0.1676 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -1.7613 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 6 2 16 1 6 3 17 1 1 4 18 1 1 5 19 1 1 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2169) NGT_2CHN_B_1717 > (2169) -669563.0879120603 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.6804 -0.6865 1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7820 -1.4090 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6421 -1.7282 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4237 -0.4110 -0.7942 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1119 0.5466 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3609 1.3111 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 0.3902 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 1.3457 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.5885 -1.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 0.6316 1.1843 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -2.6202 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.2000 -2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -0.1696 1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 2.2122 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -1.3321 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -2.3500 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -2.2312 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -0.6602 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 1.2901 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 1.9006 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 0.5916 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 2.3462 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 1.3788 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 1.0404 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 -2.1807 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 0.1673 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 1.7618 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 1 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2170) NGT_2EPN_B_2650 > (2170) -669556.6825232055 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.6803 -0.6864 1.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7821 -1.4090 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6420 -1.7281 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4234 -0.4109 -0.7944 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1120 0.5467 0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3612 1.3107 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.3902 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 1.3455 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -0.5886 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 0.6318 1.1844 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -2.6200 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 0.2000 -2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -0.1695 1.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 2.2117 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -1.3319 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -2.3500 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -2.2312 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.6600 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 1.2903 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 1.9004 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 0.5910 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 1.3791 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 1.0398 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 2.3459 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -2.1804 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 0.1675 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 1.7613 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 1 2 16 1 1 3 17 1 6 4 18 1 6 5 19 1 6 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2171) NGT_3OZO_A_1 > (2171) -669563.3865525101 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.6804 -0.6866 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7820 -1.4090 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6420 -1.7280 0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4234 -0.4107 0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1119 0.5467 -0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3612 1.3106 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 0.3903 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 1.3457 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -0.5885 1.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 0.6315 -1.1844 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -2.6198 -0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 0.2003 2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -0.1696 -1.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 2.2114 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.3322 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -2.3500 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -2.2311 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -0.6598 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 1.2904 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.9003 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 0.5907 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 1.0403 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 2.3461 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 1.3793 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -2.1802 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.1677 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 1.7609 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 2 0 9 2 1 0 10 7 1 0 10 1 1 0 11 3 1 0 12 4 1 0 13 5 1 0 13 1 1 0 14 6 1 0 1 15 1 6 2 16 1 6 3 17 1 1 4 18 1 1 5 19 1 1 20 6 1 0 21 6 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 11 1 0 26 12 1 0 27 14 1 0 M END > (2172) NGT_3SUR_A_2000 > (2172) -669556.3507497483 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 2.4009 -1.4538 0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -0.8767 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0816 -1.3515 0.0658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5505 0.6538 -0.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0592 -2.7550 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -0.6832 -0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2528 -0.8978 -0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 0.8416 -0.9858 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5796 -0.0600 0.6079 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0532 0.2800 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 1.5047 0.4741 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 1.2178 -1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 1.2144 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.9747 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -2.3948 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -1.1606 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 -1.0718 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 0.9468 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 -3.0424 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.1308 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -0.6971 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 1.2778 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 -0.5397 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 0.8929 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 0.8356 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -0.6346 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 2.2978 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 0.7860 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.0356 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 3 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 8 1 0 12 8 1 0 12 4 1 0 13 4 1 0 14 13 1 0 15 1 1 0 2 16 1 6 3 17 1 1 4 18 1 1 19 5 1 0 6 20 1 6 21 7 1 0 8 22 1 6 9 23 1 1 24 10 1 0 25 10 1 0 26 10 1 0 27 13 1 0 28 13 1 0 29 14 1 0 M END > (2173) NGW_4AZ5_A_1615 > (2173) -670315.4203653568 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 0.7812 -4.8218 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -3.7042 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -3.1728 -0.3644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -2.0329 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -1.0510 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 0.1275 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.1618 1.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 1.0789 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 2.3589 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 2.8394 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 3.2291 1.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 2.4980 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 0.2899 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -1.8655 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -0.7252 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -0.5798 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 0.6956 0.8095 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -1.2764 -0.0039 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -1.0061 2.1178 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -2.9374 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -3.5727 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -2.8976 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -1.5862 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -0.8622 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -0.9501 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -1.6482 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 0.3799 -0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 1.3351 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 2.5743 -1.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 3.5477 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 3.3271 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 2.0048 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 1.0150 -1.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 1.6120 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 2.4697 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 2.0234 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 0.7295 -2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -0.0957 -2.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 0.3364 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -3.8078 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -1.1710 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 0.1473 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 2.0627 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 3.1129 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 3.7230 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 2.8893 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.1774 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -2.6127 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -4.5845 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -3.3968 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 -1.5022 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 -0.5757 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 0.0391 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -1.1571 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 0.7714 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 4.5424 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 4.1369 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 3.4639 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 2.6590 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 0.3311 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -0.3576 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 7 1 0 13 6 2 0 14 4 1 0 15 14 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 16 1 0 20 2 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 20 1 0 27 25 1 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 32 1 0 35 34 2 0 36 35 1 0 37 36 2 0 38 37 1 0 39 38 2 0 39 34 1 0 40 3 1 0 41 5 1 0 42 8 1 0 43 10 1 0 44 10 1 0 45 10 1 0 46 12 1 0 47 13 1 0 48 14 1 0 49 21 1 0 50 22 1 0 51 24 1 0 52 24 1 0 53 24 1 0 54 26 1 0 55 27 1 0 56 30 1 0 57 31 1 0 58 35 1 0 59 36 1 0 60 37 1 0 61 39 1 0 M END > (2174) NIL_3CS9_A_600 > (2174) -1154348.9043121813 $$$$ RDKit 3D 61 65 0 0 0 0 0 0 0 0999 V2000 0.7849 -4.8233 1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -3.7049 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -3.1747 0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -2.0339 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -1.0517 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 0.1279 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 1.1626 -1.7034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 1.0798 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 2.3598 -2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 2.8405 -2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 3.2299 -1.8667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 2.4988 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 0.2911 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -1.8660 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -0.7246 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 -0.5793 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 0.6962 -0.8141 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -1.0068 -2.1209 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 -1.2752 0.0009 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -2.9359 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -3.5697 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -2.8924 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 -1.5803 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -0.8538 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -0.9458 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -1.6460 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 0.3848 0.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 1.3380 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 2.5784 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 3.5500 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 3.3262 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 2.0030 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 1.0151 1.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 1.6071 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 2.4625 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 2.0137 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 0.7193 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 -0.1039 2.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 0.3307 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -3.8110 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -1.1728 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 0.1483 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.0646 -2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 3.7253 -2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 3.1122 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 2.8900 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 1.1795 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -2.6137 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -4.5822 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -3.3905 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 -0.5650 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 -1.4930 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 0.0463 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -1.1560 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.7785 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 4.5457 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 4.1346 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 3.4571 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 2.6476 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 0.3190 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 -0.3617 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 7 1 0 13 6 2 0 14 4 1 0 15 14 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 16 1 0 20 2 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 23 1 0 26 25 2 0 26 20 1 0 27 25 1 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 32 1 0 35 34 2 0 36 35 1 0 37 36 2 0 38 37 1 0 39 38 2 0 39 34 1 0 40 3 1 0 41 5 1 0 42 8 1 0 43 10 1 0 44 10 1 0 45 10 1 0 46 12 1 0 47 13 1 0 48 14 1 0 49 21 1 0 50 22 1 0 51 24 1 0 52 24 1 0 53 24 1 0 54 26 1 0 55 27 1 0 56 30 1 0 57 31 1 0 58 35 1 0 59 36 1 0 60 37 1 0 61 39 1 0 M END > (2175) NIL_3GP0_A_1 > (2175) -1154348.2604959582 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.2526 -0.3444 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -0.0970 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 0.2376 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -1.3961 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 1.1463 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 0.6882 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 1.2514 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 0.6496 -0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -0.9453 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -1.1703 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 2.0065 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.5828 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 2.1964 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 0.3666 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -0.0883 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.7479 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -2.1486 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 2 0 5 2 2 0 6 1 1 0 7 5 1 0 7 3 2 0 8 6 1 0 9 3 1 0 10 9 2 0 10 2 1 0 11 5 1 0 12 6 1 0 13 7 1 0 14 8 1 0 15 8 1 0 16 9 1 0 17 10 1 0 M END > (2176) NIZ_3WXO_A_802 > (2176) -296579.01515214634 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2526 -0.3442 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -0.0968 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 0.2374 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -1.3959 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -1.1702 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 0.6882 -0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -0.9455 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.6493 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 1.2513 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 1.1464 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -2.1485 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 1.5831 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -1.7481 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.0860 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 0.3625 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 2.1962 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 2.0067 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 2 0 5 2 2 0 6 1 1 0 7 5 1 0 7 3 2 0 8 6 1 0 9 3 1 0 10 9 2 0 10 2 1 0 11 5 1 0 12 6 1 0 13 7 1 0 14 8 1 0 15 8 1 0 16 9 1 0 17 10 1 0 M END > (2177) NIZ_5SXQ_B_808 > (2177) -296585.06639743265 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -1.2526 0.3442 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 0.0969 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -0.2374 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 1.3957 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 -1.1462 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.6881 -0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.2512 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -0.6495 -0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.9454 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 1.1702 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -2.0062 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -1.5826 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -2.1960 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -0.3652 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 0.0876 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 1.7479 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 2.1484 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 2 0 5 2 2 0 6 1 1 0 7 5 1 0 7 3 2 0 8 6 1 0 9 3 1 0 10 9 2 0 10 2 1 0 11 5 1 0 12 6 1 0 13 7 1 0 14 8 1 0 15 8 1 0 16 9 1 0 17 10 1 0 M END > (2178) NIZ_5SYI_B_806 > (2178) -296584.53438544925 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2526 0.3440 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.0968 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 -0.2372 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 1.3956 0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -1.1462 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -0.6883 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -1.2511 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -0.6492 -0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 0.9455 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 1.1702 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -2.0064 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -1.5831 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -2.1959 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -0.3638 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 0.0873 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 1.7481 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 2.1483 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 2 0 5 2 2 0 6 1 1 0 7 5 1 0 7 3 2 0 8 6 1 0 9 3 1 0 10 9 2 0 10 2 1 0 11 5 1 0 12 6 1 0 13 7 1 0 14 8 1 0 15 8 1 0 16 9 1 0 17 10 1 0 M END > (2179) NIZ_5SYJ_B_809 > (2179) -296585.19004952913 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -1.9428 -1.0149 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -0.4440 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -2.5913 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 3.0891 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -2.4109 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.3752 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.0922 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 0.0726 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 2.2285 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.3551 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 3.5646 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 2.6855 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 1.5547 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.8202 2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 1.3146 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -2.3810 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 1.0163 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -1.2320 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -3.1658 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 1.9876 -1.9328 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.0722 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -2.6429 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -3.2206 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -2.9882 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 1.6715 -0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -1.1282 -0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 0.6661 1.9202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 1.5721 1.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -0.4054 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 -3.2105 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 3.4540 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 3.6060 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 3.2900 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 4.0333 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 4.4316 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.8663 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 1.7116 3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 0.8775 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -0.0662 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 -0.7980 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 -4.2281 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -3.5923 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.8574 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -3.9955 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 1.1697 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 8 7 2 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 15 13 2 0 15 9 1 0 15 7 1 0 16 1 1 0 17 2 1 0 18 3 2 0 18 2 1 0 19 16 2 0 19 3 1 0 20 9 1 0 21 7 1 0 21 6 1 0 22 6 1 0 23 6 2 0 23 5 1 0 24 16 1 0 24 5 1 0 25 17 1 0 25 4 1 0 26 21 1 0 26 5 2 0 27 14 1 0 27 13 1 0 28 17 2 0 29 1 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 4 1 0 34 10 1 0 35 11 1 0 36 12 1 0 37 14 1 0 38 14 1 0 39 14 1 0 40 18 1 0 41 19 1 0 42 22 1 0 43 22 1 0 44 24 1 0 45 25 1 0 M END > (2180) NKY_6P14_A_804 > (2180) -847856.2839405729 $$$$ RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 3.3371 -0.7757 -1.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4829 -0.9527 -0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.3790 -0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0305 -1.4152 -1.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -2.0899 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -1.8846 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -2.8370 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.5377 0.8825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5918 -0.5655 1.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.9292 0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2600 1.0948 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 1.4711 -0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7274 2.1448 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 1.3052 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 0.5463 -1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 1.8037 -0.4651 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6283 3.1506 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 1.6920 0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3449 2.1893 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.2356 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5325 -0.2731 1.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7266 -1.7501 1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 1.1411 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8431 -2.6056 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -0.1718 0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -0.5011 -0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -1.3066 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 -0.1610 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.4044 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -0.6556 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -1.5874 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -2.7994 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -1.1054 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.9249 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.4586 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.5420 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 2.2585 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 2.9976 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.5163 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 0.8530 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.2804 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 3.6002 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 2.3327 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 1.4771 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 0.1890 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 0.3413 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -1.8312 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -2.0486 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 1.7507 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -2.7748 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -1.4404 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 3 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 12 1 0 15 1 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 21 1 0 23 16 1 0 23 11 1 0 24 22 1 0 25 23 1 0 25 21 1 0 26 20 1 0 1 27 1 6 28 2 1 0 3 29 1 1 30 4 1 0 31 6 1 0 32 6 1 0 33 6 1 0 8 34 1 1 35 9 1 0 10 36 1 1 12 37 1 6 38 13 1 0 39 13 1 0 40 14 1 0 16 41 1 6 42 17 1 0 18 43 1 1 44 19 1 0 20 45 1 1 21 46 1 1 47 22 1 0 48 22 1 0 23 49 1 1 50 24 1 0 51 26 1 0 M END > (2181) NLC_2VS3_A_402 > (2181) -898424.4447055645 $$$$ RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 -2.8391 -0.5249 1.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1154 0.2697 2.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.4806 0.7913 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6683 -1.6303 1.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -2.2683 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -2.2486 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -2.8222 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 -0.9217 -0.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9327 -1.2972 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 0.6169 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6055 1.0071 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 1.1899 -0.0163 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9746 1.6542 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 1.2287 -2.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 0.2046 0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.7437 0.6420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1709 2.9763 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.8952 -0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9455 2.3150 0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 0.5689 -0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2610 0.0932 -1.6283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5564 -1.2859 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.2097 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8295 -2.2776 -1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -0.0093 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -0.3418 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -1.1037 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 0.8188 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -2.4653 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -1.1308 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -1.3762 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -2.2098 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -3.1341 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -1.3564 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -1.1426 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 1.0176 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 2.0451 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 2.7447 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 1.3126 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 0.2611 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.0082 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 3.4252 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 2.6888 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 1.5212 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 0.7286 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.8305 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -1.1945 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.5674 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 1.9551 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -2.5600 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -1.2368 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 3 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 12 1 0 15 1 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 21 1 0 23 16 1 0 23 11 1 0 24 22 1 0 25 23 1 0 25 21 1 0 26 20 1 0 1 27 1 1 28 2 1 0 3 29 1 6 30 4 1 0 31 6 1 0 32 6 1 0 33 6 1 0 8 34 1 6 35 9 1 0 10 36 1 6 12 37 1 1 38 13 1 0 39 13 1 0 40 14 1 0 16 41 1 1 42 17 1 0 18 43 1 6 44 19 1 0 20 45 1 6 21 46 1 6 47 22 1 0 48 22 1 0 23 49 1 6 50 24 1 0 51 26 1 0 M END > (2182) NLC_2YY1_A_161 > (2182) -898429.0422503393 $$$$ RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 -2.8402 -0.5289 1.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1160 0.2628 2.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -1.4830 0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6702 -1.6353 1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -2.2722 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.2545 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -2.8237 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -0.9203 -0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9336 -1.2930 -1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 0.6181 -0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6048 1.0056 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 1.1905 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9733 1.6595 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 1.2365 -2.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 0.2035 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.7443 0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1698 2.9769 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.8966 -0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9451 2.3181 0.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 0.5702 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2627 0.0939 -1.6264 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5597 -1.2848 -2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 1.2091 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8320 -2.2766 -1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -0.0096 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -0.3402 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -1.1089 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 0.8129 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -2.4672 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.1380 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -1.3803 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 -2.2201 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -3.1384 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -1.3543 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 -1.1396 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.0210 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 2.0435 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 2.7502 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 1.3193 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 0.2689 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 1.0094 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.4272 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 2.6896 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 1.5250 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 0.7299 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 0.8313 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -1.1926 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -1.5666 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 1.9544 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -2.5603 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -1.2353 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 3 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 12 1 0 15 1 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 21 1 0 23 16 1 0 23 11 1 0 24 22 1 0 25 23 1 0 25 21 1 0 26 20 1 0 1 27 1 1 28 2 1 0 3 29 1 6 30 4 1 0 31 6 1 0 32 6 1 0 33 6 1 0 8 34 1 6 35 9 1 0 10 36 1 6 12 37 1 1 38 13 1 0 39 13 1 0 40 14 1 0 16 41 1 1 42 17 1 0 18 43 1 6 44 19 1 0 20 45 1 6 21 46 1 6 47 22 1 0 48 22 1 0 23 49 1 6 50 24 1 0 51 26 1 0 M END > (2183) NLC_4Q26_B_201 > (2183) -898426.4412647084 $$$$ RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 1.4730 0.1867 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 1.1625 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 0.2992 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 0.2512 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 1.1637 0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -1.1372 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -1.2205 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 0.2778 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 0.5311 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -1.7470 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 1.1722 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 0.9250 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 2.1617 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -1.7961 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 -1.0077 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -1.3143 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -1.8677 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -0.0228 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.3669 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 1.3030 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.5375 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 1.5209 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -0.1966 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.6143 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -2.8233 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 1 1 0 8 1 1 0 9 1 1 0 10 7 1 0 10 6 1 0 11 2 1 0 12 2 1 0 13 2 1 0 14 6 1 0 15 6 1 0 16 7 1 0 17 7 1 0 18 8 1 0 19 8 1 0 20 8 1 0 21 9 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 10 1 0 M CHG 2 1 1 5 -1 M END > (2184) NM2_3O2G_A_391 > (2184) -301987.28624192666 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.0348 0.2216 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 -1.1088 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -0.0810 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 0.8652 -0.8738 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2484 1.1976 0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3938 2.2964 0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -0.0951 1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5158 -0.9237 1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.8737 -0.1128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3409 -1.0459 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -2.2136 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -2.0556 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -0.6969 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 0.1343 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.3422 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 1.4582 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 1.9399 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 1.2736 -0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 -0.0528 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 0.8472 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 0.1958 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -1.1632 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 0.4939 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -0.7467 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 1.7908 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 1.4615 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 2.0639 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 0.1662 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.4736 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -1.8683 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -3.1684 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.3019 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -1.3344 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 3.0178 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 3 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 13 1 0 19 10 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 3 1 0 4 25 1 6 5 26 1 1 27 6 1 0 7 28 1 1 29 8 1 0 9 30 1 6 31 11 1 0 32 15 1 0 33 15 1 0 34 17 1 0 M END > (2185) NOC_1LI4_A_434 > (2185) -582515.5356783792 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 2.9700 -1.5628 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -1.5362 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -0.1904 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 0.9374 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 0.8185 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.9989 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 2.1326 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 0.8327 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7747 -0.3126 -0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2089 -0.4907 0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0261 -1.6170 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -1.4633 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -0.3648 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3700 0.9309 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2986 2.0176 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 1.5613 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 0.1179 -0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4255 -0.7343 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 -2.1632 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 0.1614 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 0.1593 -3.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -0.0602 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -0.6344 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -2.5519 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -1.3899 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 -2.3243 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -1.6867 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 1.9078 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 2.9108 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 1.8583 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 2.3569 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 2.9598 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.6237 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -0.0391 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -0.8094 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -1.9483 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -2.3929 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -2.4175 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1925 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.1016 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 3.0000 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 2.0674 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 2.2112 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 1.5352 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -0.0636 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -0.5700 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -2.8988 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 -2.2755 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -2.3782 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 0.1817 -4.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -1.4447 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 19 18 1 0 17 20 1 6 21 20 3 0 22 3 2 0 23 17 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 4 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 8 33 1 1 9 34 1 6 10 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 12 1 0 14 40 1 6 41 15 1 0 42 15 1 0 43 16 1 0 44 16 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 19 1 0 50 21 1 0 51 23 1 0 M END > (2186) NOG_1LHV_A_301 > (2186) -607535.736110354 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3082 1.0913 -0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 0.0997 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -1.1820 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -1.9005 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.4589 0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -0.1430 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 0.1245 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 0.6594 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.9668 -0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 2.1851 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -2.2020 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -2.5070 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -0.7007 -0.9222 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4913 0.0000 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 1.0096 -0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7865 0.6607 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0187 1.7646 1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -0.0624 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0614 0.9262 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -2.9315 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -2.0904 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 3.1262 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -2.5187 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -2.7558 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -2.0679 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -0.5667 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 1.9933 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0277 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 2.1616 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -0.8271 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.5065 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 6 15 27 1 6 16 28 1 1 29 17 1 0 18 30 1 1 31 19 1 0 M END > (2187) NOS_1Z38_A_300 > (2187) -617529.6417172047 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3084 1.0928 -0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 0.1008 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -1.1804 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -1.8997 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -1.4591 0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -0.1437 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 0.1229 0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 0.6594 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.9666 -0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 2.1858 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -2.2015 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -2.5078 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.7004 -0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4903 0.0026 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 1.0114 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7873 0.6616 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0228 1.7655 1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -0.0647 0.4123 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0635 0.9209 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.9303 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -2.0911 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 3.1269 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -2.5155 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -2.7569 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -2.0676 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -0.5662 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 1.9954 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -0.0249 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 2.1600 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.8312 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 0.4984 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 6 15 27 1 6 16 28 1 1 29 17 1 0 18 30 1 1 31 19 1 0 M END > (2188) NOS_2FQW_A_400 > (2188) -617528.5151420351 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 0.3086 -1.0923 -0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -0.1003 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 1.1810 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 1.9001 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.4593 0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 0.1437 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -0.1232 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -0.6592 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -1.9664 -0.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -2.1854 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 2.2017 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 2.5078 0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 0.7004 -0.9226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4906 -0.0012 -1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -1.0109 -0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7865 -0.6623 0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0211 -1.7670 1.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 0.0637 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0630 -0.9221 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 2.9310 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 2.0912 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -3.1265 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 2.5167 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 2.7562 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 2.0677 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 0.5657 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -1.9945 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 0.0241 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -2.1615 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 0.8297 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -0.4998 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 6 15 27 1 6 16 28 1 1 29 17 1 0 18 30 1 1 31 19 1 0 M END > (2189) NOS_3B1Q_A_401 > (2189) -617526.9866788579 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3086 -1.0914 0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -0.0996 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 1.1819 -0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 1.9008 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 1.4595 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 0.1434 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -0.1241 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.6591 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -1.9664 0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -2.1850 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.2022 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 2.5074 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 0.7007 0.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4910 0.0009 1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -1.0099 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7858 -0.6628 -0.8760 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0188 -1.7681 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 0.0624 -0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0622 -0.9244 -0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 2.9318 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 2.0911 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -3.1261 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 2.5192 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.7555 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 2.0678 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 0.5660 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -1.9932 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 0.0239 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -2.1636 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 0.8273 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -0.5029 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 1 15 27 1 1 16 28 1 6 29 17 1 0 18 30 1 6 31 19 1 0 M END > (2190) NOS_3FAZ_C_301 > (2190) -617528.7251029976 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3085 1.0925 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 0.1005 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -1.1806 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -1.8998 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -1.4592 0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -0.1440 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 0.1225 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 0.6591 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.9661 -0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 2.1853 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -2.2008 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -2.5080 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.6994 -0.9233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4913 0.0030 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 1.0114 -0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7861 0.6611 0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0201 1.7647 1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -0.0641 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0626 0.9223 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -2.9305 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -2.0912 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 3.1264 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -2.5146 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -2.7558 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -2.0678 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -0.5645 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 1.9956 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -0.0261 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 2.1599 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -0.8306 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 0.5005 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 6 15 27 1 6 16 28 1 1 29 17 1 0 18 30 1 1 31 19 1 0 M END > (2191) NOS_3UAZ_A_236 > (2191) -617530.1282224572 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3080 1.0912 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 0.0996 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -1.1824 0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.9009 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 -1.4588 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -0.1424 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.1256 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 0.6598 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 1.9674 -0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 2.1855 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -2.2031 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 -2.5064 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -0.7021 -0.9218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4909 -0.0010 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 1.0092 -0.4820 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7874 0.6614 0.8761 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0207 1.7662 1.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -0.0627 0.4123 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0621 0.9254 0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -2.9322 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -2.0903 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 3.1266 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -2.5205 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -2.7573 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -2.0676 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.5694 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 1.9926 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -0.0261 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.1629 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 -0.8267 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 0.5049 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 6 15 27 1 6 16 28 1 1 29 17 1 0 18 30 1 1 31 19 1 0 M END > (2192) NOS_4F0S_A_501 > (2192) -617531.6953880588 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 0.3081 -1.0914 -0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -0.0997 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 1.1825 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 1.9013 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 1.4592 0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 0.1423 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 -0.1258 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.6600 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -1.9679 -0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -2.1859 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.2041 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 2.5063 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.7032 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4900 0.0028 -1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -1.0090 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7878 -0.6631 0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0220 -1.7691 1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 0.0626 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0628 -0.9242 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 2.9329 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 2.0909 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -3.1272 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 2.5224 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 2.7582 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 2.0673 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 0.5711 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -1.9917 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 0.0230 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -2.1648 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 0.8262 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 -0.5026 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 6 15 27 1 6 16 28 1 1 29 17 1 0 18 30 1 1 31 19 1 0 M END > (2193) NOS_6FLO_B_503 > (2193) -617531.5411924609 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3080 -1.0910 0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.0995 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 1.1826 -0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 1.9011 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 1.4590 -0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 0.1424 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -0.1258 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 -0.6597 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -1.9673 0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -2.1853 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 2.2031 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 2.5063 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 0.7020 0.9215 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4913 0.0012 1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -1.0091 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7871 -0.6614 -0.8761 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0197 -1.7661 -1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 0.0623 -0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0617 -0.9260 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 2.9325 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 2.0904 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -3.1264 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 2.5207 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 2.7571 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 2.0677 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 0.5693 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -1.9924 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 0.0263 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -2.1634 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 0.8262 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -0.5058 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 1 15 27 1 1 16 28 1 6 29 17 1 0 18 30 1 6 31 19 1 0 M END > (2194) NOS_6H4G_A_502 > (2194) -617527.2455876293 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.3080 -1.0916 0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -0.1000 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 1.1823 -0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 1.9009 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 1.4588 -0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.1420 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -0.1260 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -0.6604 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.9683 0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -2.1862 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 2.2045 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 2.5062 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 0.7038 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4892 0.0025 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -1.0091 0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7891 -0.6629 -0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0247 -1.7690 -1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 0.0634 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0637 -0.9229 -0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 2.9325 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 2.0905 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -3.1274 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 2.5224 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 2.7592 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 2.0671 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 0.5723 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -1.9919 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 0.0228 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 -2.1635 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 0.8272 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 -0.5010 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 2 2 0 9 8 1 0 10 9 2 0 10 1 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 18 13 1 0 19 18 1 0 20 4 1 0 21 5 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 1 15 27 1 1 16 28 1 6 29 17 1 0 18 30 1 6 31 19 1 0 M END > (2195) NOS_6HYI_B_602 > (2195) -617528.4470923565 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 3.2223 0.3396 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 0.2576 0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1337 -0.9221 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -1.7807 0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 1.5345 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 1.5636 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 2.1470 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 1.2146 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -1.0548 -1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 0.0675 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 -0.9858 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.0394 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -0.4753 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 0.3668 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -2.4599 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 0.1395 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 1.5785 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 2.3916 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 2.1558 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 0.5541 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 3.0893 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 2.3531 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 0.8963 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 1.7427 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 3 2 0 10 8 1 0 11 10 2 0 12 11 2 0 13 1 1 0 14 1 1 0 15 4 1 0 2 16 1 1 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 M CHG 2 11 1 12 -1 M END > (2196) NOT_3H9B_A_602 > (2196) -380071.24108635855 $$$$ RDKit 3D 50 51 0 0 0 0 0 0 0 0999 V2000 -2.8340 3.6167 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 3.4547 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 2.6626 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 1.2184 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 0.3789 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 0.9390 -0.6185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -0.3827 -0.5024 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3241 -0.9693 0.9331 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4986 -1.7282 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -1.8740 1.3319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2113 -1.2054 2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.4907 0.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2431 -3.5925 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -3.2660 -1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -1.4482 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -0.3520 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 0.7403 -1.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 0.7965 -1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 0.5888 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 0.3829 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 0.6788 -1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 0.5634 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 0.7122 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 0.6057 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 0.3501 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 0.2021 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 0.3064 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 2.6548 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 4.1014 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 4.2313 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 4.4419 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 2.9470 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 3.1126 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 2.6812 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 1.6444 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -1.0741 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.1304 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -1.1362 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -2.6790 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -0.6059 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -2.9527 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -4.4691 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -3.8515 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 -3.0358 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.8652 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 0.9118 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 0.7229 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 0.2672 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.0028 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 0.1920 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 12 1 0 16 15 1 0 16 7 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 22 1 0 27 26 2 0 28 1 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 6 1 0 7 36 1 6 8 37 1 1 38 9 1 0 10 39 1 1 40 11 1 0 12 41 1 1 42 13 1 0 43 13 1 0 44 14 1 0 45 21 1 0 46 23 1 0 47 24 1 0 48 25 1 0 49 26 1 0 50 27 1 0 M END > (2197) NP6_2WCA_A_900 > (2197) -849266.9069601182 $$$$ RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6543 -0.0003 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 1.2086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 1.2063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -1.2118 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -1.2113 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 0.0015 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 1.0772 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -1.0719 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 2.1321 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.1409 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -2.1319 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -2.1335 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 0.8371 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 1 1 0 9 8 2 0 10 8 1 0 11 2 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 M CHG 2 8 1 10 -1 M END > (2198) NPO_1LS6_A_3001 > (2198) -321491.6358055548 $$$$ RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6543 -0.0004 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 1.2086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.2063 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.0019 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 -1.2118 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -1.2113 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -0.0520 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 0.0015 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 -1.0718 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 1.0772 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 2.1320 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 2.1409 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -2.1318 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -2.1335 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 0.8370 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 1 1 0 9 8 2 0 10 8 1 0 11 2 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 M CHG 2 8 1 10 -1 M END > (2199) NPO_2ZVP_X_1201 > (2199) -321491.5675227822 $$$$ RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6543 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 1.2086 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.2063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.0019 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 -1.2117 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -1.2113 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 0.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 -1.0718 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 1.0772 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 2.1320 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 2.1410 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -2.1318 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -2.1336 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 0.8370 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 1 1 0 9 8 2 0 10 8 1 0 11 2 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 M CHG 2 8 1 10 -1 M END > (2200) NPO_5CHQ_B_204 > (2200) -321491.49688877986 $$$$ RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6543 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 1.2086 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 1.2063 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -1.2117 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -1.2113 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 0.0015 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -1.0718 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 1.0772 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 2.1320 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.1410 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -2.1318 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -2.1336 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 0.8370 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 1 1 0 9 8 2 0 10 8 1 0 11 2 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 M CHG 2 8 1 10 -1 M END > (2201) NPO_5XH2_A_305 > (2201) -321491.58984595304 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7075 0.4340 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 0.3480 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -1.9075 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -0.7885 -1.3545 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1799 -1.1381 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -1.9923 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -1.9551 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -1.0556 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -0.6528 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 0.2978 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 0.8328 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -0.5180 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.4852 -0.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1123 1.5900 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 1.8850 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 2.8540 0.5798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 1.2429 1.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.4257 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 0.8519 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 -1.6621 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 -2.8353 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -2.0475 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.5384 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -2.6259 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -2.4787 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -1.0709 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 0.6362 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 1.5705 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 0.7240 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 2.9925 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 3.1658 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 1 2 0 12 8 2 0 12 5 1 0 12 1 1 0 13 4 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 2 0 17 2 1 0 18 2 2 0 19 1 1 0 20 3 1 0 21 3 1 0 22 3 1 0 4 23 1 6 24 6 1 0 25 7 1 0 26 9 1 0 27 10 1 0 28 11 1 0 13 29 1 6 30 16 1 0 31 16 1 0 M END > (2202) NQ7_6P29_B_201 > (2202) -513630.5957049822 $$$$ RDKit 3D 50 50 0 0 0 0 0 0 0 0999 V2000 1.1650 -2.5185 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 -1.0193 2.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.1600 0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -1.3621 0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 2.2092 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 0.7381 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 1.4285 -1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -1.5246 -2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 2.5498 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.8911 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 2.0148 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -2.4766 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -0.3036 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 -1.7311 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -0.1499 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 0.3653 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -1.0665 0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1204 -0.7715 -0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2197 1.0404 -2.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2864 -0.4821 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5358 0.6090 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9902 -0.3143 -1.8514 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1646 0.3582 0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0574 0.7582 -1.2444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3521 -0.9099 -0.3512 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 1.5775 1.1446 S 0 0 0 0 0 6 0 0 0 0 0 0 0.7735 -2.0349 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.3590 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.3590 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -0.8666 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 2.4752 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 1.3139 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 1.9738 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -1.9633 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -3.1142 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 -2.8839 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 0.4637 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -1.0271 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -2.1134 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -2.5662 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -0.9537 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 0.1759 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -0.3782 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -0.6117 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 1.1998 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 -1.1551 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 1.0591 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 0.0583 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 1.2498 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 1.6987 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 13 2 1 0 17 12 1 0 17 3 1 0 18 14 1 0 18 4 1 0 19 15 1 0 19 5 1 0 20 17 1 0 20 6 1 0 21 18 1 0 21 7 1 0 22 20 1 0 22 8 1 0 23 21 1 0 23 13 1 0 24 22 1 0 24 19 1 0 24 16 1 0 25 23 1 0 25 15 1 6 25 14 1 0 26 16 1 0 26 11 1 0 26 10 2 0 26 9 2 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 41 15 1 0 42 15 1 0 17 43 1 1 18 44 1 6 19 45 1 6 20 46 1 6 21 47 1 1 22 48 1 6 23 49 1 1 24 50 1 1 M CHG 2 11 -1 25 1 M END > (2203) NR4_3L4Y_A_1001 > (2203) -1362827.3405814022 $$$$ RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 0.7393 0.5467 -1.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 0.8573 -0.9636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6130 1.9763 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 1.5597 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 0.8929 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.4807 1.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -1.2006 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.8119 0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -2.5052 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -0.5703 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 -0.6844 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -1.4856 -0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 0.3365 -0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 1.0784 -0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.6024 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 0.9069 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.6356 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 0.8140 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.1420 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 2.6069 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 2.5909 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 2.4633 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 0.8992 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 1.4531 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 0.9049 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -0.9808 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -3.0147 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -2.7743 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 2 1 0 11 10 2 0 12 10 1 0 13 8 1 0 14 13 2 0 15 13 1 0 16 1 1 0 17 1 1 0 18 1 1 0 2 19 1 6 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 9 1 0 28 9 1 0 M CHG 4 1 1 12 -1 13 1 15 -1 M END > (2204) NRG_1ED5_A_1705 > (2204) -509256.49812226614 $$$$ RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 3.3090 1.4250 0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 0.6497 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5108 -0.8228 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -1.8227 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -1.7758 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -2.0738 -0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -1.2927 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -0.2160 -0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -1.6327 1.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 1.1607 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 1.0679 1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 1.7315 -1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 0.7119 -0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 1.7967 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 0.4904 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 1.3931 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 1.9643 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 2.3977 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.7734 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.9582 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -1.0068 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -2.8297 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.6398 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -2.5079 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.7899 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -2.8807 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.9930 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -2.3329 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 2 1 0 11 10 2 0 12 10 1 0 13 8 1 0 14 13 2 0 15 13 1 0 16 1 1 0 17 12 1 0 18 1 1 0 2 19 1 6 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 9 1 0 28 9 1 0 M CHG 2 13 1 15 -1 M END > (2205) NRG_1K2R_B_2775 > (2205) -509286.04214225826 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 4.6510 0.1923 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -0.2277 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -1.5019 -0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 0.6099 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.9304 0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 2.1230 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 1.0138 0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 0.0254 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -1.2528 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -1.9315 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.9064 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8934 0.5105 -0.8458 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3154 1.6084 -1.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -0.1663 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -1.2352 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7308 -2.3340 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -0.4604 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1634 0.3308 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 1.1588 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -0.4422 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 3.0640 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -2.9715 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 1.8946 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -0.0080 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 1.8349 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.2766 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -0.6208 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -1.6411 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -2.0259 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 -1.1428 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 -0.2511 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 4 2 0 9 8 1 0 10 9 2 0 10 3 1 0 11 7 1 0 12 11 1 0 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 15 1 0 17 12 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 6 1 0 22 10 1 0 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 14 1 0 15 28 1 1 29 16 1 0 17 30 1 6 31 18 1 0 M END > (2206) NRN_5AXB_A_502 > (2206) -557831.4318912261 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 5.5533 -1.5424 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 -1.0351 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 0.4687 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 0.5594 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -0.5970 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -0.0696 -0.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8736 -1.1727 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.9198 0.9652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 1.6707 0.6867 S 0 0 0 0 0 6 0 0 0 0 0 0 2.1851 2.3090 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 2.4568 1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 0.2657 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 0.4199 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.9883 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -2.0765 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.9328 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -3.0962 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -0.6645 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -0.3913 0.9613 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1341 0.9946 1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -1.3609 1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 -0.7915 -0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -1.2563 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -0.0915 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 0.8223 -1.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 1.8827 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 1.3583 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 0.2170 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -2.5832 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -1.4663 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -1.2941 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7147 -1.4580 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 0.9286 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7675 0.9552 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 1.5144 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 0.4141 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.1150 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 0.4667 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 -2.0802 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.5762 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.3886 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -3.0513 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 -3.1249 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -2.9754 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -4.0291 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -1.9263 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0849 -1.8059 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 0.4071 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9339 -0.4676 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 2.5163 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6519 1.4427 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6412 2.5075 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 1.9223 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 2.0276 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.2760 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 0.6011 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 2 0 11 9 2 0 12 9 1 0 13 12 1 0 14 12 2 0 14 7 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 18 13 2 0 19 18 1 0 20 19 2 0 21 19 2 0 22 19 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 27 1 0 28 22 1 0 29 1 1 0 30 1 1 0 31 2 1 0 32 2 1 0 33 3 1 0 34 3 1 0 35 4 1 0 36 4 1 0 37 5 1 0 6 38 1 6 39 7 1 0 40 8 1 0 41 13 1 0 42 15 1 0 43 17 1 0 44 17 1 0 45 17 1 0 46 23 1 0 47 23 1 0 48 24 1 0 49 24 1 0 50 26 1 0 51 26 1 0 52 26 1 0 53 27 1 0 54 27 1 0 55 28 1 0 56 28 1 0 M END > (2207) NS3_3H6U_A_265 > (2207) -1267575.3604879396 $$$$ RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 0.9620 3.2902 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 1.9999 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 1.0674 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -0.2210 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 -0.4900 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 0.4418 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 1.6925 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 2.8856 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 3.8150 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 1.5314 1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 0.6679 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -0.2454 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 0.1754 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -0.6672 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -1.9370 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -2.3613 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -1.5209 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.7636 0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -2.1967 -0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1345 -2.3297 0.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2879 -1.0426 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 0.0303 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -3.5343 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -3.8721 -1.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -2.6082 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 3.1652 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 3.3254 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 2.0746 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 -1.0192 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 4.8569 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 2.4884 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 0.0623 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 1.3040 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 1.1649 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -0.3299 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -2.5941 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 -3.3507 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 -1.8567 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.4727 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -1.4412 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -3.1766 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 -0.8395 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 -1.1812 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 0.3081 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -4.3255 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -3.4613 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -3.7462 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 -1.7503 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 4.1174 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 3.6197 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 2.3914 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 4.0923 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 2.3157 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 1.9812 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 1.1195 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 2 1 0 8 7 2 0 9 8 1 0 9 1 2 0 10 3 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 5 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 19 1 0 24 23 1 0 25 20 1 0 26 8 1 0 27 26 1 0 28 26 1 0 29 4 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 11 1 0 34 13 1 0 35 14 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 18 1 0 19 40 1 6 20 41 1 1 42 21 1 0 43 21 1 0 44 22 1 0 45 23 1 0 46 23 1 0 47 24 1 0 48 25 1 0 49 26 1 0 50 27 1 0 51 27 1 0 52 27 1 0 53 28 1 0 54 28 1 0 55 28 1 0 M END > (2208) NS9_3NS9_A_0 > (2208) -802404.3931493171 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.3717 -0.7839 -0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5965 -1.5331 0.3607 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 0.7385 -0.7194 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0941 0.8951 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.3715 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0558 2.7657 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 0.8965 0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1374 1.4229 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -0.6388 0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9334 -1.1655 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -1.1957 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -0.8704 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 0.0276 0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1052 -0.3267 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -1.1686 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 1.2351 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.7241 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 1.0632 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 3.0694 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 1.2858 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 0.9286 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -0.9855 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -0.7568 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -2.2833 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 -1.2481 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 0.4672 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 -0.9769 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -0.8446 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.5826 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 4 1 0 13 2 1 0 14 13 1 0 1 15 1 6 3 16 1 6 17 4 1 0 5 18 1 1 19 6 1 0 7 20 1 1 21 8 1 0 9 22 1 1 23 11 1 0 24 11 1 0 25 12 1 0 13 26 1 1 27 14 1 0 28 14 1 0 29 14 1 0 M END > (2209) NSG_5A6K_B_1627 > (2209) -670322.9322284112 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 5.4627 -0.3026 -0.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 0.3351 0.5819 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 1.3850 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 0.2460 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -0.9944 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 1.5595 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 1.3332 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -1.6338 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -0.2118 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -0.7814 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -0.0400 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 1.2450 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 0.1999 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.1293 0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 -1.0588 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 2.3766 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -1.9287 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 2.0501 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 2.2400 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 2.2660 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 1.1139 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -2.5938 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -1.8104 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 -0.4028 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -1.4089 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 2.1100 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 0.1669 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 0.3740 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 4 2 1 0 5 4 1 0 6 2 1 0 7 6 1 0 9 1 3 0 10 8 1 0 10 2 1 0 11 9 1 0 12 11 2 0 12 3 1 0 13 7 1 0 14 11 1 0 14 5 2 0 15 13 1 0 15 8 1 0 16 3 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 10 1 0 25 10 1 0 26 12 1 0 27 13 1 0 28 13 1 0 M END > (2210) NTG_5QQU_B_602 > (2210) -418484.21168294357 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.1725 -1.3201 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 -0.8681 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7103 0.5460 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5663 1.4492 -0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7875 0.9552 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9721 1.6160 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -0.4724 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -1.2185 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -2.4243 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -2.5380 -0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.7065 0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 1.1516 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 2.7626 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 1.3559 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -0.8236 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.4718 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 1.4140 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.2005 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 1.2831 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 2.6974 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -2.6253 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 0.5493 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 2.9851 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 0.3965 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 1 2 0 11 2 1 0 12 3 1 0 13 4 1 0 14 6 1 0 2 15 1 6 3 16 1 1 4 17 1 6 5 18 1 1 19 6 1 0 20 6 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (2211) NTZ_1V08_A_1502 > (2211) -473778.6057040372 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.1723 -1.3200 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -0.8684 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7104 0.5457 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5665 1.4488 0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7872 0.9553 -0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9718 1.6168 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.4723 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -1.2181 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -2.4240 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -2.5378 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -1.7070 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 1.1512 0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 2.7625 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 1.3561 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.8243 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.4714 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 1.4126 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 1.2005 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 1.2848 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 2.6982 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -2.6258 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 0.5498 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 2.9845 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 0.3966 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 1 2 0 11 2 1 0 12 3 1 0 13 4 1 0 14 6 1 0 2 15 1 1 3 16 1 6 4 17 1 1 5 18 1 6 19 6 1 0 20 6 1 0 21 11 1 0 22 12 1 0 23 13 1 0 24 14 1 0 M END > (2212) NTZ_2J7B_A_1446 > (2212) -473778.7149112551 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 3.2695 1.7570 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 2.5595 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 2.1767 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 0.3006 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -1.7543 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9735 0.6019 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -0.6249 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 0.4366 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -1.9990 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -2.5146 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -1.6030 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.5000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -0.2369 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 1.0880 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 1.3850 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -0.9647 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -1.2577 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -0.2044 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 2.1520 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 3.5564 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.6283 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 1.5527 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -0.2432 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.6739 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 -3.5789 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 1.8756 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 2.4159 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 -1.7477 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -2.2949 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 7 4 2 0 9 7 1 0 10 9 2 0 11 10 1 0 11 5 1 0 12 8 2 0 12 5 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 6 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 11 2 0 19 8 1 0 19 4 1 0 20 2 1 0 21 2 1 0 22 5 1 0 23 6 1 0 24 7 1 0 25 9 1 0 26 10 1 0 27 14 1 0 28 15 1 0 29 17 1 0 30 18 1 0 M END > (2213) NU3_4C35_A_1351 > (2213) -536819.4105202922 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -4.9746 -0.4439 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 0.6450 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 0.7666 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -0.2326 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -1.3009 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -1.3968 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -2.4223 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 -2.3454 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 1.8557 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 2.2941 -1.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 1.9734 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 1.6067 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 1.3520 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 1.4948 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 1.9341 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 2.1928 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 0.8118 1.0769 S 0 0 0 0 0 6 0 0 0 0 0 0 3.5494 1.2616 2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 0.8732 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -0.8176 1.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -1.4643 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -1.9627 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 -2.5884 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -2.7377 -2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -2.2140 -2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -1.5713 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 1.6286 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 -0.5569 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.1825 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 -3.0129 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -3.3337 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -2.1086 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -2.3909 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 1.4804 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 1.0389 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 2.0487 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 2.5314 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.9156 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -2.9773 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -3.2487 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -2.3135 -3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -1.1405 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 2.2903 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 1.4652 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 3 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 14 1 0 18 17 2 0 19 17 2 0 20 17 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 2 1 0 28 1 1 0 29 4 1 0 30 7 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 12 1 0 35 13 1 0 36 15 1 0 37 16 1 0 38 20 1 0 39 23 1 0 40 24 1 0 41 25 1 0 42 26 1 0 43 27 1 0 44 27 1 0 M END > (2214) NUD_4NUD_A_201 > (2214) -1000646.5075064512 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 2.0801 -2.7186 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.2167 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -2.5724 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -1.5974 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -1.9688 -0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -1.4906 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -0.8658 1.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 0.7560 1.1291 S 0 0 0 0 0 6 0 0 0 0 0 0 2.1407 1.3516 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 1.4736 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.6321 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 1.9182 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 2.0042 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 2.2031 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 0.8076 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 1.1869 2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 2.3486 -1.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.9284 -1.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.8389 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -0.1796 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 0.7415 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -1.2445 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 -0.3448 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -1.3180 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 1.7602 -0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2556 -0.4492 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -2.3564 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -2.3140 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -3.2107 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -2.3149 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -2.9451 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -1.1842 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -0.9610 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 1.0336 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 1.5218 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 2.0158 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 2.5460 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.1483 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 1.6006 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 2.4084 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 -0.5225 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -1.3359 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 0.4248 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -2.9468 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -2.3724 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -3.2928 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.0910 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 6 4 2 0 7 6 1 0 8 7 1 0 10 9 2 0 10 8 1 0 11 9 1 0 12 10 1 0 13 11 2 0 14 13 1 0 14 12 2 0 15 8 2 0 16 8 2 0 17 13 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 23 1 0 24 22 2 0 25 21 1 0 26 23 1 0 27 24 1 0 28 22 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 7 1 0 34 9 1 0 35 11 1 0 36 12 1 0 37 14 1 0 38 20 1 0 39 25 1 0 40 25 1 0 41 26 1 0 42 26 1 0 43 26 1 0 44 27 1 0 45 28 1 0 46 28 1 0 47 28 1 0 M END > (2215) NUE_4NUE_A_201 > (2215) -1025333.5646626052 $$$$ RDKit 3D 58 63 0 0 0 0 0 0 0 0999 V2000 -2.0711 -0.4669 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 1.2590 1.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0126 0.0294 2.4571 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1264 -1.2167 1.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0859 0.0722 3.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 0.5286 2.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -1.0807 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -0.8734 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -0.7160 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -0.5043 -3.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -0.5582 -3.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -0.7499 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -0.5710 -2.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -0.1526 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -1.0048 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -1.0854 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -1.1857 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -1.1811 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 1.5956 2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 1.9198 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 0.9731 0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3355 1.6638 -0.9387 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 3.3196 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 3.8251 0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 5.1370 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 5.4643 -0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 4.2998 -1.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -0.7296 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -2.0381 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 -2.5544 -0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -3.9581 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -4.2773 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -3.0836 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -2.8395 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -1.5073 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 1.9317 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -0.2481 3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -2.0519 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -0.8317 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 0.2395 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 -0.4224 -4.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -1.5264 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 0.7164 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 -0.9524 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 0.1226 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -0.3823 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 -2.1531 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 -1.0990 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -1.4070 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 3.0074 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 1.5190 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 1.5470 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 5.8438 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 4.2447 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 0.0729 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -4.3787 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 -4.3848 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -3.6468 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 6 5 2 0 6 3 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 9 2 0 13 12 1 0 14 13 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 15 2 0 18 7 1 0 19 6 1 0 20 19 1 0 20 2 1 0 21 2 1 0 21 1 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 23 1 0 27 26 1 0 28 1 2 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 32 1 0 33 29 2 0 34 33 1 0 35 34 2 0 35 4 1 0 35 1 1 0 2 36 1 1 3 37 1 1 4 38 1 1 39 8 1 0 40 11 1 0 41 11 1 0 42 11 1 0 43 14 1 0 44 14 1 0 45 14 1 0 46 17 1 0 47 17 1 0 48 17 1 0 49 18 1 0 50 20 1 0 51 20 1 0 21 52 1 1 53 25 1 0 54 27 1 0 55 28 1 0 56 31 1 0 57 31 1 0 58 34 1 0 M END > (2216) NV4_5JCB_B_505 > (2216) -1266659.2333827429 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 4.1979 2.1090 0.1310 S 0 0 0 0 0 6 0 0 0 0 0 0 5.1485 2.1295 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 3.1517 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 2.1156 -1.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 1.3211 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 0.5250 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 0.3385 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -0.8595 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 -1.8734 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -1.6765 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -0.4726 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -3.1121 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -3.0166 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.8081 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -1.7270 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -2.9243 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 -4.1097 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -4.1995 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -5.4559 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -5.5242 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -4.3602 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -0.3862 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -0.1447 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 1.1513 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 2.2472 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 1.9987 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.6913 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 3.0691 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 2.8333 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 3.4440 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 4.6551 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 1.4970 -0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7476 0.4748 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 3.0717 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 0.2874 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 1.3846 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9026 1.6379 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 1.1410 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -1.0175 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -2.4575 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 -0.2829 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -2.9004 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -6.3401 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -6.4842 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -4.4484 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 -0.9633 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 0.4699 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.3495 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 3.8123 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 2.2272 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 4.8269 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 5.4276 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 4.6901 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -0.2136 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7071 0.9790 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5382 -0.0907 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 4 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 20 19 2 0 21 20 1 0 21 12 2 0 22 15 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 28 26 1 0 29 28 1 0 30 25 1 0 31 30 1 0 32 24 1 0 33 32 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 5 1 0 38 7 1 0 39 8 1 0 40 10 1 0 41 11 1 0 42 16 1 0 43 19 1 0 44 20 1 0 45 21 1 0 46 23 1 0 47 27 1 0 48 29 1 0 49 29 1 0 50 29 1 0 51 31 1 0 52 31 1 0 53 31 1 0 54 33 1 0 55 33 1 0 56 33 1 0 M END > (2217) NVB_3LPB_A_1133 > (2217) -1172188.7837029828 $$$$ RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.3045 0.9984 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 2.4133 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 2.9087 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 3.1849 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 1.6548 -0.6427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 1.4532 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 0.2319 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -0.8281 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -2.1622 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.6610 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -0.6119 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.6425 0.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.0224 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -3.0524 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -1.1908 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 0.2030 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.8466 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -1.1402 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 0.2336 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.8758 -0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 2.8881 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 2.1787 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 3.7151 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 4.1851 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 2.6420 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 2.3159 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 0.0990 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -2.1838 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -2.3570 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -2.9641 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -2.3201 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -2.9135 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -1.6348 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 0.8605 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 2 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 5 1 0 10 1 1 0 11 10 2 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 16 1 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 2 1 0 22 3 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 6 1 0 27 7 1 0 28 9 1 0 29 9 1 0 30 9 1 0 31 12 1 0 32 17 1 0 33 18 1 0 34 19 1 0 M END > (2218) NVP_3QIP_A_561 > (2218) -548985.0156874814 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.0806 0.1585 -0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 1.4228 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.5508 -0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 0.5004 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -0.8064 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -1.0113 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.4247 -0.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 0.7835 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -0.2595 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -1.5743 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -1.8380 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0304 -0.0416 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -0.0250 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 0.7170 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 0.5333 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -0.4127 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -1.1654 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.9722 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 -0.6802 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 0.0669 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 -1.8794 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.1929 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.8122 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 -2.3685 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -2.8566 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 0.9041 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 1.4549 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 1.1335 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -1.8953 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -1.5558 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -0.2994 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 1.1359 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 -0.0894 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 2 2 0 8 4 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 9 1 0 13 1 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 16 1 0 20 19 1 0 21 6 1 0 22 6 1 0 23 8 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 14 1 0 28 15 1 0 29 17 1 0 30 18 1 0 31 20 1 0 32 20 1 0 33 20 1 0 M END > (2219) NVS_5HVT_B_202 > (2219) -587178.1017498669 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 -3.6552 -0.1575 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -0.5925 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -0.0446 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -0.5238 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 -2.9198 -0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -1.9329 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.6545 -0.6706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.4622 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.6943 -0.4536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -1.9978 0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -0.9357 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 0.3561 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 1.5171 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 2.2919 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 1.3696 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 0.9403 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -1.1448 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 1.5600 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 0.8247 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -0.5900 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -1.3672 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.1476 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -1.5284 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 2.4077 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 1.7302 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -2.9297 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 1.2105 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 3.2117 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.5569 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 2.1321 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 1.3671 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 2.2045 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 1.2579 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 0.6656 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 1.1616 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 6 5 2 0 7 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 1 0 12 11 1 0 12 8 2 0 13 12 1 0 14 13 1 0 16 15 1 0 16 3 2 0 17 11 2 0 18 14 1 0 19 15 2 0 19 1 1 0 20 1 1 0 21 2 1 0 22 4 1 0 23 4 1 0 24 9 1 0 25 9 1 0 26 10 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 18 1 0 33 18 1 0 34 18 1 0 35 19 1 0 M END > (2220) NWL_4B3U_C_400 > (2220) -549159.4565344247 $$$$ RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 2.6379 -4.7112 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -3.4402 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -4.8918 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -2.3239 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 0.1328 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 1.0466 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.5164 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -3.7812 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -2.5030 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 0.3462 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 2.1844 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 2.4151 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 1.7653 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -1.4036 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -3.7247 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 4.1401 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -1.4586 0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9573 -2.2739 0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9274 -0.6701 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.3319 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 0.1309 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 0.8844 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 2.3997 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 2.8215 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 -2.1948 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 2.2573 1.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.4271 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 2.3444 1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -0.8009 1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 3.2384 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 3.6170 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -5.5701 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -3.3167 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -5.8839 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -1.3334 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -0.7742 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 0.8720 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -3.9422 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -4.4394 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 4.2893 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 5.1082 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -0.7477 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -1.8705 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -0.1574 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -1.3661 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 -1.7410 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 -1.9292 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 0.1612 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 0.6002 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 0.5027 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 0.6738 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 2.8473 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 2.8004 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 3.9118 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 2.5242 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.5898 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 2.5877 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 2.4084 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 1.2396 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 6 5 2 0 8 3 2 0 9 8 1 0 9 4 2 0 10 7 2 0 10 5 1 0 11 6 1 0 12 11 2 0 12 7 1 0 13 7 1 0 15 8 1 0 17 9 1 0 18 17 1 0 18 15 1 0 19 17 1 0 19 10 1 0 20 14 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 18 1 0 25 14 1 0 26 24 1 0 27 13 2 0 28 13 1 0 29 14 2 0 30 16 1 0 30 11 1 0 31 16 1 0 31 12 1 0 32 1 1 0 33 2 1 0 34 3 1 0 35 4 1 0 36 5 1 0 37 6 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 17 42 1 6 18 43 1 1 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 21 1 0 49 21 1 0 50 22 1 0 51 22 1 0 52 23 1 0 53 23 1 0 54 24 1 0 55 24 1 0 56 25 1 0 57 26 1 0 58 28 1 0 59 26 1 0 M END > (2221) NZL_4CGJ_A_1216 > (2221) -889855.397359288 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 4.8679 -1.2546 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -0.2176 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 0.1616 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 -0.7246 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 0.7117 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.5122 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 1.3819 -0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.8988 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 1.3963 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -0.5322 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.3291 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.0684 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.5746 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 0.6311 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 1.1871 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 2.3805 0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 0.2573 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 0.5585 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 -0.5016 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5343 -1.5942 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -1.3563 -0.5769 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 -0.8510 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1929 -1.7045 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2647 -0.2713 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 2.2428 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 2.3383 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -1.2951 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -1.9943 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -1.1196 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 1.5158 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3147 -0.4582 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 -2.5335 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 6 1 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 2 0 14 13 1 0 14 9 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 21 17 1 0 22 4 1 0 23 4 1 0 24 4 1 0 25 7 1 0 26 9 1 0 27 10 1 0 28 12 1 0 29 13 1 0 30 18 1 0 31 19 1 0 32 20 1 0 M END > (2222) NZO_5CA1_B_504 > (2222) -833950.496116515 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 4.2292 -0.5670 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 0.1822 0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.2250 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -0.0579 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 0.7128 -0.5335 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -1.5547 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 1.2132 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -1.8370 -0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -1.0293 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 1.6863 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.9416 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 1.4116 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 0.2864 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -0.9668 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -0.3182 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.8012 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -0.1744 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 1.1809 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 1.8075 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -2.5021 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -2.2067 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 2.6467 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 2.3410 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -0.2153 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 0.7352 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -0.8877 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -1.7605 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 5 3 1 0 7 4 2 0 8 1 2 0 10 7 1 0 11 10 2 0 12 11 1 0 12 5 2 0 13 3 1 0 14 13 1 0 14 9 1 0 14 6 2 0 15 11 1 0 16 15 2 0 16 4 1 0 17 2 1 0 18 2 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 10 1 0 23 12 1 0 24 13 1 0 25 13 1 0 26 15 1 0 27 16 1 0 M CHG 2 8 1 9 -1 M END > (2223) O09_3A7X_A_5 > (2223) -488210.2134254472 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 -4.8200 -0.4941 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 0.2941 -0.3245 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 1.1041 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -0.0300 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.5900 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -1.4751 -1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 1.2527 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 -1.7623 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -1.0391 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 1.6865 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 0.8894 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 1.3294 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 0.1800 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -0.9724 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -0.6820 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 0.8576 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -0.3833 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -0.8269 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7996 -0.0299 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 1.2903 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 1.8888 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -2.4545 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 -2.0967 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 2.6578 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 2.2831 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -1.1600 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -1.4426 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -0.0626 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 1.3077 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 0.1178 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.6311 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -0.9942 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -1.7982 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 1 0 5 3 1 0 7 4 2 0 8 1 2 0 10 7 1 0 11 10 2 0 12 11 1 0 12 5 2 0 13 3 1 0 14 13 1 0 14 9 1 0 14 6 2 0 15 13 1 0 16 13 1 0 17 11 1 0 18 17 2 0 18 4 1 0 19 2 1 0 20 2 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 10 1 0 25 12 1 0 26 15 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 33 18 1 0 M CHG 2 8 1 9 -1 M END > (2224) O15_3A80_A_2 > (2224) -537576.865907448 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 4.2045 1.0193 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -0.5303 0.0899 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.2401 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -2.7087 -0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -1.2670 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -0.8271 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -3.3958 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.1204 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -4.3474 -0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 1.1964 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 2.1024 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 3.3049 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 3.4796 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 2.4490 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -1.0880 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -2.2565 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -2.0432 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -3.0740 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.4310 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 0.6072 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.9463 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 2.4594 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 3.0603 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 2.7172 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 1.2053 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -0.3778 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -2.2377 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -1.3965 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 0.2608 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -4.5375 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -5.0663 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 1.9630 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 4.1302 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 4.4369 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 2.5777 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 1.0248 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 0.5245 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7191 0.4973 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 2.9000 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 2.6900 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2603 4.1437 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 2.6653 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 3.1608 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 3.1327 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 0.7571 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 0.9651 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 5 3 1 0 10 8 2 0 10 1 1 0 11 1 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 8 1 0 15 5 2 0 16 15 1 0 16 7 1 0 17 16 2 0 17 2 1 0 18 17 1 0 18 9 1 0 18 4 2 0 19 6 1 0 19 4 1 0 19 2 2 0 20 6 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 3 1 0 27 5 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 14 1 0 36 20 1 0 37 21 1 0 38 21 1 0 39 22 1 0 40 22 1 0 41 23 1 0 42 23 1 0 43 24 1 0 44 24 1 0 45 25 1 0 46 25 1 0 M CHG 2 2 1 7 -1 M END > (2225) O1Z_3RAH_A_516 > (2225) -886844.082375125 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 -6.0594 -0.9961 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 -0.2540 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 0.6205 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 0.7422 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7115 1.1053 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4479 2.0939 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 -0.2286 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 0.0650 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 0.0415 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 -0.2729 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -0.5591 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.5481 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.2604 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -1.1482 0.1856 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -2.2911 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -2.9793 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 -2.6080 -0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -1.5294 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.7485 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.3439 1.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 0.6398 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -1.2548 0.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 0.0287 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 0.9928 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 0.9274 -0.4527 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 2.1967 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 2.6363 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 1.9427 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 1.2660 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1271 0.0150 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 1.2954 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6801 0.6341 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2349 2.3043 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8271 2.9481 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 0.2769 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 0.2523 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.7644 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -0.7811 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 -2.6024 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 -3.8858 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 1.4990 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -1.8299 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 -0.1391 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 0.4293 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0639 2.5366 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 3.4267 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 2.1382 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 4 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 19 14 1 0 20 19 2 0 21 20 1 0 21 13 2 0 22 18 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 24 2 0 29 3 1 0 30 4 1 0 31 5 1 0 32 5 1 0 33 6 1 0 34 6 1 0 35 8 1 0 36 9 1 0 37 11 1 0 38 12 1 0 39 15 1 0 40 16 1 0 41 21 1 0 42 22 1 0 43 23 1 0 44 23 1 0 45 26 1 0 46 27 1 0 47 28 1 0 M END > (2226) O23_3WZK_A_901 > (2226) -978736.4832371131 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -5.5104 -0.4799 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 0.6193 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 1.8940 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 0.1459 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 0.0536 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -0.3837 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.2136 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 -0.6509 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -0.7433 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 -1.1723 -1.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4234 -1.9968 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -1.5489 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -2.2895 1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 -0.1344 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 0.5018 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 1.8218 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 2.4434 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 1.8597 -0.9699 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 0.5962 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -0.0148 -1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1709 -1.3828 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 -0.1528 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 -0.7225 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 0.8511 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 1.7049 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8323 2.2629 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 2.6680 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 0.3268 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -0.4506 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.1547 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -0.9270 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -1.7504 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -2.9510 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -0.0479 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 2.3513 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 3.4709 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 0.5975 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 20 10 1 0 21 1 1 0 22 1 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 3 1 0 27 3 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 8 1 0 10 32 1 6 33 11 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 20 1 0 M END > (2227) O53_5AL2_A_2164 > (2227) -539692.5842379191 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 3.7718 2.9782 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 1.8239 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 0.8001 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6939 0.9390 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 0.1976 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 1.5023 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.3014 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.2639 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -0.9575 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -1.0671 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -2.3135 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -3.4720 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -3.4124 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -4.6586 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -2.1408 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.9690 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -0.8193 0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 0.1236 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 0.2348 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 1.3634 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 2.3451 -0.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 2.2487 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 3.3777 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 1.1543 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -0.1230 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 0.5508 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 2.0076 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 0.5969 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 0.3128 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0827 -0.8629 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 2.3127 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 1.1756 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -2.4052 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 -4.4284 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -5.5284 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -4.7892 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -4.6137 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -2.8205 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 -0.5373 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 1.4949 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 3.8282 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4156 4.1299 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 3.0155 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 1.0991 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 13 2 0 15 9 1 0 16 15 1 0 17 16 2 0 17 7 1 0 18 10 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 22 2 0 24 18 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 5 1 0 31 6 1 0 32 8 1 0 33 11 1 0 34 12 1 0 35 14 1 0 36 14 1 0 37 14 1 0 38 16 1 0 39 19 1 0 40 20 1 0 41 23 1 0 42 23 1 0 43 23 1 0 44 24 1 0 M END > (2228) O54_5MMN_A_301 > (2228) -647009.0539310446 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 2.1765 0.9130 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 0.3568 -0.7212 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 2.0864 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 -1.0577 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 0.4943 0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -0.1224 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 0.8175 1.3501 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 0.4794 -0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6319 -2.0006 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -1.4152 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -0.8536 0.7848 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -0.0187 0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -1.6559 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -0.6325 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 0.6639 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 1.8154 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -0.2080 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 2.8048 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -0.1665 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -0.8736 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -1.7700 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.3746 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 -1.0269 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9933 -0.0088 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 0.5701 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7368 1.2916 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -2.2037 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 0.7642 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 -2.6390 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 1.4700 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 2.4154 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 3.0511 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 3.7073 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -2.6797 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -1.9395 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4754 -0.8956 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7003 0.9881 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2616 0.0882 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7497 1.3078 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1834 2.1952 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 1 2 0 8 6 1 0 10 6 1 0 13 10 2 0 14 13 1 0 14 4 1 0 15 14 2 0 15 1 1 0 16 8 1 0 16 3 2 0 17 4 1 0 17 11 1 0 17 7 1 0 17 2 1 0 18 16 1 0 19 8 1 0 19 5 2 0 20 5 1 0 21 20 1 0 22 21 2 0 22 19 1 0 23 12 1 0 23 9 1 0 23 20 2 0 24 12 1 0 25 24 1 0 26 25 1 0 26 24 1 0 27 10 1 0 28 12 1 0 29 13 1 0 30 15 1 0 31 18 1 0 32 18 1 0 33 18 1 0 34 21 1 0 35 22 1 0 36 24 1 0 37 25 1 0 38 25 1 0 39 26 1 0 40 26 1 0 M CHG 2 5 1 9 -1 M END > (2229) O8A_3O8A_A_1001 > (2229) -1047689.5621753128 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 4.9877 2.5874 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.1430 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 3.0420 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.6152 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 1.2693 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 0.3476 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 0.7791 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -0.0549 1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7206 -1.4435 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -2.0127 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -3.0686 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -1.2156 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -1.3534 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.3324 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -2.5052 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -2.6605 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -1.6391 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -1.4954 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -0.4748 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 0.3218 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -0.3354 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 0.1751 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 1.4102 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0907 1.9057 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 1.1889 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5298 1.7398 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 -0.0456 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 -0.5570 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 2.0186 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 3.6465 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 2.4079 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 4.0944 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 3.3326 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 0.9232 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -0.6983 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -1.8919 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -1.7484 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -0.3641 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 0.5485 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -3.2666 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -3.5366 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9851 1.9585 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2887 2.8650 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2614 0.9452 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6637 2.4758 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7288 2.2265 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 -0.6123 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -1.5130 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 17 1 0 19 14 1 0 20 19 2 0 21 20 1 0 21 18 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 25 1 0 28 27 2 0 28 22 1 0 29 1 1 0 30 1 1 0 31 1 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 9 1 0 37 9 1 0 38 12 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 23 1 0 43 24 1 0 44 26 1 0 45 26 1 0 46 26 1 0 47 27 1 0 48 28 1 0 M END > (2230) O8B_3Q3S_A_217 > (2230) -765989.8804467526 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -3.7792 0.8576 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -0.4649 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -1.1705 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -1.0869 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 0.3484 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 1.3422 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -1.5072 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -1.3733 -1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -2.1017 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 1.0537 0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 1.4838 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 2.1087 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.0666 -1.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 1.4242 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 1.1027 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 1.2690 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 0.7949 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 0.2789 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.3564 1.4404 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -2.5934 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.1806 -0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -1.9854 -1.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 0.7259 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 1.6038 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.2876 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -1.1062 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -1.7969 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -1.3628 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 0.4598 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.5647 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 2.3307 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -2.9465 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -1.3170 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 1.7033 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.8286 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -0.1500 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 3 1 0 8 7 2 0 9 7 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 15 2 0 20 9 1 0 21 20 1 0 22 21 2 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 4 1 0 28 4 1 0 29 5 1 0 30 5 1 0 31 6 1 0 32 9 1 0 33 9 1 0 34 16 1 0 35 17 1 0 36 18 1 0 M CHG 3 19 2 20 -1 22 -1 M END > (2231) O8G_3O8G_A_217 > (2231) -866976.1417040671 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 -1.2656 2.7935 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 1.6735 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 0.8367 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -0.5023 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 -0.8213 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 -2.0721 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 0.1613 0.8279 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 1.2172 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 1.2178 -1.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 2.0528 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 1.5108 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.7717 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 0.2087 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 0.3808 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 1.1291 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 1.6917 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 -0.0987 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.1068 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -2.0949 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -3.0224 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -2.9713 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -1.9948 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -1.0714 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -2.3214 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -2.7926 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 2.1799 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 3.0525 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 2.0907 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 0.6321 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -0.3698 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.0646 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 1.2723 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 2.2719 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3181 -0.0035 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -0.4673 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -2.1342 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -3.7816 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -3.6882 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 -1.9477 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -0.3078 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 8 3 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 9 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 6 1 0 25 6 1 0 26 8 1 0 27 10 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 17 1 0 35 17 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 22 1 0 40 23 1 0 M END > (2232) OA2_2W6N_A_1446 > (2232) -634771.4720915428 $$$$ RDKit 3D 37 38 0 0 0 0 0 0 0 0999 V2000 3.8440 -1.1799 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -0.7188 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3216 0.6050 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 1.4614 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 1.0077 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -0.3204 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -0.8945 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -2.0985 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.0111 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.4052 -0.9907 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6314 0.7218 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 1.4734 -0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2280 2.2273 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 2.7851 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 0.6290 0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5221 1.0957 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 -0.8514 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7881 -1.6141 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -1.2129 0.1376 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4682 -2.5912 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -2.2097 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -1.3912 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 0.9690 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 2.4908 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 1.6914 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 0.9746 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -1.0476 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 2.1973 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.5457 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 3.0024 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 3.2987 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 0.7269 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 0.4485 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -1.0147 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -2.5185 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -0.9247 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -2.7766 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 12 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 19 10 1 0 20 19 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 9 1 0 10 27 1 6 12 28 1 6 29 13 1 0 30 13 1 0 31 14 1 0 15 32 1 1 33 16 1 0 17 34 1 6 35 18 1 0 19 36 1 1 37 20 1 0 M END > (2233) OAK_3G2N_A_998 > (2233) -635303.4620957893 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 4.3946 -3.3926 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -1.9158 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 -1.0685 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -1.6088 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.2661 -0.2764 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6325 0.7106 0.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8790 1.3511 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 1.8025 0.9671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5264 1.5003 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 2.0831 -0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8812 2.8330 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 2.2784 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.8738 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -0.2789 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -1.4151 -0.8961 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.4261 -1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -0.8321 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -0.3314 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -0.9349 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -0.4951 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 0.1744 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 0.5833 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 0.3339 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 -0.3328 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -0.7462 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -3.7911 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -3.9156 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -3.5516 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.3232 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.1315 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 0.1275 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 0.6399 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 2.7147 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.8239 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 2.7124 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 3.8643 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 2.8548 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 2.2472 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -1.4047 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.3693 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 1.1023 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5455 0.6563 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4790 -0.5327 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -1.2665 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 4 1 0 5 30 1 6 6 31 1 1 32 7 1 0 8 33 1 1 34 9 1 0 10 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 25 1 0 M END > (2234) OAN_2CBJ_A_1625 > (2234) -799896.5030044762 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -4.3925 3.3939 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 1.9172 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 1.0703 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 1.6097 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.2664 -0.2775 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6341 -0.7091 0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8803 -1.3501 0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.8005 0.9697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5284 -1.4958 1.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -2.0838 -0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8806 -2.8357 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -2.2804 -1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -0.8754 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 0.2778 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 1.4135 -0.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 1.4230 -1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.8301 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 0.3322 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 0.9300 -0.8193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 0.4928 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -0.1734 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -0.5793 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -0.3302 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 0.3330 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 0.7434 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 3.7903 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 3.9185 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 3.5534 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 2.3235 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -0.1313 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.1251 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -0.6391 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -2.7120 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.8202 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -2.7125 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -3.8658 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -2.8607 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -2.2471 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 1.3975 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -0.3681 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 -1.0957 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -0.6500 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 0.5327 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 1.2611 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 20 1 0 25 24 2 0 26 1 1 0 27 1 1 0 28 1 1 0 29 4 1 0 5 30 1 6 6 31 1 1 32 7 1 0 8 33 1 1 34 9 1 0 10 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 25 1 0 M END > (2235) OAN_3OZP_A_1 > (2235) -799884.7292144719 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -4.3953 3.3936 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 1.9169 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 1.0696 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 1.6097 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 0.2670 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6341 -0.7105 0.9245 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8809 -1.3503 0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 -1.8031 0.9673 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5287 -1.5016 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 -2.0834 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8834 -2.8323 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -2.2761 -1.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.8742 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 0.2789 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 1.4147 -0.8935 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 1.4253 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.8299 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 0.3277 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 0.9333 -0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 0.4943 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.1760 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -0.5836 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 -0.3323 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 0.3351 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 0.7472 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 3.5517 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 3.7953 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 3.9146 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 2.3238 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -0.1295 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 -0.1282 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -0.6387 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -2.7151 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.8260 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.7133 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 -3.8634 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.8546 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -2.2448 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 1.4043 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -0.3724 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 -1.1031 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -0.6535 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 0.5366 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.2681 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 20 1 0 25 24 2 0 26 1 1 0 27 1 1 0 28 1 1 0 29 4 1 0 5 30 1 6 6 31 1 1 32 7 1 0 8 33 1 1 34 9 1 0 10 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 25 1 0 M END > (2236) OAN_4AZ6_A_1614 > (2236) -799890.2103704533 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -4.3921 3.3954 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 1.9185 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 1.0720 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 1.6102 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.2669 -0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6350 -0.7096 0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8820 -1.3488 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -1.8024 0.9685 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5301 -1.5003 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.0844 -0.4230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8844 -2.8338 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1459 -2.2772 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -0.8759 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 0.2777 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 1.4132 -0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 1.4231 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 0.8289 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 0.3275 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 0.9326 -0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 0.4940 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 0.7451 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 0.3335 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -0.3316 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -0.5811 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -0.1739 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 3.9178 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 3.5550 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 3.7943 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 2.3237 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -0.1296 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -0.1266 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 -0.6369 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -2.7139 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 -0.8253 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -2.7145 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -3.8645 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -2.8574 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -2.2446 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 1.4026 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.2642 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 0.5335 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5490 -0.6525 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -1.0988 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.3689 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 4 1 0 5 30 1 6 6 31 1 1 32 7 1 0 8 33 1 1 34 9 1 0 10 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 25 1 0 M END > (2237) OAN_5A6B_D_1627 > (2237) -799899.6152609026 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 4.3944 -3.3936 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -1.9168 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -1.0696 0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -1.6095 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.2666 -0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6327 0.7099 0.9248 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8794 1.3499 0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.8022 0.9679 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5267 1.5001 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 2.0835 -0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8827 2.8335 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 2.2780 -1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 0.8746 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -0.2785 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -1.4143 -0.8967 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -1.4242 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -0.8301 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -0.3305 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 -0.9311 -0.8182 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 -0.4934 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 0.1724 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 0.5788 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 0.3306 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5650 -0.3322 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -0.7431 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -3.9164 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -3.5526 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 -3.7924 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -2.3236 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.1309 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 0.1267 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 0.6385 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 2.7140 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.8240 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 2.7129 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 3.8644 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 2.8562 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 2.2462 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -1.3996 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 0.3664 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 1.0948 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 0.6509 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4793 -0.5312 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -1.2605 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 14 5 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 20 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 4 1 0 5 30 1 6 6 31 1 1 32 7 1 0 8 33 1 1 34 9 1 0 10 35 1 1 36 11 1 0 37 11 1 0 38 12 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 25 1 0 M END > (2238) OAN_5MI5_A_801 > (2238) -799893.8734528925 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -3.1489 0.4907 -0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6147 0.5358 -0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0117 -0.7066 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7263 -1.0422 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -0.9285 0.9375 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7557 -1.7813 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.8215 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -1.3968 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -0.8690 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 0.5009 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 0.9905 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 0.1061 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -1.2535 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -1.7506 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 1.7892 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 0.8737 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 0.4590 0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -0.4139 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -2.5477 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 2.3597 -0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 2.1820 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 2.3158 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 1.3773 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 0.5480 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 -1.5719 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -0.3490 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -2.0516 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -1.1869 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 -2.1117 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -2.6656 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.1870 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -0.6549 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.1786 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 0.5055 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -1.9300 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -2.8086 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 0.8201 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 1.9085 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 0.2603 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 1.6146 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 2.8023 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 1 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 2 1 0 17 16 1 0 17 5 1 0 17 1 1 0 18 8 1 0 18 3 1 0 19 8 2 0 20 15 2 0 21 15 1 0 22 11 1 0 1 23 1 6 2 24 1 6 3 25 1 6 26 4 1 0 27 4 1 0 5 28 1 1 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 10 1 0 34 12 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 16 1 0 39 16 1 0 40 21 1 0 41 22 1 0 M END > (2239) OBE_1RIV_H_201 > (2239) -660635.847728969 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 0.7816 -1.7408 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.9155 0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 1.6308 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 0.5440 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -0.6431 0.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 1.4110 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 1.6550 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 0.7921 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.2787 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.1974 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -1.7917 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -0.7599 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -0.3437 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 0.6425 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 1.2117 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 0.6322 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 1.0853 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -0.5953 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -3.7230 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -2.8615 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 2.4078 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.7724 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -0.9284 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 -0.5309 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 -1.5299 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.7880 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 0.9709 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 1.9796 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 1.6102 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 4 1 0 5 1 2 0 6 3 1 0 8 6 1 0 10 8 2 0 11 1 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 8 1 0 16 7 1 0 16 4 2 0 17 9 1 0 17 7 2 0 18 16 1 0 18 11 2 0 18 9 1 0 19 2 1 0 20 2 1 0 21 6 1 0 22 6 1 0 23 9 1 0 24 10 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 17 1 0 M END > (2240) OBG_3KZZ_A_181 > (2240) -510469.3258497202 $$$$ RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 1.3480 -1.9450 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -0.7953 -0.8071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2899 -0.7237 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -0.0500 0.1510 S 0 0 0 0 0 6 0 0 0 0 0 0 1.5210 0.5455 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 0.4293 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 1.6118 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 1.4115 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -0.7579 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.0469 1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -1.9914 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.8444 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -0.9116 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -1.7133 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 -0.0560 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 1.2823 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 1.9357 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 2 0 8 4 1 0 9 4 2 0 10 4 2 0 11 1 1 0 12 1 1 0 2 13 1 6 14 3 1 0 15 3 1 0 16 6 1 0 17 8 1 0 M END > (2241) OCS_3LYI_A_1500 > (2241) -594905.0123956093 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -0.8619 4.1952 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 3.5900 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 2.4050 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 1.2392 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 0.1548 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -1.0948 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -1.2656 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -0.1955 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 1.0583 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -0.3808 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.4576 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.7189 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -0.0526 0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -1.2006 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.4118 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -2.6126 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -2.2587 0.4113 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6370 -2.4619 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -2.0599 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 4.3978 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 3.5148 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 5.1265 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 3.4151 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 4.2753 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 0.3328 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -2.2306 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.8660 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 2.5674 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 1.6732 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 1.8719 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -2.4694 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -2.7899 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -3.4923 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -3.1863 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -1.6622 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -1.1372 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -2.8933 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 -2.0045 2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 14 1 0 15 10 2 0 16 15 1 0 17 6 1 0 18 17 1 0 19 17 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 2 1 0 24 2 1 0 25 5 1 0 26 7 1 0 27 9 1 0 28 12 1 0 29 12 1 0 30 12 1 0 31 16 1 0 32 16 1 0 33 16 1 0 17 34 1 1 35 18 1 0 36 19 1 0 37 19 1 0 38 19 1 0 M END > (2242) ODR_3SVG_A_169 > (2242) -542179.0890177196 $$$$ RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 1.2471 -1.8358 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -2.7736 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -0.6922 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 1.4880 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 1.2808 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 1.9540 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 2.8596 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 3.1478 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 2.4762 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 3.4053 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 1.2636 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.3553 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 0.8704 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 2.1214 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -0.8047 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 -1.4481 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -0.9391 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 0.2324 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -3.5485 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.4289 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -2.5397 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.7232 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -2.4732 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.0435 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -1.2646 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -2.6871 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 0.6667 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -1.3105 -0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 2.2995 0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 2.8625 -1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 1.1574 1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -1.2164 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -2.9139 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 0.5642 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 1.7624 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 3.8726 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 2.6778 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 4.0657 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 3.9481 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -1.1955 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -2.3626 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -1.4609 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 0.6342 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -4.0869 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.0159 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -3.1030 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -0.2373 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -0.8934 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 -3.3127 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.0235 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 1.0860 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 7 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 12 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 2 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 1 1 0 23 21 1 0 24 23 1 0 25 24 1 0 25 3 1 0 26 25 1 0 26 23 1 0 27 4 1 0 27 3 1 0 28 3 2 0 29 14 1 0 29 11 1 0 29 10 1 0 30 14 2 0 31 11 2 0 32 1 1 0 33 2 1 0 34 5 1 0 35 6 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 20 1 0 45 22 1 0 46 23 1 0 47 24 1 0 48 24 1 0 49 26 1 0 50 26 1 0 51 27 1 0 M END > (2243) OE4_6PEB_C_601 > (2243) -861116.1287993564 $$$$ RDKit 3D 46 47 0 0 0 0 0 0 0 0999 V2000 -1.5418 0.6018 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8060 -0.9193 0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7563 -1.3293 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0368 -0.4850 -0.6202 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6577 1.0065 -0.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8779 1.9107 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -1.4995 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -2.5579 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -1.7103 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -2.6999 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 -0.8919 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 1.3013 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 1.7369 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -0.5391 1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 1.3018 -0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 0.7731 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 1.5754 -0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -0.2144 -1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 0.7811 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -0.2862 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -0.7531 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 -0.1653 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 0.9020 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.3748 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 1.0287 -0.8053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 0.9095 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -1.1237 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -1.1553 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -0.6883 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 1.2490 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 1.6574 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 2.9539 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -2.5319 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -2.3504 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -3.5437 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -2.5522 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 -2.8203 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 -0.1505 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 1.9200 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 2.0889 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -0.7427 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -1.5839 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -0.5349 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 1.3684 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 2.2049 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 0.2400 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 1 0 9 7 1 0 9 2 1 0 10 3 1 0 11 4 1 0 12 5 1 0 12 1 1 0 13 6 1 0 14 7 2 0 16 15 1 0 17 16 1 0 18 16 2 0 19 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 19 1 0 24 23 2 0 25 17 1 0 25 1 1 0 1 26 1 1 2 27 1 1 3 28 1 6 4 29 1 6 5 30 1 6 31 6 1 0 32 6 1 0 33 8 1 0 34 8 1 0 35 8 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 13 1 0 40 15 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 23 1 0 45 24 1 0 46 25 1 0 M END > (2244) OGN_3SUU_A_2000 > (2244) -800639.7638580584 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 3.8741 -0.3643 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 3.4395 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.8812 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 1.6741 -0.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 0.5696 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -0.5619 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 -1.8258 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -2.7994 0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -1.9153 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -0.8070 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 0.3763 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.0277 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.0496 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 0.4053 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 -1.2203 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -0.6294 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 0.4554 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 4.3847 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 3.5991 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 2.7324 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 2.7051 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 3.6005 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -0.4035 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -2.8405 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -1.9373 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 0.9029 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.6887 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 -0.4426 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 1.2400 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 2 0 11 5 1 0 12 10 1 0 13 12 1 0 13 1 1 0 14 13 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 2 1 0 21 3 1 0 22 3 1 0 23 6 1 0 24 9 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 14 1 0 M END > (2245) OKM_6PI6_C_400 > (2245) -416272.0303695934 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 3.8668 -0.2342 0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -1.4238 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -1.7957 -0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -0.8013 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.1824 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -0.5873 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 0.5169 -0.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 1.3733 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 1.2781 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 0.4524 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.4574 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 2.6907 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 3.1796 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 2.1283 -1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -1.4479 -1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -1.3575 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -0.4242 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -0.4055 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 -1.2999 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -2.2173 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 -2.2401 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 -1.3420 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 -1.9828 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 1.3608 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -0.1702 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.7134 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 3.1066 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 3.4356 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 1.7556 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 3.9070 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 3.6817 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.4583 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -2.3045 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -2.2178 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -0.4447 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 0.2876 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 0.3156 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 -1.2810 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -2.9172 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -2.9567 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 5 1 0 10 1 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 6 1 0 16 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 22 16 1 0 23 2 1 0 24 10 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 21 1 0 M END > (2246) OLO_1W0X_C_1299 > (2246) -619280.8523722884 $$$$ RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.7914 1.5791 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 0.7404 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 0.9709 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -0.0854 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -1.6389 0.0021 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 -0.7755 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.0596 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.4929 0.0036 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 0.6035 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 1.0831 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -0.7912 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -1.1057 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 -1.6969 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -1.2175 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 0.1661 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 0.5504 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 -1.0412 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -1.0391 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 2.1457 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -2.7539 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -1.8848 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 1.5135 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 2 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 7 2 0 13 11 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 6 1 0 18 6 1 0 19 10 1 0 20 13 1 0 21 14 1 0 22 16 1 0 M END > (2247) OLU_2D1R_A_2001 > (2247) -904619.5804198465 $$$$ RDKit 3D 57 60 0 0 0 0 0 0 0 0999 V2000 5.2316 1.3349 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 2.4256 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 0.0996 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 2.2755 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.3829 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -2.6679 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -2.3131 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 2.2942 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -2.2436 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -1.8795 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 -0.0549 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 1.1845 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -2.7131 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 1.0396 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 1.8504 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 1.6504 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 1.1121 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 -1.8412 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -1.4120 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 0.5746 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.6473 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 -1.0909 -2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -3.0840 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.8969 -1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.9846 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -1.8847 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 0.8069 -1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.2783 1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -2.0403 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.3646 2.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 1.4166 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 0.5334 1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -1.4280 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 1.4465 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 3.3944 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -0.7587 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 3.1304 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 2.8813 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -2.9756 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -2.3391 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 2.7096 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -2.2036 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -1.5689 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -0.3576 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 1.1396 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -0.7999 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -0.2497 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -1.9471 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -3.6703 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 -3.6496 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.0116 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 1.7560 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 2.1497 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 2.8495 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -1.2082 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -0.0066 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.0640 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 8 5 2 0 9 6 2 0 10 7 1 0 11 3 2 0 13 7 2 0 13 6 1 0 14 11 1 0 14 4 2 0 15 12 2 0 15 5 1 0 16 8 1 0 17 16 2 0 17 12 1 0 18 10 2 0 18 9 1 0 19 11 1 0 20 12 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 23 1 0 26 19 1 0 27 25 1 0 27 24 1 0 28 20 2 0 29 19 2 0 30 20 1 0 31 21 1 0 31 16 1 0 32 21 1 0 32 17 1 0 33 22 1 0 33 18 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 8 1 0 42 9 1 0 43 10 1 0 44 21 1 0 45 21 1 0 46 22 1 0 47 22 1 0 48 22 1 0 49 23 1 0 50 23 1 0 51 24 1 0 52 24 1 0 53 25 1 0 54 25 1 0 55 26 1 0 56 27 1 0 57 30 1 0 M END > (2248) OM1_3ZT1_A_1215 > (2248) -959487.197081378 $$$$ RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 2.0923 0.0341 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 1.4127 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -1.0502 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 0.1604 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0791 -1.0472 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -1.0543 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.0936 1.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -0.9823 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.3130 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 0.8223 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 2.1859 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 1.4241 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -1.0936 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 0.1425 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -1.9513 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -1.0931 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 -1.1412 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -1.9359 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 0.0458 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -1.8239 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -0.0636 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 1.5776 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 4 1 1 0 5 4 1 0 7 6 1 0 8 6 1 0 8 5 1 0 9 7 1 0 10 1 2 0 11 2 1 0 12 2 1 0 13 3 1 0 4 14 1 1 15 5 1 0 16 5 1 0 17 6 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 8 1 0 22 9 1 0 M END > (2249) ONH_3S5W_A_445 > (2249) -334624.662689105 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 5.5891 -0.1440 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.3390 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -0.5173 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -0.0777 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 1.2038 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -2.0094 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -1.8065 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 -0.7846 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 1.6603 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 0.7540 -1.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 0.6241 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -0.4111 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -0.0639 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.4600 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 2.5285 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 0.6108 0.4511 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 -0.1428 -1.2516 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -1.4015 0.4619 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 2.0401 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 1.6189 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 -0.8637 1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -2.6287 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.4979 0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -0.6997 1.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -0.1427 1.5584 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 -0.1355 0.7028 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 1.5955 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -0.6314 -2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 0.1930 -2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 1.1964 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 1.4104 -1.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 3.1361 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -2.2974 0.2213 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 -1.5096 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 1.5488 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -1.0123 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 -0.0677 -3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -1.0436 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 0.6869 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 3.2506 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 3.0319 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 2.2698 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -0.4677 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -3.3641 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 1.8578 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 2.2277 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.4340 -3.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 1.8849 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 10 9 1 0 11 10 2 0 12 11 1 0 15 14 1 0 15 9 2 0 16 1 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 19 2 0 20 2 1 0 21 6 1 0 21 4 1 0 22 6 2 0 23 7 1 0 23 6 1 0 24 7 2 0 25 24 1 0 25 8 2 0 26 8 1 0 27 26 1 0 27 9 1 0 28 12 2 0 29 28 1 0 29 13 1 0 30 29 2 0 31 30 1 0 31 14 1 0 31 11 1 0 32 14 2 0 33 8 1 0 33 7 1 0 34 3 1 0 35 5 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 13 1 0 40 15 1 0 41 19 1 0 42 20 1 0 43 21 1 0 44 23 1 0 45 27 1 0 46 27 1 0 47 28 1 0 48 30 1 0 M END > (2250) OOJ_6PL1_A_801 > (2250) -1472926.5338244461 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 5.1706 -0.8767 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7082 0.1435 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -1.9990 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 0.7072 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -1.4379 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -0.7042 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 1.0240 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 0.9190 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 2.3668 0.6871 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1990 2.3504 -0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3065 -0.4144 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 0.0659 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0140 0.1857 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -1.9038 1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -0.6229 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 2.5237 1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 2.6669 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -2.1736 -1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -1.2089 -0.0284 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1386 -1.2892 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.3826 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 0.9566 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.3371 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -2.5313 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -2.7149 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 1.2312 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 1.4256 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -2.2530 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.9481 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -1.4610 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -1.2335 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 1.1139 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.6982 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 0.5616 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 0.9033 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 3.2161 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 3.0795 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.9147 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -1.9050 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.6142 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 1.6811 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 3.0223 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 1 0 9 7 1 0 10 9 1 0 10 8 1 0 11 5 1 0 11 4 1 0 12 8 1 0 12 7 1 0 12 6 1 1 13 11 1 0 13 6 1 0 16 9 1 0 17 10 1 0 19 18 2 0 19 15 2 0 19 14 1 0 19 12 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 9 36 1 1 10 37 1 1 38 11 1 0 39 14 1 0 40 13 1 0 41 16 1 0 42 17 1 0 M END > (2251) OPX_4XHX_A_702 > (2251) -816316.3334498304 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 5.1702 0.8765 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 -0.1441 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 1.9991 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -0.7076 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 1.4384 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.7038 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0241 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.9185 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -2.3671 -0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2001 -2.3505 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3067 0.4139 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -0.0659 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0142 -0.1864 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 1.9039 -1.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 0.6248 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -2.5243 -1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -2.6688 1.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 2.1745 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 1.2097 0.0287 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1389 1.2887 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 0.3829 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -0.9572 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 0.3361 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 2.5305 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 2.7156 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.2316 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -1.4260 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 2.2535 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 0.9495 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.4608 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 1.2328 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 -1.1135 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -0.6987 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -0.5615 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 -0.9017 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -3.2162 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -3.0786 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 0.9134 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 1.9047 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -0.6147 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -1.6818 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -3.0227 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 1 0 9 7 1 0 10 9 1 0 10 8 1 0 11 5 1 0 11 4 1 0 12 8 1 0 12 7 1 0 12 6 1 6 13 11 1 0 13 6 1 0 16 9 1 0 17 10 1 0 19 18 2 0 19 15 2 0 19 14 1 0 19 12 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 9 36 1 6 10 37 1 6 38 11 1 0 39 14 1 0 40 13 1 0 41 16 1 0 42 17 1 0 M END > (2252) OPX_4XJA_A_701 > (2252) -816316.370144619 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 5.1705 0.8762 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 1.9983 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -0.1424 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 1.4366 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 -0.7067 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 0.7039 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -0.9181 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -1.0246 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.3500 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1263 -2.3673 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3066 0.4146 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.0659 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0141 -0.1862 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.9032 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 2.1749 -1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -2.6669 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -2.5248 1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 0.6238 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 1.2095 -0.0284 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1387 1.2892 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 0.3806 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 2.7130 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 2.5320 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.3398 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -0.9553 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 0.9454 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 2.2516 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -1.4239 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -1.2323 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 1.2327 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 1.4610 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -0.9018 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.5606 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -0.6995 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -1.1143 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -3.0785 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -3.2167 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 0.9162 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2985 1.9012 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -0.6151 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -3.0224 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -1.6822 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 3 1 0 9 7 1 0 10 9 1 0 10 8 1 0 11 5 1 0 11 4 1 0 12 8 1 0 12 7 1 0 12 6 1 1 13 11 1 0 13 6 1 0 16 9 1 0 17 10 1 0 19 18 2 0 19 15 2 0 19 14 1 0 19 12 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 9 36 1 1 10 37 1 1 38 11 1 0 39 14 1 0 40 13 1 0 41 16 1 0 42 17 1 0 M END > (2253) OPX_4XJW_A_701 > (2253) -816316.6766695946 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -3.7360 0.3507 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.2567 0.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.2708 -1.1804 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.0814 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -1.8593 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -2.1610 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -2.3112 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -1.8732 1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -1.1413 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -0.5907 2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 0.9554 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 2.0668 -0.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5030 3.2594 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 1.6693 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 1.8187 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 1.3761 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 1.0975 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 0.6389 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 0.7600 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 0.2521 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -0.9386 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -2.0883 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -1.0110 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 0.1163 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 0.8780 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 2.2059 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -1.3886 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -3.1111 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -2.1987 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -1.4056 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.0248 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.0062 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 0.6087 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 2.3140 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 4.1183 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 3.0295 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 3.5060 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 2.2756 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 1.4794 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 1.0051 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 0.1900 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.2132 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -1.9352 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -2.9891 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 2.1224 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 2.5762 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 2.9075 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 1 0 9 4 2 0 10 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 21 1 0 24 23 1 0 25 24 2 0 25 20 1 0 26 25 1 0 27 6 1 0 28 6 1 0 29 6 1 0 30 10 1 0 31 10 1 0 32 10 1 0 33 11 1 0 12 34 1 1 35 13 1 0 36 13 1 0 37 13 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 22 1 0 43 22 1 0 44 22 1 0 45 26 1 0 46 26 1 0 47 26 1 0 M END > (2254) ORC_3ZRB_B_1000 > (2254) -980607.1617507538 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.2681 1.6313 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 1.0391 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -0.1850 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -0.8960 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 -2.1033 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 -0.1023 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -0.8005 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.2093 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 1.0114 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.6900 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 1.0189 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.6413 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 1.0461 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.1820 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -0.7659 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -0.0867 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 -2.1168 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -0.7833 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 -0.1882 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 2.5762 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 1.5225 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0162 -0.5404 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0574 0.8971 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -1.7522 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -0.6832 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 2.5894 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 1.5183 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -2.5526 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -2.6993 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -1.7048 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -0.6490 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 3 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 14 1 0 19 18 2 0 19 11 1 0 20 1 1 0 21 2 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 8 1 0 26 12 1 0 27 13 1 0 28 17 1 0 29 17 1 0 30 18 1 0 31 19 1 0 M END > (2255) OUL_6EK3_A_901 > (2255) -550040.8575064953 $$$$ RDKit 3D 47 48 0 0 0 0 0 0 0 0999 V2000 -3.6634 0.9085 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 1.7126 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.9880 -0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1430 -0.3258 0.4128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3527 -1.2026 -0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6498 -0.4281 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -1.4386 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -2.5183 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -1.0876 0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0741 -0.9037 -0.9134 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5769 -1.0225 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 0.1993 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 0.3482 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -1.4958 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -2.0553 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 1.5853 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 -0.7188 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 1.7206 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 2.8393 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 2.7976 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 0.0131 1.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 0.7066 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5719 1.4669 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 0.7572 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 -1.0368 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -0.2577 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -1.9740 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -3.1092 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -2.3100 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -3.0875 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -0.2424 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 -1.1428 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -1.9213 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 0.9813 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.7323 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -2.3748 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -0.6862 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 2.2927 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 1.3303 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 2.0672 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -1.6252 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -0.9797 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -0.3877 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 3.2707 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 2.5360 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 3.5827 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 0.7779 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 5 7 1 6 8 5 1 0 9 4 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 9 14 1 1 15 10 1 0 15 9 1 0 16 13 1 0 17 13 1 0 18 3 1 0 19 18 1 0 20 2 2 0 4 21 1 1 22 1 1 0 23 1 1 0 3 24 1 6 25 6 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 8 1 0 10 31 1 6 32 11 1 0 33 11 1 0 34 12 1 0 35 14 1 0 36 14 1 0 37 14 1 0 38 16 1 0 39 16 1 0 40 16 1 0 41 17 1 0 42 17 1 0 43 17 1 0 44 19 1 0 45 19 1 0 46 19 1 0 47 21 1 0 M END > (2256) OVA_5YKP_A_405 > (2256) -628828.3970138154 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 0.6272 -1.6597 -2.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -1.3549 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.8895 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -1.5874 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -2.1574 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -1.4320 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 0.0322 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 0.7474 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 2.2127 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 2.9228 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -0.7313 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -0.1859 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -0.4986 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 0.0364 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 0.2380 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6056 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -0.3697 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 0.7089 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 1.5486 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 1.3296 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.1074 -1.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -1.2188 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -2.5538 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -2.0745 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -3.2156 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.9418 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -1.4891 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 0.5382 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 0.0905 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 0.2393 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 0.6899 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 2.7201 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 2.2710 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6018 3.9640 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4466 2.8922 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4947 2.4429 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -0.4821 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.4818 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 -1.4460 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -1.0314 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 0.8998 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 2.3909 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 3.0269 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 2.0626 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 4 2 0 12 11 1 0 13 12 2 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 1 1 0 23 3 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 21 1 0 M END > (2257) P1F_4BNI_C_1257 > (2257) -568275.3981106005 $$$$ RDKit 3D 54 58 0 0 0 0 0 0 0 0999 V2000 -1.5416 -2.6837 0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.2559 -1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -3.8947 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 -1.4890 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -0.2942 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -0.7746 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -0.9122 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -0.1067 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 1.3636 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 3.6028 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 2.2851 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -0.2500 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 -1.5549 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 -0.3963 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 2.0849 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -3.4386 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -3.7543 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -2.7437 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -3.7211 1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 0.8402 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 0.9042 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 2.1291 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 3.3688 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 4.5868 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 2.5914 0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 2.8231 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 1.5321 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 0.2374 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.5165 -0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 0.0748 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -0.5959 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 -1.3791 -0.4731 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -0.1919 1.6299 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -1.8753 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -4.8858 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -3.1612 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.0518 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.1348 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.1699 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 -2.5159 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3700 -0.4538 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 1.8403 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 2.7470 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 2.6277 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -2.4024 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 -4.1160 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -4.6337 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 2.9296 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 4.1265 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 3.8660 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.1934 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 2.6529 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.2041 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -0.7359 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 7 6 1 0 11 9 1 0 12 4 2 0 13 4 1 0 14 13 2 0 16 3 1 0 17 16 1 0 17 3 1 0 17 1 1 0 18 4 1 0 18 1 1 0 19 18 2 0 20 15 1 0 20 14 1 0 21 20 2 0 21 12 1 0 22 21 1 0 22 11 1 0 23 11 2 0 23 10 1 0 24 10 2 0 25 10 1 0 26 25 1 0 27 25 1 0 27 9 2 0 28 9 1 0 28 2 2 0 29 27 1 0 29 2 1 0 30 29 1 0 30 8 2 0 30 5 1 0 31 8 1 0 31 7 2 0 32 7 1 0 33 5 1 0 34 1 1 0 35 3 1 0 36 3 1 0 37 6 1 0 38 8 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 15 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 17 1 0 48 22 1 0 49 23 1 0 50 26 1 0 51 26 1 0 52 26 1 0 53 28 1 0 54 31 1 0 M END > (2258) P37_3GFE_A_361 > (2258) -973986.8718493356 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -1.3539 -3.5450 -0.6865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -3.1751 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -1.8936 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.9254 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -1.2707 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -2.6076 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 -0.6183 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -1.5615 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -2.7525 -0.8663 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 0.7626 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 1.8260 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 3.1216 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 3.3732 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 2.3382 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 1.0435 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 1.4994 -1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 -1.5648 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.4493 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -2.1639 1.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -0.9880 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -0.0334 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.3301 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 1.3264 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 2.3227 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 1.3923 -0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 0.2758 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 2.6824 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 2.5109 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -3.9359 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 0.0529 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 -1.4578 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -3.5970 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 3.9474 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 4.3878 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 2.5351 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 0.2239 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 -3.4230 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -0.7979 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 0.3949 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 0.0828 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -0.6216 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 0.5051 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 2.9033 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 3.4358 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 2.6963 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 2.9727 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.0160 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 3.2853 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 6 1 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 11 1 0 17 3 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 21 1 0 24 23 2 0 25 23 1 0 26 25 1 0 27 25 1 0 28 16 1 0 29 2 1 0 30 4 1 0 31 8 1 0 32 9 1 0 33 12 1 0 34 13 1 0 35 14 1 0 36 15 1 0 37 18 1 0 38 20 1 0 39 22 1 0 40 26 1 0 41 26 1 0 42 26 1 0 43 27 1 0 44 27 1 0 45 27 1 0 46 28 1 0 47 28 1 0 48 28 1 0 M END > (2259) P3Y_2Z60_A_1 > (2259) -766000.3948775792 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -1.0222 3.4515 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 2.4432 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 1.3246 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 1.6415 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 3.0229 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 0.0228 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.7466 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 3.9606 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -0.2839 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -1.1162 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9273 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 0.1075 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 0.9327 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -0.1514 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -1.4142 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -2.4981 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -2.3210 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -1.0761 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -3.7402 0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 0.8615 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -1.6838 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 -2.7547 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 4.4008 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 4.4368 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 3.4185 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 4.7420 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.4391 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.9051 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 0.2411 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 1.7196 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7277 -1.5228 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -3.1646 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -0.9443 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -3.7111 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 1.6933 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 -3.2152 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 -3.4943 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 -2.4090 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 3 1 0 7 4 1 0 8 5 1 0 9 7 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 7 1 0 14 6 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 6 1 0 19 16 1 0 20 14 1 0 21 11 1 0 22 21 1 0 23 1 1 0 24 8 1 0 25 8 1 0 26 8 1 0 27 9 1 0 28 10 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 17 1 0 33 18 1 0 34 19 1 0 35 20 1 0 36 22 1 0 37 22 1 0 38 22 1 0 M END > (2260) P4A_6ELN_A_301 > (2260) -623304.1458868213 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 1.7556 -1.6716 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -1.4804 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -0.3784 -0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 0.8975 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 1.5589 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 2.3209 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 1.5504 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 0.8757 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.3932 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -1.5052 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -1.6918 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -1.6225 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -2.6432 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -0.9039 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.3451 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -1.3982 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 1.5363 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.8353 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 2.2789 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 0.8003 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 0.7987 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 2.2665 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 0.7974 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 1.5149 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -1.4401 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -2.3640 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -1.6245 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -2.6697 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -0.9327 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 M END > (2261) P4G_3BMX_A_649 > (2261) -339902.46232464706 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 1.7383 -1.6869 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 -1.4909 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -0.3823 -0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 0.8891 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 1.5534 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.3197 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 1.5533 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 0.8885 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.3826 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -1.4916 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -1.6869 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -2.6627 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 -0.9255 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -1.6303 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -2.3508 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -1.4149 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 1.5310 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 0.8182 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.2707 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 0.7962 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 0.7965 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 2.2707 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 0.8169 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 1.5304 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -1.4166 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -2.3513 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -0.9257 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -1.6296 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -2.6629 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 M END > (2262) P4G_4PBT_A_401 > (2262) -339896.2271031217 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 1.7405 -1.6826 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -1.4944 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -0.3873 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.8850 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 1.5544 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.3210 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.5552 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 0.8880 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -0.3853 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -1.4910 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 -1.6804 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -1.6239 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -2.6573 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -0.9190 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -2.3563 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -1.4215 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 1.5236 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 0.8143 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 2.2724 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 0.8000 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 0.7995 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 2.2733 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 0.8197 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 1.5266 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.4152 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -2.3536 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -1.6237 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -2.6546 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -0.9162 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 M END > (2263) P4G_4PQN_A_702 > (2263) -339900.99058609735 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 -1.2794 -2.8195 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -1.7249 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 -0.6401 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 0.3633 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 1.2506 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 2.2050 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.6887 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 1.4083 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 0.1562 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -0.2082 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -1.5828 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -3.6768 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -3.1277 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -2.4470 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -1.4068 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -2.0956 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.0888 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 0.9928 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.6318 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 1.8389 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 2.4691 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 0.7756 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 2.2062 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 1.4092 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 0.5359 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -0.2238 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -1.5588 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -2.3081 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -1.8875 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 M END > (2264) P4G_4UE8_B_1084 > (2264) -339906.3212194516 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 2.9338 1.5704 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 0.1948 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.1650 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.4170 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 -1.6894 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -2.2020 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 -1.2460 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -0.3505 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 0.6519 -0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 1.7324 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 2.8240 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 2.2958 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 1.5498 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 1.8726 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.5500 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 0.2067 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -2.2165 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -1.4217 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.4694 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -0.7737 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.6331 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -1.8329 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 0.1035 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -0.9746 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 1.4075 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 2.1089 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 3.6787 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 2.4459 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 3.1379 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 M END > (2265) P4G_5G3O_C_1311 > (2265) -339904.2022449705 $$$$ RDKit 3D 29 28 0 0 0 0 0 0 0 0999 V2000 1.7343 -1.6884 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -1.4955 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -0.3852 -0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 0.8850 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 1.5525 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 2.3206 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 1.5558 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 0.8909 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -0.3808 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -1.4890 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 -1.6830 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.6657 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -0.9289 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -1.6264 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -2.3547 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -1.4239 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 1.5263 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 0.8116 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 2.2691 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 0.7969 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 0.7990 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 2.2742 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 0.8205 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 1.5322 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 -1.4135 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.3494 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -0.9202 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 -1.6277 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -2.6579 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 4 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 10 1 0 26 10 1 0 27 11 1 0 28 11 1 0 29 11 1 0 M END > (2266) P4G_5OEX_A_605 > (2266) -339903.9332296194 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5582 1.3580 -0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 0.0713 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.9325 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -0.6799 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 0.5865 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 1.7277 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 2.8970 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -0.4363 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -1.5773 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.8007 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -1.4387 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -1.6973 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -1.9248 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 0.9397 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 0.9450 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -0.3931 0.4400 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -0.1514 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 2.0818 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1977 -0.5015 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -2.5579 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 1.7211 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -2.2834 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -2.5930 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -1.3819 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -2.3158 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -2.6696 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 1.2105 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 1.8042 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 9 8 2 0 10 8 1 0 11 9 1 0 13 12 1 0 13 4 1 0 14 5 1 0 15 10 2 0 16 14 1 0 16 12 1 0 17 15 1 0 17 11 2 0 17 2 1 0 18 1 1 0 19 8 1 0 20 9 1 0 21 10 1 0 22 11 1 0 23 12 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 14 1 0 28 14 1 0 M END > (2267) P4L_3MHK_A_2 > (2267) -691620.1929956439 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 2.3693 0.9966 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -0.0180 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 0.7939 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -1.2520 -0.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -0.4968 -0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -1.3874 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 2.0592 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 1.6373 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 0.3865 -0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 2.6419 -0.0569 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 1.7093 0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.3254 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 -3.2211 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -2.4511 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -1.6683 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -1.0430 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 1.3152 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 1.1142 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 0.0695 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -0.7804 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 0.4979 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4207 -0.5490 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 0.7190 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -1.9082 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -2.3637 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 2.9668 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 1.4041 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -2.9260 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -1.8590 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -3.6845 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -4.0128 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -3.1584 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.7840 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.4790 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 1.7720 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -0.0905 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -1.2014 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 1.7748 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 0.1471 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 0.4035 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 -1.5348 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 -2.3607 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 -2.6718 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 1 0 6 5 2 0 6 4 1 0 7 1 1 0 8 7 1 0 9 8 2 0 9 2 1 0 10 8 1 0 11 3 2 0 12 4 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 3 0 17 10 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 17 1 0 22 21 2 0 22 20 1 0 23 21 1 0 24 20 1 0 25 6 1 0 26 7 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 16 1 0 35 18 1 0 36 19 1 0 37 22 1 0 38 23 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 24 1 0 43 24 1 0 M END > (2268) P54_3O2F_A_1 > (2268) -859690.0389082042 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.0417 2.7416 -1.8615 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 2.6090 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 3.6194 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 3.4776 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 2.3410 2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 1.3401 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 1.4583 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 0.3749 -0.9229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0268 -0.2512 -1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -1.0742 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -1.3009 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 -2.1618 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 -2.8100 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -2.6098 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -1.7477 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -1.6323 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -2.3662 1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 -0.6473 -0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -0.4977 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -1.6175 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -1.4719 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -0.2149 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 0.9005 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 0.7650 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 4.4928 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 4.2565 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 2.2295 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.4642 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 0.8400 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 0.3329 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 -0.7940 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -2.3250 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -3.4751 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -3.1184 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.5964 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 -2.3472 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -0.1047 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 1.8852 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 1.6429 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 8 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 8 29 1 6 30 9 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 14 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 23 1 0 39 24 1 0 M END > (2269) P59_5X72_A_201 > (2269) -662958.1003028434 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.5280 1.7087 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 0.5188 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 0.0407 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -1.3142 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -1.2360 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 0.2086 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 0.9630 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -0.4397 1.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.0537 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -0.0838 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -1.0914 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 0.8306 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 0.4633 -1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 -0.6995 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.6312 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -2.0181 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -1.9646 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -1.4106 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 0.3193 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 0.5482 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 1.1735 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 1.9010 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -1.3798 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.7315 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 0.9627 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -1.9734 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 1.7424 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -1.1439 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 2 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 13 1 0 14 11 2 0 15 4 1 0 16 4 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 9 1 0 26 11 1 0 27 12 1 0 28 14 1 0 M END > (2270) P93_5J1U_A_301 > (2270) -407806.2316181975 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 2.6679 0.4857 -2.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 0.8474 -0.8878 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1922 2.0663 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -0.3806 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -1.7445 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -2.3574 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -2.2263 1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -0.8721 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -0.2022 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 0.8731 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.1190 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 1.6362 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.6273 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 0.8586 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 0.1138 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -0.6433 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 0.8219 0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 1.6705 1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 -0.1473 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 -0.2817 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -0.9395 -0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -1.9267 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -2.3229 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.7335 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -3.4290 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -1.8685 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -0.8770 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -0.3377 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 0.8695 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -0.6574 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.4375 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 2.2416 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 2.2225 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -1.5901 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -0.0574 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 1.5073 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 1.4116 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 2.7170 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 -2.8923 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -2.0050 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 -1.6336 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 4 1 0 10 2 1 0 11 10 2 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 11 1 0 16 15 1 0 17 14 1 0 18 17 1 0 19 17 1 0 20 19 2 0 21 19 1 0 21 16 1 0 22 21 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 8 1 0 29 9 1 0 30 9 1 0 31 11 1 0 32 12 1 0 33 13 1 0 34 16 1 0 35 16 1 0 36 18 1 0 37 18 1 0 38 18 1 0 39 22 1 0 40 22 1 0 41 22 1 0 M END > (2271) P9L_4A9L_A_1171 > (2271) -884184.4974864163 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 2.2440 2.1695 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 0.9068 1.1284 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4317 -0.0920 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 0.3506 0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -1.0202 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.2439 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -2.3579 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -2.3166 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -2.0545 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 1.1276 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 2.0109 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 2.7892 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 2.1275 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 1.3987 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.3901 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 0.5148 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -0.2556 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -0.8911 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -0.9381 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 -0.5600 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -0.2059 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -1.2951 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -1.5019 -0.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 0.5629 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -1.1443 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -0.3178 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -1.5059 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 -2.2131 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -3.3246 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -1.4926 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -3.2398 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -2.9708 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -1.6831 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 2.1357 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 3.6065 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 3.1789 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 2.8098 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 1.5331 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -0.2881 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -0.9889 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 -1.8061 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -0.0476 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -0.1412 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -0.9710 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 0.7423 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 2 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 2 0 15 10 1 0 16 15 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 2 0 21 20 1 0 22 20 1 0 23 22 1 0 23 18 2 0 24 4 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 12 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 14 1 0 39 15 1 0 40 19 1 0 41 19 1 0 42 19 1 0 43 21 1 0 44 21 1 0 45 21 1 0 M END > (2272) P9M_4A9M_B_1187 > (2272) -875462.7359404535 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -2.7885 0.6373 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 0.9013 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 1.4139 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 2.7598 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 3.7891 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 3.7566 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.7337 -0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0620 -0.7157 -1.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.7838 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9136 -3.0167 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -2.0280 0.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5557 -3.2902 1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -1.7498 -0.6319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0948 -1.3503 -0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -2.0293 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -1.4433 -0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -0.2916 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 0.7738 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 0.8396 0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 1.7649 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 1.7142 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 0.7794 0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -0.2209 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 1.1047 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.8482 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 2.9177 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 3.5839 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 4.7800 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 3.9501 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 4.5080 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 2.7802 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -1.0211 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -1.4049 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -2.9055 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -1.2872 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -3.9015 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -2.6649 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -2.9673 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 1.6184 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 0.0904 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 2.5450 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 11 1 0 13 8 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 17 1 0 23 14 1 0 24 3 1 0 25 4 1 0 26 4 1 0 27 5 1 0 28 5 1 0 29 6 1 0 30 6 1 0 31 6 1 0 7 32 1 6 9 33 1 1 34 10 1 0 11 35 1 1 36 12 1 0 13 37 1 6 38 15 1 0 39 19 1 0 40 19 1 0 41 21 1 0 M END > (2273) PA7_2GQP_A_601 > (2273) -713134.3068797399 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7076 -0.7086 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -0.2375 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 0.3229 -0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5993 1.6434 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 1.2794 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.7366 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -2.0388 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 0.2538 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 1.2836 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -0.8605 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -0.7287 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -0.4876 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 0.0658 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 2.2633 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 2.1894 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 1.5645 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 1.7733 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -1.1078 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 0.2669 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 -1.3897 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -2.1948 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -2.8031 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -2.0787 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 1 0 5 2 1 0 6 1 1 0 7 1 1 0 8 3 1 0 9 8 2 0 10 8 1 0 11 2 1 0 12 2 1 0 3 13 1 6 14 4 1 0 15 4 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 7 1 0 M CHG 2 1 1 10 -1 M END > (2274) PBE_1SW1_A_301 > (2274) -301246.9106373331 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -2.0456 -0.5290 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -0.3563 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 2.1924 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 2.1253 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 0.0428 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -1.9084 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -0.1173 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 0.7722 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 0.3140 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 -1.9308 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -1.0402 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 0.1840 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 1.4943 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 0.4072 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 1.6525 0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 3.4471 0.8743 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 1.2911 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 3.2697 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -2.8708 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -2.9056 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -1.4752 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 -3.8696 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -1.3411 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -0.5740 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -2.0119 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -2.1598 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 1.8236 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 1.0131 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -2.9864 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -1.4004 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 3.9211 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 3.8455 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 1.6989 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -2.5719 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -3.8709 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -3.2124 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -1.9044 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -2.1805 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 -3.8835 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -4.8791 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -3.5692 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 6 1 1 0 8 7 2 0 9 8 1 0 11 10 1 0 11 9 2 0 12 2 2 0 12 1 1 0 13 12 1 0 13 4 1 0 13 3 2 0 14 7 1 0 14 2 1 0 15 14 2 0 15 3 1 0 16 3 1 0 17 5 2 0 17 4 1 0 18 4 2 0 19 6 1 0 20 19 1 0 21 10 2 0 21 7 1 0 22 20 1 0 23 2 1 0 24 5 1 0 25 6 1 0 26 6 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 11 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 19 1 0 35 19 1 0 36 20 1 0 37 20 1 0 38 21 1 0 39 22 1 0 40 22 1 0 41 22 1 0 M END > (2275) PD6_3HDZ_A_400 > (2275) -588313.8429669072 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 3.2172 -1.6403 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -1.6997 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.5068 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.7514 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.8337 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 2.1567 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 2.3075 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 1.1545 0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1906 -0.1941 0.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6206 -0.3787 0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2334 -1.3432 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -1.2019 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 0.1084 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8074 1.2590 -0.2317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6461 2.5115 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 2.0823 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 0.5559 -0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0354 0.0055 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -0.5307 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -0.1265 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -1.3684 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 -0.5549 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -2.2996 1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 0.2435 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 0.2733 0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 -1.9478 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -2.5428 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -2.6405 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 1.6442 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 2.9645 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 2.2250 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 2.3203 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 3.2553 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 1.1916 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -0.1761 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -2.0639 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -1.1866 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 1.1836 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 3.3560 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 2.7985 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 2.5934 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 2.2988 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.9013 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -0.8347 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.1735 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.5993 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 0.3151 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 -1.4382 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -2.0825 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 -1.0984 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 0.7466 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -1.3684 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 10 19 1 1 20 17 1 0 21 20 1 0 22 3 2 0 23 11 2 0 17 24 1 6 25 20 2 0 26 21 1 0 27 1 1 0 28 2 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 8 34 1 1 9 35 1 6 36 12 1 0 37 12 1 0 14 38 1 6 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 24 1 0 52 26 1 0 M END > (2276) PDN_2AAX_B_503 > (2276) -748516.0645826707 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.6404 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -1.7004 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -0.5078 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 0.7508 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.8337 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 2.1570 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 2.3079 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 1.1550 0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1905 -0.1938 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6205 -0.3783 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2333 -1.3427 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -1.2016 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 0.1088 0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8074 1.2593 -0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6462 2.5117 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 2.0825 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 0.5562 -0.6291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0355 0.0064 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -0.5295 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -0.1269 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -1.3686 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 -0.5563 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -2.2986 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 0.2441 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 0.2721 0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8443 -1.9496 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 -2.5427 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -2.6415 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 1.6433 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 2.9645 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 2.2258 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 2.3203 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 3.2558 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 1.1926 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -0.1762 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0635 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -1.1867 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 1.1838 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 3.3561 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 2.7991 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 2.5937 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 2.2987 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -0.1725 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 0.9024 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 -0.8336 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 -1.4368 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -0.5979 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 0.3166 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -2.0819 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 -1.0979 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 0.7470 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 -1.3708 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 10 1 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 8 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 13 18 1 1 10 19 1 1 20 17 1 0 21 20 1 0 22 3 2 0 23 11 2 0 17 24 1 6 25 20 2 0 26 21 1 0 27 1 1 0 28 2 1 0 29 4 1 0 30 6 1 0 31 6 1 0 32 7 1 0 33 7 1 0 8 34 1 1 9 35 1 6 36 12 1 0 37 12 1 0 14 38 1 6 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 43 18 1 0 44 18 1 0 45 18 1 0 46 19 1 0 47 19 1 0 48 19 1 0 49 21 1 0 50 21 1 0 51 24 1 0 52 26 1 0 M END > (2277) PDN_3EAU_A_601 > (2277) -748515.1913966686 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 0.3128 -2.9010 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 0.2965 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -2.5970 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 3.3360 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -1.5755 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 1.5810 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 2.0853 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 5.3695 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 4.0902 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 3.7242 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 2.8684 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 1.2382 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 1.6121 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.7517 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 1.2966 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 0.4257 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -0.9690 -0.0031 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 0.0305 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 1.3498 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -0.8970 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -0.6365 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.7028 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -3.9220 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -3.7832 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -4.8514 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -4.7696 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -3.0242 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -2.4579 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -0.6646 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 2.5483 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 1.8057 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 6.0178 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 5.7831 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 5.3198 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 4.6883 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 3.1680 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 0.2834 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2607 -0.4282 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 2.1329 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -1.8107 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -4.8453 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -5.7185 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.6397 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 -3.9530 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 2 0 7 4 2 0 9 8 1 0 9 4 1 0 10 4 1 0 11 10 2 0 12 7 1 0 13 12 2 0 13 11 1 0 14 13 1 0 15 14 1 0 15 2 2 0 16 6 2 0 16 2 1 0 17 16 1 0 18 17 1 0 19 18 2 0 19 6 1 0 20 2 1 0 21 20 1 0 21 14 2 0 22 21 1 0 22 5 1 0 22 1 2 0 23 1 1 0 24 23 2 0 24 3 1 0 25 24 1 0 26 25 1 0 27 1 1 0 28 3 1 0 29 5 1 0 30 6 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 8 1 0 35 10 1 0 36 11 1 0 37 12 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 23 1 0 42 26 1 0 43 26 1 0 44 26 1 0 M END > (2278) PF4_3HQW_A_999 > (2278) -922450.4450306974 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 2.7091 -1.9903 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 1.6851 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.2819 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -3.1871 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -1.9036 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -0.7327 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 2.0066 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 0.3936 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 1.7945 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 2.2731 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 1.5881 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 -0.3516 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -1.5034 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 -0.0911 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 0.6379 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -1.2260 1.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -3.4371 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 -2.5797 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 -1.5391 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -2.8070 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -0.9257 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -0.0414 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 1.3654 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 0.5348 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -0.5090 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.3304 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 2.0457 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 1.5187 -1.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 1.3014 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 1.5553 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 -2.1585 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 2.6281 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 2.6677 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -4.0332 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -3.1866 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.0474 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 2.1798 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 2.3524 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 3.1904 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3923 1.9527 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 -0.0021 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 -2.1081 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 0.2542 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.3428 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -3.6304 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 0.4027 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 3.3345 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 2.3463 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 0.9041 -2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.3611 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 7 3 2 0 10 9 2 0 11 10 1 0 11 8 2 0 12 8 1 0 13 12 2 0 13 5 1 0 14 8 1 0 15 14 2 0 15 9 1 0 16 14 1 0 16 5 2 0 17 4 1 0 18 17 1 0 19 18 2 0 19 6 1 0 20 18 1 0 20 1 2 0 21 6 2 0 21 1 1 0 22 21 1 0 23 22 1 0 23 2 2 0 24 2 1 0 25 22 2 0 25 24 1 0 26 23 1 0 27 26 1 0 27 3 1 0 28 7 1 0 29 28 2 0 30 29 1 0 30 27 2 0 31 1 1 0 32 2 1 0 33 3 1 0 34 4 1 0 35 4 1 0 36 6 1 0 37 7 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 12 1 0 42 13 1 0 43 15 1 0 44 19 1 0 45 20 1 0 46 24 1 0 47 26 1 0 48 26 1 0 49 29 1 0 50 30 1 0 M END > (2279) PF6_3HQY_A_999 > (2279) -790543.0377477033 $$$$ RDKit 3D 47 51 0 0 0 0 0 0 0 0999 V2000 2.0950 -2.6232 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 1.1517 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -1.8344 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.8765 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -1.0851 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -2.9682 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -3.1893 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 1.4749 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 2.8905 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 2.7130 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 0.3589 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 -0.8446 1.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 1.8269 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 0.5386 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -0.5987 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -1.8054 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -3.7384 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -3.3734 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -1.4455 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.5906 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 0.8348 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -0.0146 -0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.0698 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 1.7550 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 1.4906 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 2.3989 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 3.5197 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 3.7787 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 2.9430 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -2.9263 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 2.1000 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -1.5154 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -0.2055 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 -3.9382 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -3.0498 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 1.3180 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 3.8784 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 3.5696 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.9566 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -0.4985 -2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -2.6982 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -4.2745 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -0.1523 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 0.5944 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 2.2243 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 4.7062 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 3.1964 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 6 3 2 0 7 4 1 0 10 9 1 0 10 8 2 0 11 8 1 0 12 11 2 0 12 4 1 0 13 9 2 0 14 13 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 4 2 0 17 7 1 0 17 6 1 0 18 6 1 0 18 1 2 0 19 5 2 0 19 1 1 0 20 19 1 0 21 20 1 0 21 2 2 0 22 2 1 0 23 22 1 0 23 20 2 0 24 21 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 5 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 10 1 0 39 13 1 0 40 15 1 0 41 16 1 0 42 18 1 0 43 22 1 0 44 25 1 0 45 26 1 0 46 28 1 0 47 29 1 0 M END > (2280) PF8_3HQZ_A_999 > (2280) -765854.9006288833 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 0.9719 -1.0671 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 -3.3697 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 3.0007 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 2.4513 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 0.5142 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 1.4096 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -1.8322 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 0.3134 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -0.6035 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 0.8709 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -0.1587 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 0.0236 -0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.1845 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.7982 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 3.8473 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 3.5861 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 1.5322 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -1.0264 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -0.5517 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -1.4182 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 -2.9739 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -2.6031 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -3.7596 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -3.2166 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -1.9037 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -1.8119 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 1.8032 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 2.8476 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 2.6491 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.8908 0.9815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.1816 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -4.2765 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 3.2570 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 2.2743 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 1.2368 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -1.5206 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 -0.4871 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -1.2291 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 0.2889 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 0.2939 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 2.1332 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 4.7861 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 0.6259 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -2.8990 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -3.0794 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -3.9682 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 -2.6901 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 1.9490 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 3.8363 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 3.4907 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 2 0 8 6 2 0 8 5 1 0 9 5 1 0 12 11 1 0 13 12 1 0 13 10 2 0 14 10 1 0 14 3 2 0 15 3 1 0 16 15 2 0 16 4 1 0 17 14 1 0 17 4 2 0 18 12 1 0 19 18 2 0 19 10 1 0 20 19 1 0 20 1 1 0 21 7 1 0 21 2 2 0 22 20 2 0 22 2 1 0 23 21 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 9 2 0 27 5 2 0 28 27 1 0 29 28 2 0 29 6 1 0 30 25 2 0 30 8 1 0 31 1 1 0 32 2 1 0 33 3 1 0 34 4 1 0 35 6 1 0 36 7 1 0 37 9 1 0 38 11 1 0 39 11 1 0 40 11 1 0 41 13 1 0 42 15 1 0 43 17 1 0 44 22 1 0 45 24 1 0 46 24 1 0 47 26 1 0 48 27 1 0 49 28 1 0 50 29 1 0 M END > (2281) PF9_3HR1_A_999 > (2281) -790537.5838344933 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -3.6111 0.6802 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 0.2127 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -1.0960 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -2.6289 1.2376 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -3.4176 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -1.2135 0.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -2.5106 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -2.7594 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -1.7060 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -3.9560 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 -4.0714 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -2.9964 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -1.7853 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -0.6924 -0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 0.6227 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 1.3188 0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 2.5657 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 1.2407 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.6905 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 1.2769 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 0.8057 -1.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -0.4250 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 -0.7867 -2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 2.5092 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 3.1618 1.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 3.1072 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 2.4911 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.9264 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 4.0702 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 4.2357 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 0.9729 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 0.0874 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 0.9350 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -4.4863 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -0.8127 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -4.7826 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -5.0042 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -3.0858 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -0.8963 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 3.1144 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -0.2044 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -1.2020 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.3229 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -0.0113 -3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -1.7309 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -0.8761 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 4.0529 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 4.9551 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 3.9287 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 5.0616 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 4.4326 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 3.3210 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 2 0 7 6 1 0 7 5 2 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 9 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 18 1 0 25 24 1 0 25 17 2 0 26 24 2 0 27 26 1 0 27 20 2 0 28 27 1 0 29 28 1 0 30 29 1 0 31 1 1 0 32 2 1 0 33 2 1 0 34 5 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 14 1 0 40 17 1 0 41 19 1 0 42 22 1 0 43 22 1 0 44 23 1 0 45 23 1 0 46 23 1 0 47 26 1 0 48 29 1 0 49 29 1 0 50 30 1 0 51 30 1 0 52 30 1 0 M END > (2282) PFE_1KZ8_A_738 > (2282) -1063898.574932533 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.0582 -1.7413 0.8314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -0.7165 -0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1918 0.6910 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.9432 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 1.6302 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 -0.8522 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -0.4984 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 0.8017 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 -1.4569 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 1.1492 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -1.1282 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 0.1755 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 0.5057 0.6097 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -1.5674 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -1.7003 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 2.5106 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -0.8487 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.8873 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -0.1948 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 1.5518 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 -2.4715 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 2.1553 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -1.8642 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 12 11 1 0 12 10 2 0 13 12 1 0 14 1 1 0 15 1 1 0 16 5 1 0 2 17 1 6 18 6 1 0 19 6 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 11 1 0 M END > (2283) PFF_3F3C_A_601 > (2283) -410700.8052980774 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.0361 -0.5380 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 0.1283 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.1295 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 -1.0600 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -1.7510 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -1.4681 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -1.2301 1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -2.0474 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -2.8330 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -2.6835 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -2.0554 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -1.1603 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 0.1963 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 0.6090 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 0.0890 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 0.5535 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 1.5956 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 2.1721 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 1.7024 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 2.1588 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 3.1794 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -0.0133 -2.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 0.4277 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 1.3887 -1.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 1.9607 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -0.3086 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 0.8528 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 0.3725 2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -1.9865 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -3.5267 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -3.2490 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -1.6583 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -3.0659 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 -1.1778 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -1.5256 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -0.7128 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 2.9681 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.8672 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 4.0973 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 3.3678 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -0.0314 -2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 2.7420 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 21 20 1 0 22 16 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 17 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 6 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 12 1 0 36 15 1 0 37 18 1 0 38 21 1 0 39 21 1 0 40 21 1 0 41 23 1 0 42 25 1 0 M END > (2284) PFK_3QPN_A_999 > (2284) -682614.9437283834 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 3.7357 1.5099 -0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -1.5672 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 2.6598 0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 1.3459 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 0.5276 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 3.0876 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 2.2308 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -0.9240 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -2.1814 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 0.9894 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -2.7895 -1.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -1.2714 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -0.6115 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -0.3010 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 1.1160 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 0.3758 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 -0.9612 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -0.8157 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 2.1279 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 2.3485 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 1.5864 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.8454 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 1.9889 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 0.0778 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 -0.3577 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -2.0099 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -1.5907 0.8413 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -2.1175 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -0.8874 -0.1184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.7513 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 -1.6957 0.5804 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 -2.6077 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 4.0928 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 1.9503 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 3.2967 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -0.4420 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -2.7308 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 -1.4942 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 2.1629 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 0.8177 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -1.2711 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 3.4265 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 0.5219 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.9223 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 2.9090 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 1.2799 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 0.9435 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 2.6017 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -0.0505 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -0.4076 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 0.3845 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 -2.2742 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -3.6459 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 1 0 6 3 2 0 7 1 1 0 9 8 2 0 10 4 2 0 11 9 1 0 14 10 1 0 14 8 1 0 15 5 1 0 16 15 2 0 17 16 1 0 17 2 2 0 18 5 2 0 18 2 1 0 19 10 1 0 19 6 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 1 1 0 23 20 1 0 23 7 1 0 24 13 1 0 24 1 1 0 25 13 1 0 25 12 2 0 26 12 1 0 27 26 1 0 27 13 2 0 28 11 2 0 29 28 1 0 29 14 2 0 30 28 1 0 31 17 1 0 32 2 1 0 33 6 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 9 1 0 38 12 1 0 39 15 1 0 40 16 1 0 41 18 1 0 42 20 1 0 43 21 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 23 1 0 48 23 1 0 49 24 1 0 50 24 1 0 51 25 1 0 52 30 1 0 53 30 1 0 M END > (2285) PFO_4TN6_A_401 > (2285) -885337.1718414179 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -2.5887 2.7737 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 0.9615 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.8373 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 1.9101 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 1.8155 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 0.6548 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -0.4086 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -0.3221 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -2.2243 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -3.6050 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -4.2192 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -3.4477 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 3.1377 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 2.1104 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 2.2292 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 0.7553 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 -0.7411 0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 0.5025 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 1.5450 0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -2.0683 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 0.0169 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -1.4424 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -0.6923 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -1.0464 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 0.5966 -0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 3.5722 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1469 2.8117 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 2.6502 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 0.5811 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -1.3103 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -1.1467 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 -1.7435 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -4.2012 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -5.2963 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.9239 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -1.5031 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -1.4640 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8832 -1.3716 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 -0.8240 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 -0.4803 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 -2.1122 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 1.1950 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 1 2 0 14 13 1 0 15 14 1 0 15 2 1 0 16 14 2 0 18 17 1 0 18 16 1 0 19 18 2 0 19 1 1 0 20 12 1 0 21 16 1 0 21 2 2 0 22 21 1 0 22 20 2 0 22 9 1 0 24 23 1 0 24 17 1 0 25 23 1 0 26 1 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 17 1 0 37 20 1 0 38 23 1 0 39 23 1 0 40 24 1 0 41 24 1 0 42 25 1 0 M END > (2286) PFQ_2BRB_A_1277 > (2286) -682635.58198387 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -2.5892 2.7728 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 0.9616 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 0.8378 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 1.9122 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 1.8182 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 0.6564 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 -0.4088 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.3228 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -2.0678 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -3.4472 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -4.2192 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -3.6057 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 3.1371 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 2.1099 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 2.2291 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.7548 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 -0.7425 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 0.5015 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 1.5439 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -2.2250 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 0.0167 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -1.4426 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -0.6907 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 -1.0486 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 0.5979 0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 3.5710 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.8147 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 2.6542 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 0.5830 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 -1.3114 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -1.1488 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 -1.4630 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -3.9229 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 -5.2963 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -4.2023 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -1.5041 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -1.7447 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -0.8195 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -1.3700 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 -2.1153 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 -0.4856 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.1956 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 1 2 0 14 13 1 0 15 14 1 0 15 2 1 0 16 14 2 0 18 17 1 0 18 16 1 0 19 18 2 0 19 1 1 0 20 12 1 0 21 16 1 0 21 2 2 0 22 21 1 0 22 20 2 0 22 9 1 0 24 23 1 0 24 17 1 0 25 23 1 0 26 1 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 12 1 0 36 17 1 0 37 20 1 0 38 23 1 0 39 23 1 0 40 24 1 0 41 24 1 0 42 25 1 0 M END > (2287) PFQ_3K5U_A_1001 > (2287) -682633.0958924729 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8001 -0.5525 -0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -1.1695 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -1.3662 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.8531 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -0.3693 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.4021 -0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -0.4477 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 0.8328 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -0.8948 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 0.8381 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -0.7151 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 1.8676 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -0.1447 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -2.0942 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.5554 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 0.3239 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 1.5995 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 1.0761 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 1.8207 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -2.2587 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -1.6982 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 1.4131 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.3084 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 1.2039 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -1.7095 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 2.8615 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -0.5574 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -2.5468 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 2.4833 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 0.1350 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 2.3943 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 1.3680 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 2 0 7 3 1 0 8 7 2 0 8 4 1 0 9 5 2 0 10 5 1 0 11 7 1 0 12 8 1 0 13 9 1 0 14 9 1 0 15 10 2 0 16 11 2 0 17 16 1 0 17 12 2 0 18 15 1 0 18 13 2 0 19 18 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 17 1 0 32 19 1 0 M END > (2288) PFT_3K99_C_901 > (2288) -539951.0862432724 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8001 0.5533 -0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 1.1699 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 1.3673 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 -0.8524 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 0.3694 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 2.4026 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 0.4483 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -0.8324 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 0.8952 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.8388 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 0.7154 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -1.8678 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 0.1445 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 2.0955 1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.5569 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -0.3241 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -1.6000 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -1.0774 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -1.8228 0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.7007 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 2.2589 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -1.3084 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 -1.4116 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 -1.2051 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 1.7100 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -2.8619 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 0.5575 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 2.5480 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -2.4857 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -0.1356 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 -2.3952 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -1.3695 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 2 0 7 3 1 0 8 7 2 0 8 4 1 0 9 5 2 0 10 5 1 0 11 7 1 0 12 8 1 0 13 9 1 0 14 9 1 0 15 10 2 0 16 11 2 0 17 16 1 0 17 12 2 0 18 15 1 0 18 13 2 0 19 18 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 4 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 17 1 0 32 19 1 0 M END > (2289) PFT_4MP7_A_501 > (2289) -539950.0846235183 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 1.2114 -0.8714 0.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 0.0080 0.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9143 1.4391 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 1.8085 0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 1.3603 -0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 0.4925 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 0.9305 -0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -0.8450 -0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -1.4189 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -2.6324 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -0.4470 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 0.8914 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -0.0805 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -0.4363 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -1.8575 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -0.3066 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 2.1428 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 1.4487 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 2.7755 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 0.2976 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 1.8977 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -1.4939 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 0.1491 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 2 0 11 9 1 0 11 1 1 0 12 11 2 0 12 5 1 0 12 4 1 0 13 2 1 0 14 13 2 0 15 1 1 0 2 16 1 1 17 3 1 0 18 3 1 0 19 4 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 13 1 0 M END > (2290) PH2_1NBU_B_320 > (2290) -437300.45093663177 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2120 -0.8703 0.8452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 0.0092 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9147 1.4404 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.8093 0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 1.3601 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 0.4919 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.9294 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.8455 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -1.4188 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -2.6322 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 -0.4464 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 0.8918 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 -0.0806 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 -0.4388 -1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -1.8565 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -0.3050 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 1.4506 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 2.1441 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 2.7762 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.2961 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 1.8966 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -1.4948 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 0.1502 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 2 0 11 9 1 0 11 1 1 0 12 11 2 0 12 5 1 0 12 4 1 0 13 2 1 0 14 13 2 0 15 1 1 0 2 16 1 1 17 3 1 0 18 3 1 0 19 4 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 13 1 0 M END > (2291) PH2_3ILO_A_181 > (2291) -437297.3069371245 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1592 0.0891 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -0.3192 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.0119 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -1.3263 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 -1.0078 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 1.3184 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 0.3173 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 -0.7050 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -0.6415 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.2973 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 1.7913 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -2.3632 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -1.7989 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 2.3544 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.5658 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.7039 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -0.1139 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -1.6069 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 2 0 6 3 1 0 7 6 2 0 7 5 1 0 8 2 1 0 8 1 1 0 9 1 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 9 1 0 18 9 1 0 M END > (2292) PHU_3SJQ_D_1 > (2292) -286546.0286427447 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1594 0.0891 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -0.3191 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.0119 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -1.3262 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -1.0079 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 1.3184 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 0.3171 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 -0.7049 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -0.6416 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.2973 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 1.7915 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -2.3632 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -1.7989 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 2.3544 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.5656 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -1.7038 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 -0.1143 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -1.6069 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 2 0 6 3 1 0 7 6 2 0 7 5 1 0 8 2 1 0 8 1 1 0 9 1 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 9 1 0 18 9 1 0 M END > (2293) PHU_3TZS_C_186 > (2293) -286546.0008316379 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1593 -0.0891 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 0.3192 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 1.3263 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -1.0119 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -1.3184 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 1.0078 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 -0.3172 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 0.7048 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 0.6417 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -1.2972 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 2.3631 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.7913 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -2.3543 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 1.7989 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -0.5656 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 1.7038 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 0.1135 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 1.6057 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 2 0 6 3 1 0 7 6 2 0 7 5 1 0 8 2 1 0 8 1 1 0 9 1 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 9 1 0 18 9 1 0 M END > (2294) PHU_4G27_R_1006 > (2294) -286545.97341064503 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.1593 0.0891 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.3192 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 1.0119 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -1.3263 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.0078 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 1.3184 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 0.3172 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -0.7049 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -0.6416 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 1.2973 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 1.7914 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -2.3632 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -1.7988 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 2.3544 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.5656 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -1.7038 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 -0.1137 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 -1.6068 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 2 0 6 3 1 0 7 6 2 0 7 5 1 0 8 2 1 0 8 1 1 0 9 1 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 9 1 0 18 9 1 0 M END > (2295) PHU_4I6Q_A_1201 > (2295) -286545.672504286 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1594 0.0891 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -0.3191 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -1.3263 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.0119 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 1.3184 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -1.0079 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 0.3172 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -0.7048 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -0.6416 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 1.2973 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -2.3631 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 1.7913 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 2.3544 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -1.7989 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.5655 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -1.7038 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -0.1140 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -1.6069 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 4 2 0 6 3 1 0 7 6 2 0 7 5 1 0 8 2 1 0 8 1 1 0 9 1 1 0 10 1 2 0 11 3 1 0 12 4 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 9 1 0 18 9 1 0 M END > (2296) PHU_5LWM_A_1202 > (2296) -286545.7058985147 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.1574 1.2214 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 -0.0200 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -1.1719 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -1.0843 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 0.1617 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 1.3104 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 0.3202 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 -0.6600 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.5027 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 0.7446 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.8400 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.3153 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 -1.5548 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.6434 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.2208 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -2.3699 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 2.3765 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 2.0440 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8514 -0.1145 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -1.9935 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 2.2901 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.3515 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -1.6912 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 1.6536 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -2.4385 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -2.6184 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 0.7184 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -3.0868 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 2.1720 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 2.7630 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 11 1 0 19 2 1 0 20 4 1 0 21 6 1 0 22 7 1 0 23 8 1 0 24 10 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 30 18 1 0 M END > (2297) PIT_5U97_C_602 > (2297) -528483.4847665799 $$$$ RDKit 3D 49 53 0 0 0 0 0 0 0 0999 V2000 1.5823 -1.8644 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -0.7273 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -1.7752 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -2.9444 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -1.7237 -1.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.5041 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -2.1467 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.7735 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -2.6067 2.1831 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -1.9548 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -2.6349 0.3702 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 -0.7611 1.3477 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -0.7008 -0.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.9138 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.1545 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 -0.8322 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -2.7118 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 -0.5951 -0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 0.4828 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 2.6520 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 1.7928 -1.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.4572 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -0.4802 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 3.8539 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 2.3361 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 3.5889 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 3.8144 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 2.7371 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 1.7774 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.6216 1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 0.4199 2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 1.3550 2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 2.5354 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -3.8614 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -0.7451 -2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 0.1649 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -2.8549 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -1.9634 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 1.0216 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 0.4807 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -3.5994 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -2.9682 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 2.0906 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 4.3069 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 4.6486 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -0.0938 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -0.4761 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 1.1588 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 3.2787 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 3 1 0 6 5 1 0 10 9 1 0 10 1 1 0 11 10 1 0 12 10 1 0 13 3 2 0 13 2 1 0 14 4 2 0 14 3 1 0 15 6 1 0 16 15 1 0 16 7 1 0 17 7 1 0 17 5 1 0 18 16 2 0 19 8 2 0 19 2 1 0 20 8 1 0 21 20 1 0 22 21 1 0 22 19 1 0 23 22 2 0 24 20 2 0 25 8 1 0 26 25 2 0 27 26 1 0 28 27 1 0 29 28 2 0 29 25 1 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 4 1 0 35 6 1 0 36 6 1 0 37 7 1 0 38 7 1 0 39 15 1 0 40 15 1 0 41 17 1 0 42 17 1 0 43 21 1 0 44 26 1 0 45 27 1 0 46 30 1 0 47 31 1 0 48 32 1 0 49 33 1 0 M END > (2298) PJC_3PJC_A_800 > (2298) -1034224.6565255983 $$$$ RDKit 3D 48 48 0 0 0 0 0 0 0 0999 V2000 -0.1499 1.0515 -1.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 0.8536 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 2.0012 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -0.4293 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 -0.6315 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -1.4340 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -2.7541 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 -1.1710 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 0.0843 -1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.3095 0.3673 P 0 0 1 0 0 5 0 0 0 0 0 0 -2.5389 -2.5990 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -2.3588 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 0.2123 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -0.8107 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -0.5359 1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 1.0362 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -1.4357 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -2.1197 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -1.0825 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 1.4471 2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 1.6223 1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 2.8384 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 2.9087 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 3.7731 0.7238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 2.0231 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 1.6436 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 2.6438 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 2.5968 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -3.2349 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -3.4047 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 0.3384 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 -3.4364 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -1.4264 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -3.2075 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.3165 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 0.2227 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 0.2883 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -2.7976 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.7139 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -1.0419 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 -1.1523 3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 1.3579 3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 2.3491 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.9668 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 3.8498 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 2.2488 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 4.6254 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -0.4381 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 1 1 0 11 7 1 0 12 11 1 0 14 10 1 0 15 10 2 0 10 16 1 6 17 10 1 0 18 17 1 0 18 8 1 0 19 13 1 0 19 12 1 0 20 13 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 22 2 0 25 1 1 0 26 3 1 0 27 3 1 0 28 3 1 0 29 7 1 0 30 7 1 0 31 9 1 0 32 11 1 0 33 5 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 20 1 0 43 20 1 0 44 21 1 0 45 23 1 0 46 23 1 0 47 24 1 0 48 14 1 0 M CHG 2 1 1 16 -1 M END > (2299) PL2_2NVA_E_2005 > (2299) -942548.5081129435 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 -2.8424 -1.5087 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -1.5570 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -0.1957 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3730 -0.2093 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 0.8532 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 0.8784 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 2.0204 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 2.1777 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 0.9640 -0.1849 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6426 -0.3225 0.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0806 -0.4457 -0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2128 -1.5652 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.4622 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -0.2236 -0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4732 0.9913 0.3796 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3676 2.1811 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 1.6858 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 0.1649 0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5390 -0.3628 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 -0.8493 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 -0.5955 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -1.8579 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -0.2197 -0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -2.4935 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -1.2921 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 -2.3123 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 -1.8372 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 0.0704 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -0.4361 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 1.8367 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 0.6181 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 2.9293 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 2.3253 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 3.0801 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 0.9972 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -0.2363 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.7325 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -2.4405 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -2.3721 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -1.3982 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 0.9577 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 3.0731 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 2.4181 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 2.1861 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 1.8727 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -0.0419 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 0.4021 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -1.3306 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -0.2878 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -0.7525 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -0.2072 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -1.8827 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -2.4311 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 -2.4598 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 -1.5799 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 6 11 20 1 6 21 18 1 0 22 21 1 0 23 21 2 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 3 28 1 1 29 4 1 0 30 5 1 0 31 5 1 0 32 7 1 0 33 8 1 0 34 8 1 0 9 35 1 6 10 36 1 1 37 12 1 0 38 12 1 0 39 13 1 0 40 13 1 0 15 41 1 1 42 16 1 0 43 16 1 0 44 17 1 0 45 17 1 0 18 46 1 1 47 19 1 0 48 19 1 0 49 19 1 0 50 20 1 0 51 20 1 0 52 20 1 0 53 22 1 0 54 22 1 0 55 22 1 0 M END > (2300) PLO_4J6B_B_503 > (2300) -609091.046594546 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.7032 -1.1979 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -1.2010 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 0.0016 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 1.1995 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 1.1993 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -0.0016 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -0.0032 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -1.2295 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 1.2339 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 0.0004 0.2254 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0387 -0.0020 -0.4923 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -2.1333 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -2.1358 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 0.0028 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 2.1362 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 2.1328 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.8957 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.9048 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 2 1 0 7 6 1 0 10 9 2 0 10 8 2 0 10 7 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 7 1 0 18 7 1 0 M END > (2301) PMF_6MA8_A_604 > (2301) -577215.3269563449 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 1.0998 -1.0367 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4169 -1.7303 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1015 -0.9324 0.6932 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2562 0.5392 0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8912 1.0968 -0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9991 2.5331 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -0.7770 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -0.1377 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 0.1951 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -0.1041 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -0.7319 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -1.0663 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 0.2404 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -1.1571 0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -1.8318 -1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -1.4780 1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 1.3090 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 0.2885 -1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 3.4523 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 -0.0285 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 0.7762 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -1.5190 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -2.7513 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 -0.9750 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.5880 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 1.0963 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 2.8026 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 2.5800 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 0.1176 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 0.6908 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -0.9484 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -1.5554 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -1.0238 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -1.8121 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 0.7639 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 3.1296 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 10 1 0 14 7 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 18 1 1 0 19 6 1 0 20 13 2 0 21 13 1 0 1 22 1 6 2 23 1 1 3 24 1 1 4 25 1 6 5 26 1 1 27 6 1 0 28 6 1 0 29 8 1 0 30 9 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 16 1 0 35 17 1 0 36 19 1 0 M CHG 2 13 1 21 -1 M END > (2302) PNA_5GGJ_B_301 > (2302) -705013.112628258 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -3.5925 1.6620 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 0.7186 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 1.1003 -1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 -0.7382 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -1.7082 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -2.7440 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -2.1430 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -1.1785 0.7667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 0.1703 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 0.5258 1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 1.0102 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 2.3736 0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 3.3159 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 2.6012 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.5050 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 0.5038 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -0.8313 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -1.3176 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 -1.7177 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -2.9176 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 2.6627 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 1.3094 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 1.6963 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.8551 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -0.9267 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -1.1232 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -2.2416 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -3.4181 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -3.3357 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -2.9439 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -1.6042 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 3.2645 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 3.0588 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 4.3204 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 3.5843 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -2.3982 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.8505 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -1.0637 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 16 11 2 0 17 16 1 0 18 17 1 0 19 17 1 0 19 8 1 0 20 19 2 0 21 1 1 0 22 1 1 0 23 1 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 13 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 18 1 0 37 18 1 0 38 18 1 0 M END > (2303) PNX_2A3C_A_1434 > (2303) -597147.7505142614 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -3.5927 1.6621 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.7191 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 1.1011 1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -0.7378 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -1.7076 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -2.7433 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -2.1424 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -1.1783 -0.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.1706 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 0.5266 -1.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 1.0101 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 2.3734 -0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 3.3160 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 2.6007 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 1.5042 0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.5033 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.8320 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -1.3191 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -1.7180 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -2.9179 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 2.6625 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 1.6972 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 1.3084 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -0.9268 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -0.8544 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -2.2409 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.1224 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -3.3347 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -3.4178 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -1.6033 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -2.9434 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 3.0597 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.2640 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 4.3205 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 3.5836 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.3971 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.0847 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -0.8357 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 16 11 2 0 17 16 1 0 18 17 1 0 19 17 1 0 19 8 1 0 20 19 2 0 21 1 1 0 22 1 1 0 23 1 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 5 1 0 28 6 1 0 29 6 1 0 30 7 1 0 31 7 1 0 32 13 1 0 33 13 1 0 34 13 1 0 35 14 1 0 36 18 1 0 37 18 1 0 38 18 1 0 M END > (2304) PNX_3ARU_A_606 > (2304) -597148.0280638923 $$$$ RDKit 3D 40 39 0 0 0 0 0 0 0 0999 V2000 -1.6772 -0.5389 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -2.5121 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 1.5625 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -0.7065 -1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 0.8305 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -1.1060 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -1.7890 -0.8339 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 -1.6610 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -1.1715 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -0.3367 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 2.0207 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 2.6560 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 0.7908 0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 1.4547 -1.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 1.6174 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 0.1463 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 -0.1664 -0.9838 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9822 1.0257 -0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -1.1066 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.6661 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -3.1298 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -2.9732 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -2.4804 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.2830 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -1.3750 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -2.4958 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -1.7612 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 -1.9366 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -0.2214 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -1.4186 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -0.3349 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -0.2033 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 1.2098 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 2.7788 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 3.4338 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 3.1024 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 0.8114 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.0642 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -0.6705 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 1.2788 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 6 2 1 0 6 1 1 0 8 7 1 0 9 6 1 0 10 8 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 13 1 0 15 12 1 0 15 3 2 0 16 14 1 0 16 4 2 0 17 16 1 0 17 6 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 2 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 8 1 0 28 9 1 0 29 9 1 0 30 9 1 0 31 10 1 0 32 10 1 0 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 14 1 0 17 39 1 6 40 18 1 0 M END > (2305) PNY_3ND7_B_502 > (2305) -779168.3923761932 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.6559 -0.8416 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -1.5380 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -0.8791 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 0.4957 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 1.2018 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 0.5369 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 1.3293 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 0.7396 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.1874 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.0817 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 0.1171 -1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -1.3824 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -2.6092 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -1.4312 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 1.0208 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 2.2724 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 0.1926 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 1.5751 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -0.4337 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.8642 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 1 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 5 1 0 17 8 1 0 18 8 1 0 19 11 1 0 20 11 1 0 M END > (2306) PO6_4O08_B_301 > (2306) -323686.0299711172 $$$$ RDKit 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -0.8674 -0.0286 -1.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 0.4671 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.4180 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -1.6305 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -2.0444 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -1.2167 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -0.3415 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -1.4721 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -2.2808 0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 0.8028 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 1.4775 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 2.3577 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 1.8963 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 0.5955 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 -0.5071 2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.4575 1.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 1.5188 -1.8234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -1.5210 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -3.3104 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 0.7736 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 1.6635 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 2.3391 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 -1.6974 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 0.1671 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 1.5523 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 0.6982 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 2.0760 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 3.3914 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 2.3464 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 1.8043 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 2.6482 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -0.9216 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -1.2966 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -0.1262 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -3.4037 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -4.1240 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -3.3411 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 1.3535 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.3864 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 2.4204 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 1.0605 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 3.0159 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 2.9087 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 1.6045 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 9 4 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 2 2 0 18 6 2 0 19 5 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 8 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 13 1 0 32 15 1 0 33 15 1 0 34 15 1 0 35 19 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 21 1 0 41 21 1 0 42 22 1 0 43 22 1 0 44 22 1 0 M END > (2307) POY_3ARX_A_606 > (2307) -646520.7467009716 $$$$ RDKit 3D 46 50 0 0 0 0 0 0 0 0999 V2000 -2.6064 -3.9038 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -4.6150 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -2.5037 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.7924 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -0.3908 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -1.4303 -0.0506 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.0264 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 1.3036 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 1.4836 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 2.4303 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 3.6909 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 3.8574 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -2.5292 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -3.9490 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -4.6033 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -3.9679 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -1.8877 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.6156 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -2.0330 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -0.6967 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 0.3218 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -0.3427 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 0.9847 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 1.9947 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.6331 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.8846 -0.0837 S 0 0 0 0 0 6 0 0 0 0 0 0 2.3402 4.0985 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 2.3274 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 3.1508 -1.7483 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 2.7469 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -4.3962 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -5.6944 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 0.3098 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 0.6202 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 2.3248 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 4.5509 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 4.8459 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -5.6856 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 -2.7052 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 0.0841 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 -1.1202 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 1.2327 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 3.0377 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 2.8304 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 4.1140 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 2.8660 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 1 0 7 5 2 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 4 1 0 14 13 2 0 14 2 1 0 15 14 1 0 16 15 2 0 17 13 1 0 18 17 2 0 18 16 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 22 2 0 24 23 1 0 25 24 2 0 25 21 1 0 26 25 1 0 27 26 2 0 28 26 2 0 29 26 1 0 30 12 2 0 30 9 1 0 31 1 1 0 32 2 1 0 33 5 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 12 1 0 38 15 1 0 39 19 1 0 40 21 1 0 41 22 1 0 42 23 1 0 43 24 1 0 44 29 1 0 45 29 1 0 46 30 1 0 M END > (2308) PQC_3QGY_A_1 > (2308) -1264327.5178989368 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.1002 0.1175 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -0.9786 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 1.3637 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -0.0362 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -0.7820 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -2.2370 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 1.5521 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 0.4701 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -0.2075 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 1.0417 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 2.2080 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -0.8985 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.8491 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -1.6312 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -2.9934 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -2.4397 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 2.5346 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 0.5984 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.0545 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -0.4252 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.2657 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 1.8980 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 0.8976 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 1 0 7 3 2 0 8 7 1 0 8 5 2 0 9 4 1 0 10 9 1 0 11 3 1 0 12 4 1 0 13 4 1 0 14 5 1 0 15 6 1 0 16 6 1 0 17 7 1 0 18 8 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 10 1 0 M END > (2309) PRY_1OWY_A_406 > (2309) -254660.01022054473 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 0.4908 1.7821 -0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 0.5337 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.5065 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -0.2592 0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 1.0131 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 2.0316 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 0.2507 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -0.1444 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.5557 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 1.0096 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -1.7739 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -2.7669 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 1.1853 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 3.0694 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.5710 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 1.1462 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.0020 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -0.8424 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 0.2710 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 -1.4002 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 1.8730 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 0.7205 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 1.3056 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -3.7189 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -2.7339 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -2.6188 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 3 1 0 12 11 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2310) PRZ_1YP6_A_203 > (2310) -336643.94846934394 $$$$ RDKit 3D 26 26 0 0 0 0 0 0 0 0999 V2000 0.4946 1.7829 -0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 0.5355 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 -0.5070 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -0.2628 0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.0086 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 2.0292 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 0.2559 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -0.1433 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -0.5490 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 1.0059 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -1.7733 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -2.7686 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 1.1782 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 3.0664 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -0.5626 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 1.1539 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -1.0044 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 -1.3892 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 -0.8402 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 0.2818 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 0.7146 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 1.2961 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 1.8736 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -2.6200 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -3.7192 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -2.7395 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 3 1 0 12 11 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 7 1 0 17 8 1 0 18 9 1 0 19 9 1 0 20 9 1 0 21 10 1 0 22 10 1 0 23 10 1 0 24 12 1 0 25 12 1 0 26 12 1 0 M END > (2311) PRZ_2NND_A_300 > (2311) -336643.7844254063 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 0.6222 -0.7268 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -1.1541 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 -1.7812 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -0.8496 0.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.1796 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -1.8579 -0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -1.1295 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -0.8788 -0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -1.8907 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.5132 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 1.5639 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -0.3609 2.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -0.7641 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -2.2650 -1.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 -0.3430 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 1.0264 0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 1.4723 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 1.9237 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 1.3681 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 2.0769 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.4971 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 1.7977 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 1.0594 -1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 0.1066 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -1.0786 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -2.2127 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.2217 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -2.7732 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -0.7931 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 -0.3333 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 1.1430 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 2.0714 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 1.1149 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 2.3583 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 1.3311 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 2 0 6 3 1 0 7 4 2 0 8 5 1 0 9 7 1 0 11 10 2 0 12 1 2 0 13 5 1 0 13 1 1 0 14 9 2 0 14 3 1 0 15 7 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 22 10 1 0 23 10 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 18 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M CHG 2 14 1 23 -1 M END > (2312) PT1_1TX0_A_283 > (2312) -687490.3041743336 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 0.6226 0.7278 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 1.1543 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 1.7805 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 0.8505 -0.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 1.1788 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 1.8566 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 1.1298 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 0.8770 0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 1.8901 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -1.5135 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -1.5644 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 0.3627 -2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 0.7645 -1.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 2.2640 1.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 0.3439 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.0254 -0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -1.4719 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.9224 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -1.3689 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -2.0761 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -1.4982 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -1.7980 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -1.0593 1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -0.1091 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 1.0762 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 2.2117 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 0.2234 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 2.7715 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4492 0.7948 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 0.3337 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -1.1411 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -2.0692 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.1163 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -2.3568 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -1.3331 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 2 0 6 3 1 0 7 4 2 0 8 5 1 0 9 7 1 0 11 10 2 0 12 1 2 0 13 5 1 0 13 1 1 0 14 9 2 0 14 3 1 0 15 7 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 22 10 1 0 23 10 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 18 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M CHG 2 14 1 23 -1 M END > (2313) PT1_3TR9_C_1001 > (2313) -687489.6913139533 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 0.6222 0.7288 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1550 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 1.7809 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 0.8506 0.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.1795 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 1.8571 -0.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.1294 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 0.8775 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 1.8895 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -1.5139 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -1.0611 -1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.3641 2.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 0.7655 1.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 2.2639 -1.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 0.3430 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -1.0260 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -1.4723 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -1.3697 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -1.9224 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -1.4990 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -2.0760 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -1.7984 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -1.5635 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -0.1085 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 1.0767 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.2106 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 0.2240 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 2.7712 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 0.3321 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.7938 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.1413 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -1.1176 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -2.0689 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.3344 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -2.3564 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 2 0 6 3 1 0 7 4 2 0 8 5 1 0 9 7 1 0 11 10 2 0 12 1 2 0 13 5 1 0 13 1 1 0 14 9 2 0 14 3 1 0 15 7 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 22 10 1 0 23 10 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 18 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M CHG 2 14 1 23 -1 M END > (2314) PT1_5U10_A_302 > (2314) -687489.4177720824 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.6225 0.7276 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 1.1543 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.7807 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.8502 -0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 1.1791 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 1.8569 0.7152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 1.1297 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 0.8773 0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 1.8901 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -1.5134 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 -1.5637 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 0.3623 -2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.7647 -1.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 2.2641 1.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 0.3437 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -1.0257 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.4720 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -1.3682 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.9232 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -1.4973 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -2.0767 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -1.7978 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.0600 1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -0.1087 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.0765 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 2.2117 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 0.2232 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.7716 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 0.3340 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 0.7943 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -1.1421 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.1152 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -2.0706 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -1.3318 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -2.3579 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 6 5 2 0 6 3 1 0 7 4 2 0 8 5 1 0 9 7 1 0 11 10 2 0 12 1 2 0 13 5 1 0 13 1 1 0 14 9 2 0 14 3 1 0 15 7 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 22 10 1 0 23 10 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 18 1 0 33 19 1 0 34 20 1 0 35 21 1 0 M CHG 2 14 1 23 -1 M END > (2315) PT1_6PZ2_A_310 > (2315) -687489.5113234862 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 0.3051 0.8295 2.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 1.2008 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 1.4962 0.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 1.3527 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 0.5901 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 1.2234 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 0.5689 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -0.7085 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -1.3547 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -2.6529 -1.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -0.7120 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -1.4533 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.3479 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 1.7180 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 2.0151 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 1.8940 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 1.8588 -1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 1.4779 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -0.0143 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 -0.9195 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 -1.6769 -0.7584 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -2.4053 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -2.0876 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -1.2395 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 2.3486 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 0.8483 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 2.2317 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 1.0611 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 -1.2205 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -2.9265 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -2.9626 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 -2.4853 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.4545 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -1.0106 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 1.1090 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 2.3245 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 2.0980 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 1.7254 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 2.0788 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -0.1634 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -0.2435 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -3.0231 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -2.4373 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.8797 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 11 5 1 0 12 11 1 0 13 2 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 3 1 0 17 14 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 24 20 2 0 25 4 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 15 1 0 37 16 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 22 1 0 43 23 1 0 44 24 1 0 M END > (2316) PT6_4CV1_G_1260 > (2316) -875356.0837480457 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 -0.3056 -0.8234 -2.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -1.1985 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -1.4970 -0.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -1.3511 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -0.5887 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -1.2216 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 -0.5675 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 0.7092 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 1.3550 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 2.6525 1.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 0.7128 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.4541 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -1.3472 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -1.7217 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -2.0226 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -1.8998 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 -1.8637 1.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 -1.4784 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 0.0140 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 0.9197 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.6780 0.7574 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 2.4070 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 2.0883 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 1.2397 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -0.8452 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -2.3461 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.2294 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 -1.0593 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 1.2210 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 2.9252 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 2.9617 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 2.4861 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 1.0115 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 1.4556 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 -1.1056 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -2.3361 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -2.1063 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -2.0788 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -1.7232 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 0.2410 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 0.1654 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 3.0257 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 2.4382 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 0.8792 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 9 2 0 11 5 1 0 12 11 1 0 13 2 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 3 1 0 17 14 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 24 20 2 0 25 4 1 0 26 4 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 12 1 0 35 13 1 0 36 15 1 0 37 16 1 0 38 18 1 0 39 18 1 0 40 19 1 0 41 19 1 0 42 22 1 0 43 23 1 0 44 24 1 0 M END > (2317) PT6_4CV2_A_1259 > (2317) -875356.1088391353 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -0.9866 -1.3282 0.9531 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2878 -1.4361 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -2.3182 -0.1206 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 0.1142 1.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3011 0.1975 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 1.0088 1.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3485 2.3203 1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 0.9685 0.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0642 1.8583 -0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -0.4986 -0.4753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9018 -0.2309 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -0.7359 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -2.2387 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -1.6457 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -0.1998 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 0.1786 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 1.5002 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 2.4598 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 2.0955 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.7747 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -1.8322 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 0.4584 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 1.1181 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 0.6476 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 2.7832 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 1.3774 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 1.3869 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -0.7515 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -0.8307 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -0.2198 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.8124 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -3.2622 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.6329 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -2.2203 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -1.7441 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 -0.5667 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 1.7747 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.4892 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 2.8428 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 0.4923 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 2 1 0 12 11 1 0 12 10 1 0 13 3 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 1 21 1 1 4 22 1 6 23 5 1 0 6 24 1 1 25 7 1 0 8 26 1 1 27 9 1 0 10 28 1 6 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 14 1 0 36 16 1 0 37 17 1 0 38 18 1 0 39 19 1 0 40 20 1 0 M END > (2318) PTQ_3OGV_A_1024 > (2318) -828633.5111964771 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 1.9021 3.7559 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 0.9769 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 0.5407 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 1.1959 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 0.4382 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 0.0409 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -0.8145 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -0.7985 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -1.4783 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 -2.7610 -0.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -1.1478 -1.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -0.0793 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 1.4025 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 0.1623 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -0.9637 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 1.4907 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 0.3642 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 -0.8786 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 1.0244 1.5440 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -1.9285 1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 2.4697 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -3.2092 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 3.8462 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 4.0143 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 4.4403 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 1.8825 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 0.9319 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -0.8458 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -3.2507 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -3.1655 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.9067 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 2.4352 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 0.4298 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -3.2531 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -3.8811 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -3.5210 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 7 5 2 0 8 3 1 0 9 8 2 0 9 7 1 0 10 9 1 0 11 8 1 0 12 11 2 0 12 6 1 0 12 2 1 0 14 13 2 0 14 6 1 0 15 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 15 2 0 19 5 1 0 20 18 1 0 21 13 1 0 21 1 1 0 22 20 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 6 1 0 28 6 1 0 29 10 1 0 30 10 1 0 31 15 1 0 32 16 1 0 33 17 1 0 34 22 1 0 35 22 1 0 36 22 1 0 M END > (2319) PU2_1UYG_A_1224 > (2319) -669384.6406517983 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 2.5993 -3.1121 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -2.6758 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -1.8110 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.2896 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -0.3106 0.8964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 -0.6043 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -1.7994 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -1.7101 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -0.6215 -0.9348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 0.6299 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2401 0.5764 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 1.6779 -1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 1.6473 0.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 1.0608 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.7985 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 1.4817 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 1.6447 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 1.3077 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 0.9954 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 0.6527 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 0.7952 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.4680 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.0704 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 -2.2428 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -3.7254 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -3.6920 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.1040 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -3.5554 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -2.3854 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -0.9614 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -0.8347 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -2.1156 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -2.6487 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 2.5767 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 1.5707 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 1.5485 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 2.8627 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 2.0294 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 1.4226 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 0.8752 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 0.2725 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 0.6353 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -1.0103 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5289 -0.2630 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 6 1 0 11 10 2 0 11 9 1 0 12 11 1 0 13 10 1 0 14 13 2 0 14 5 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 21 1 0 23 22 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 8 1 0 34 12 1 0 35 12 1 0 36 15 1 0 37 15 1 0 38 17 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 23 1 0 43 23 1 0 44 23 1 0 M END > (2320) PU4_1UY7_A_1224 > (2320) -633895.4566342238 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 2.5885 3.0358 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 2.5997 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 1.7713 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.2644 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.3063 -0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 0.6254 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 1.8313 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 1.7671 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -1.8275 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 0.6930 0.5854 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 -0.5960 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -0.5158 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 -1.6023 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -1.6307 -0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -1.0662 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -1.7562 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -1.5420 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 -1.0343 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -1.4495 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 -0.9223 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 -0.7144 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -0.1985 -0.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 0.1798 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 2.1646 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 3.6155 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 3.6476 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.0029 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 3.4791 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 2.3685 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 0.9150 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 0.7952 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 2.1004 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 2.7156 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -1.5750 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -2.8866 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -2.5087 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 -1.4761 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -2.1526 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.8678 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.6123 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 -0.6834 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -0.6747 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 0.5678 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 0.9641 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 10 8 2 0 11 6 1 0 12 11 2 0 12 10 1 0 13 12 1 0 14 11 1 0 15 14 2 0 15 9 1 0 15 5 1 0 17 16 2 0 17 9 1 0 18 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 18 2 0 22 21 1 0 23 22 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 2 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 4 1 0 32 4 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 13 1 0 37 13 1 0 38 16 1 0 39 18 1 0 40 19 1 0 41 20 1 0 42 23 1 0 43 23 1 0 44 23 1 0 M END > (2321) PU5_1UY8_A_1224 > (2321) -633896.7938563207 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 2.3810 -3.1233 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -2.6721 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -1.8107 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -1.2927 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -0.3126 0.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -0.6063 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -1.8014 0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -1.7125 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -0.6240 -0.7785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 0.6279 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 0.5742 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 1.6751 -0.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 1.6453 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 1.0585 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 1.7976 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 1.4825 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 0.9626 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 0.6345 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 1.6739 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 0.0953 0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 1.3450 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.8148 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 0.3895 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -0.0713 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -2.2619 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -3.7329 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -3.7111 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -2.0970 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -3.5460 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -2.3880 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -0.9593 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -0.8412 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -2.1205 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 -2.6512 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 2.5745 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 1.5677 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 1.5462 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 2.8610 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 0.8188 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 2.0793 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 1.4893 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 -1.1387 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 0.5027 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 6 1 0 11 10 2 0 11 9 1 0 12 11 1 0 13 10 1 0 14 13 2 0 14 5 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 16 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 18 2 0 23 22 1 0 24 23 1 0 24 20 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 8 1 0 35 12 1 0 36 12 1 0 37 15 1 0 38 15 1 0 39 17 1 0 40 19 1 0 41 21 1 0 42 24 1 0 43 24 1 0 M END > (2322) PU6_1UY9_A_1224 > (2322) -680370.7137435935 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -3.8989 -2.0103 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 0.1805 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 -1.2635 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -0.1758 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 1.2749 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 2.0482 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 3.1041 -1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 3.9081 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 1.6974 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 0.5958 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 0.2367 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 0.0304 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 0.8060 1.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.2825 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 0.6256 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.7117 0.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.8497 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -1.6043 -0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -1.1769 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 -0.1352 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -0.9987 0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -1.9952 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -1.5949 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -2.5562 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -2.0848 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -2.7792 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 -1.3915 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 -2.4903 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -0.3948 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 1.5475 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 4.6699 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 4.3913 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 3.3314 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 2.2627 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -0.6631 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 1.0514 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8227 1.8100 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 2.1820 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 -1.7520 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -2.1194 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -2.9350 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -1.5776 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 -0.5873 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -2.6261 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -3.5524 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -2.7784 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -1.1033 -2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -2.0141 -3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 4 2 2 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 17 1 0 21 12 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 1 1 0 27 1 1 0 28 1 1 0 29 2 1 0 30 5 1 0 31 8 1 0 32 8 1 0 33 8 1 0 34 9 1 0 35 11 1 0 36 11 1 0 37 16 1 0 38 16 1 0 39 19 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 25 1 0 48 25 1 0 M END > (2323) PU7_1UYC_A_1224 > (2323) -705807.8304775202 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.0717 -0.1071 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 -0.6441 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 0.0690 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8791 0.8140 -1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 0.7379 0.8724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2738 2.1132 0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 0.2615 0.1019 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8862 1.1112 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -1.1653 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1965 -1.2117 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 -2.2461 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 0.8722 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -0.7448 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.5136 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 0.5907 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 0.3097 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 2.5081 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 0.2734 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 1.1315 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -1.3433 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -2.0456 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -2.2780 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -3.2106 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 3 1 0 11 9 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 4 1 0 5 16 1 1 17 6 1 0 7 18 1 1 19 8 1 0 9 20 1 6 21 11 1 0 22 11 1 0 23 11 1 0 M END > (2324) PUF_4YTT_B_403 > (2324) -384272.48113760597 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 1.7724 -1.8208 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -1.5079 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 2.3846 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 0.4251 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -2.5919 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.6667 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8227 0.6948 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -2.4104 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 2.3246 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 1.3615 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.7367 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 0.3737 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 1.4254 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -2.9335 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 -0.0073 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 -1.9401 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 0.0446 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 3.2313 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 2.4316 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 1.3490 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5648 2.5237 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 0.7262 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 0.0361 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 1.2616 0.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -0.6260 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 1.4398 0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.7805 1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -2.5551 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6929 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 -0.8460 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 1.5938 0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -3.6212 -1.0443 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -0.8173 0.4931 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.4885 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.9304 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 3.1468 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.3647 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -2.8571 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 2.6977 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.7691 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 4.0520 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 3.6787 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.1147 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 1.8734 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 2.4317 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 3.4816 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 2.5113 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1662 1.2077 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 -0.2537 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 0.5961 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 0.0237 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -0.8343 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -1.4889 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 1.5668 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 0.4571 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 7 6 2 0 8 1 1 0 9 3 2 0 10 9 1 0 10 4 2 0 11 5 2 0 11 2 1 0 12 4 1 0 13 12 2 0 13 3 1 0 14 8 2 0 14 5 1 0 16 8 1 0 18 9 1 0 19 18 1 0 20 10 1 0 20 21 1 6 23 20 1 0 23 17 1 0 24 15 2 0 24 6 1 0 25 17 1 0 25 15 1 0 26 20 1 0 26 19 1 0 27 16 2 0 28 16 1 0 29 17 2 0 30 12 1 0 30 11 1 0 31 13 1 0 31 22 1 0 32 14 1 0 33 7 1 0 33 15 1 0 34 1 1 0 35 2 1 0 36 3 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 7 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 21 1 0 46 21 1 0 47 21 1 0 48 22 1 0 49 22 1 0 50 22 1 0 51 23 1 0 52 23 1 0 53 25 1 0 54 26 1 0 55 26 1 0 M CHG 2 26 1 28 -1 M END > (2325) PUV_6U2P_B_804 > (2325) -1210557.4914126457 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 0.1556 -1.5003 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -1.7705 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 0.8992 -2.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.2797 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 1.8217 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 2.2463 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 2.7379 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 2.1818 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 1.6322 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 1.1535 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 0.2502 0.0046 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.0898 -1.3721 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -1.5397 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -1.9867 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -1.7508 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.4247 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.1464 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 -1.1823 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.8957 2.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -1.3397 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 0.6680 1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 0.3410 -1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 0.6815 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 1.9001 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 2.7264 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.5528 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 1.5685 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -0.7597 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -2.5128 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 -3.0555 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -1.5397 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -1.9483 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -0.8818 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -0.6544 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 -1.5643 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 12 1 0 14 2 1 0 15 2 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 1 1 0 19 18 1 0 20 16 1 0 21 11 2 0 22 11 2 0 23 3 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 13 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 15 1 0 33 17 1 0 34 19 1 0 35 20 1 0 M END > (2326) PV0_4MPN_A_501 > (2326) -907617.1381733168 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -3.6285 -1.9280 -0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.0671 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -0.7946 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.9831 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -1.6734 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -1.0929 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -1.6925 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.5075 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 1.5664 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 1.9374 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 2.3724 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.4430 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -1.2298 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.4955 -0.3372 S 0 0 0 0 0 6 0 0 0 0 0 0 0.5258 -2.0253 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 1.1041 0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 1.9835 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 2.0633 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.6339 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 1.2778 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -2.3436 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -0.3559 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -2.4574 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -0.8851 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 1.2258 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 1.8831 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 2.6540 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 2.7772 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -1.8775 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 1.5710 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 2.9662 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.1049 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.3767 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 5 4 1 0 5 1 1 0 6 5 2 0 6 3 1 0 7 4 2 0 7 2 1 0 10 9 2 0 11 10 1 0 12 11 2 0 14 13 2 0 14 8 2 0 14 2 1 0 15 7 1 0 16 14 1 0 17 16 1 0 18 17 1 0 18 12 1 0 19 18 2 0 19 9 1 0 20 19 1 0 20 16 1 0 21 1 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 9 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 15 1 0 30 17 1 0 31 17 1 0 32 20 1 0 33 20 1 0 M END > (2327) PV2_4MPC_A_502 > (2327) -813143.2432329315 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.5415 -2.7225 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -1.4141 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.4590 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -0.9415 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -0.2292 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.4281 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 0.2129 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 1.0539 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.2412 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.6024 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 0.8685 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 1.2521 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.3205 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -1.0121 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 0.7230 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 0.3484 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 1.1091 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -2.8045 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -1.0868 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5389 0.0571 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 1.5574 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 1.8864 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 0.7404 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 1.5961 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 2.2909 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.7617 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2453 0.2190 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 1.8004 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -0.7243 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 0.5659 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4013 0.8278 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 0.8888 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 2.1818 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 13 1 0 16 15 1 0 17 16 1 0 18 1 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 25 12 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 17 1 0 33 17 1 0 M END > (2328) PV4_4BNF_A_1258 > (2328) -459450.5849819419 $$$$ RDKit 3D 55 58 0 0 0 0 0 0 0 0999 V2000 1.5848 0.6204 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -0.0424 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 1.9830 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -1.2690 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -1.5081 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -2.3462 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -2.3016 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -1.8671 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -2.1155 1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 4.7583 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 1.9912 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 1.4693 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 0.9796 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 2.6692 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -2.0853 -0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 -2.3403 -1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.9354 -0.6110 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 1.9466 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 0.6509 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -1.4726 0.7906 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6608 -0.0317 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -2.2369 -0.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 3.9666 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.1837 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -1.9858 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 2.5054 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 1.0074 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 1.5790 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 2.0654 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 0.3281 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 0.9341 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -0.8418 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 0.1114 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 2.5322 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.8570 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -0.9893 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -2.5229 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -0.8653 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -1.1459 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -3.3852 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -2.0382 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -1.7505 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 4.7997 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 5.7534 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 4.3923 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.4379 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.5626 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -3.0036 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -2.2261 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -0.3217 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 0.6586 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 -2.2197 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -1.9604 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 1.6242 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 2.4956 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 7 6 1 0 12 11 2 0 13 12 1 0 14 3 1 0 15 4 1 0 16 7 2 0 17 8 1 0 18 14 2 0 18 1 1 0 19 3 2 0 19 2 1 0 20 15 1 0 20 6 1 1 20 5 1 0 20 2 1 0 21 19 1 0 21 4 1 0 22 7 1 0 23 14 1 0 23 10 1 0 24 22 1 0 24 17 1 0 24 9 2 0 25 9 1 0 25 8 2 0 26 18 1 0 26 11 1 0 27 13 2 0 28 27 1 0 29 28 2 0 29 11 1 0 30 27 1 0 31 30 2 0 32 30 1 0 33 1 1 0 34 3 1 0 35 4 1 0 36 4 1 0 37 5 1 0 38 5 1 0 39 5 1 0 40 6 1 0 41 6 1 0 42 8 1 0 43 10 1 0 44 10 1 0 45 10 1 0 46 12 1 0 47 13 1 0 48 15 1 0 49 15 1 0 50 21 1 0 51 21 1 0 52 22 1 0 53 25 1 0 54 28 1 0 55 29 1 0 M CHG 2 15 1 32 -1 M END > (2329) PV7_6U2N_B_801 > (2329) -1148246.6501011644 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.3404 2.1727 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -1.9663 -1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.7392 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -2.2310 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -2.0326 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -2.4645 0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -1.3762 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -0.8767 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -1.0287 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -0.1654 0.2008 S 0 0 0 0 0 6 0 0 0 0 0 0 2.0114 1.3968 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 1.9758 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 1.5045 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.1644 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 1.2985 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 0.9176 -1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.7926 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 2.1367 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 1.4155 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.7759 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -0.0635 1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 3.2242 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.8158 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 -1.6541 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -2.7618 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -2.8955 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -1.2625 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -0.3643 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 0.7835 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4891 1.0390 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 1.8933 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 2.5067 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 0.5392 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 2.3097 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 10 1 0 11 1 1 0 12 1 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 13 1 0 19 11 1 0 20 10 2 0 21 10 2 0 22 1 1 0 23 1 1 0 24 2 1 0 25 4 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 14 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 19 1 0 34 19 1 0 M END > (2330) PV8_4MPE_A_501 > (2330) -860380.241847561 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 3.9812 -2.2247 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.7203 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 0.0549 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 1.5642 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 1.9357 0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 1.8284 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 1.9562 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 1.8538 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 1.6026 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 1.5201 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 1.6319 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 1.4566 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 1.3763 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 0.1012 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 -1.1519 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -1.3036 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -2.0516 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -2.0341 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -2.5761 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.8723 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -1.9022 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -2.5065 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -2.7596 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -2.5363 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -0.4245 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -0.4545 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -0.2910 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -0.1390 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 2.1091 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 1.8967 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.1370 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 1.9735 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 1.3593 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 1.5601 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 1.3962 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 2.2628 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 0.0031 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 0.1905 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -1.0573 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 -2.0382 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -1.5736 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -3.1000 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -0.9946 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -2.6446 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -0.8249 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -2.3609 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -2.9493 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.3349 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 9 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 7 1 0 32 8 1 0 33 10 1 0 34 11 1 0 35 13 1 0 36 13 1 0 37 14 1 0 38 14 1 0 39 15 1 0 40 15 1 0 41 17 1 0 42 17 1 0 43 18 1 0 44 18 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 M END > (2331) PX9_4Y0Q_A_201 > (2331) -593056.7073571408 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -2.9237 0.8728 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 1.1832 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.8199 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 1.8412 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 1.5565 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 0.3354 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.8247 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -0.5067 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -1.6517 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -1.6305 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -1.9643 0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 0.1387 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -0.0967 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 2.2629 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 0.6715 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 2.8792 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 2.3352 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.6066 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -0.8851 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 0.8378 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 0.2692 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 7 1 0 12 6 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 9 1 0 19 12 1 0 20 12 1 0 21 12 1 0 M CHG 2 5 1 11 -1 M END > (2332) PXL_1TD2_B_289 > (2332) -370891.116769677 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.9236 -0.8727 -0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -1.1835 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -0.8200 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -1.8412 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.5564 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -0.3353 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.8248 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 0.5066 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 1.6517 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 1.6306 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 1.9644 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -0.1386 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 0.0969 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 -0.6721 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -2.2632 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -2.8793 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -2.3352 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 2.6065 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -0.8356 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 0.8861 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.2723 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 7 1 0 12 6 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 9 1 0 19 12 1 0 20 12 1 0 21 12 1 0 M CHG 2 5 1 11 -1 M END > (2333) PXL_3MBH_B_400 > (2333) -370891.3362238031 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 -2.9237 -0.8728 -0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -1.1832 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -0.8199 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -1.8411 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -1.5566 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.3355 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.8247 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 0.5067 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.6518 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 1.6307 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 1.9642 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.1387 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 0.0967 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -2.2629 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -0.6715 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -2.8792 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -2.3353 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 2.6066 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.2611 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 0.8827 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -0.8430 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 7 1 0 12 6 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 9 1 0 19 12 1 0 20 12 1 0 21 12 1 0 M CHG 2 5 1 11 -1 M END > (2334) PXL_6SU9_A_702 > (2334) -370887.3802318392 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 4.8491 0.2859 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 0.8783 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 2.0672 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.0922 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 0.0450 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -1.1535 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -2.4585 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -3.5412 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -3.3076 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -2.1103 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -1.0438 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 0.2549 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 0.3310 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 1.5122 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 2.7159 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 2.6577 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 1.4014 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 1.2686 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -0.3248 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -0.3324 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.0922 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -1.0428 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -2.6401 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -4.5484 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -4.1305 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 1.5175 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 3.6609 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 2.1634 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 6 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 17 12 1 0 18 17 2 0 18 5 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 4 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 18 1 0 M END > (2335) PXX_3NMI_A_151 > (2335) -489562.8127843323 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 1.9724 -0.8303 -0.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 -0.4323 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -1.2145 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.6800 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -1.6958 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 0.6177 -0.5979 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1819 -0.0572 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 0.7535 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 2.2792 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 2.2890 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.2629 2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -0.5485 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 2.7892 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -0.1305 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -1.2810 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 1.2349 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 1.1160 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -1.2539 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 2.8946 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -2.8000 0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 0.0350 -0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -2.4874 1.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -1.4983 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 0.8476 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 -0.0278 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -0.0764 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -0.0458 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 2.6801 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 0.8638 3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -0.3337 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 3.5943 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 0.4313 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 1.3042 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 2.0346 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 -2.1639 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -1.4826 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 3.7639 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 3.2092 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 2.1801 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -0.2573 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -2.8523 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 1 1 0 6 1 1 0 11 9 1 0 11 8 2 0 13 10 1 0 13 9 2 0 14 12 2 0 14 2 1 0 15 12 1 0 15 5 1 0 15 4 2 0 16 10 2 0 16 8 1 0 16 6 1 0 17 7 1 0 17 6 1 0 18 7 1 0 18 1 1 0 19 10 1 0 20 5 2 0 21 2 1 0 22 4 1 0 23 3 1 0 6 24 1 6 25 7 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 19 1 0 38 19 1 0 39 19 1 0 40 21 1 0 41 22 1 0 M END > (2336) PY9_3EKR_B_901 > (2336) -614011.2571025614 $$$$ RDKit 3D 39 39 0 0 0 0 0 0 0 0999 V2000 4.7480 -0.3709 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 0.2800 -0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1256 0.4913 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.3770 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -1.2095 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -0.6665 -0.3967 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0687 0.0589 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -0.3633 -2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 1.1586 -0.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.0238 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.5227 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 1.4058 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 0.8946 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -0.6447 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0214 -1.1261 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -0.9037 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 -1.5916 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -1.1885 1.5261 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -1.3125 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -0.5609 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 0.2837 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 1.2134 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 1.1686 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -0.5185 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.5705 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.4782 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 1.4269 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 1.4615 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 2.8852 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 3.2701 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 3.0175 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 1.7765 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 0.5898 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 1.2589 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 1.2609 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 -0.9185 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -0.9520 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -1.0402 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 -2.1910 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 2 0 18 14 1 0 19 1 1 0 20 1 1 0 21 1 1 0 2 22 1 6 23 3 1 0 24 4 1 0 25 5 1 0 6 26 1 6 27 9 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 11 1 0 32 12 1 0 33 12 1 0 34 13 1 0 35 13 1 0 14 36 1 6 37 16 1 0 38 18 1 0 39 18 1 0 M END > (2337) PYL_4Q39_A_904 > (2337) -539946.9832266382 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -5.1839 1.1611 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 0.5582 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 0.2691 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 0.1696 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -0.3427 1.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -0.2948 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -0.7616 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.6969 -1.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -1.2767 0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -1.7147 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.5625 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -0.6198 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 0.4770 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 1.5929 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 1.6609 0.8314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 0.6121 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 0.4740 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 2.0810 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 1.3907 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 0.4275 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 0.2379 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -2.3981 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -2.2548 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -1.5055 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 0.4681 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 2.4768 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.7095 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 6 3 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 3 1 0 21 4 1 0 22 10 1 0 23 10 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 16 1 0 M END > (2338) PZX_4IE9_A_401 > (2338) -464984.91326542577 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 3.1687 -2.0327 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 -1.3948 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.0225 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 0.7431 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 0.0661 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 0.4322 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.7933 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -2.1595 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 -1.0300 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -0.1616 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -2.1653 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -2.4206 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -1.5310 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -0.4067 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 1.7852 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 2.8114 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 4.0842 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 3.4193 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 2.1122 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 -1.7711 -0.1484 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -1.3161 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -1.8285 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 4.3912 0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -3.1049 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.5252 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 1.8209 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 -1.8968 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2463 -1.9141 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -3.2299 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 0.7028 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -2.8413 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -3.2921 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 0.2570 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 2.6100 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 4.9043 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 3.7099 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 1.3570 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 2 1 0 9 7 1 0 10 9 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 6 1 0 16 15 2 0 17 16 1 0 19 18 2 0 19 15 1 0 20 13 1 0 21 5 1 0 21 1 1 0 22 21 1 0 22 7 2 0 23 18 1 0 23 17 2 0 24 1 1 0 25 3 1 0 26 4 1 0 27 8 1 0 28 8 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 16 1 0 35 17 1 0 36 18 1 0 37 19 1 0 M END > (2339) Q0J_6U6A_A_403 > (2339) -625773.4368962419 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 5.6491 0.8417 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 0.8639 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 2.2065 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -0.8476 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 1.1810 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -1.2603 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.7754 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -2.2314 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -0.7953 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -2.3123 -0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 1.4361 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 0.3785 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.4667 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -0.4551 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -0.9205 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 1.2337 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -1.0695 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -0.1545 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 1.5930 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.0144 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 1.2955 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 1.7449 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 0.1205 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -1.4863 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 2.1399 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -2.2113 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 1.4187 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -3.1143 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.1526 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.4053 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 2 0 7 5 1 0 10 8 1 0 12 5 2 0 12 4 1 0 12 1 1 0 13 11 1 0 13 9 2 0 13 2 1 0 14 7 2 0 14 6 1 0 15 14 1 0 15 8 2 0 16 11 1 0 16 3 2 0 17 10 1 0 17 9 1 0 18 17 2 0 18 16 1 0 18 15 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 10 1 0 30 11 1 0 M END > (2340) Q0K_4CLX_C_1270 > (2340) -500411.8024336171 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -5.4936 0.2405 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 0.4248 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -0.1670 0.6976 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8608 0.7286 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -0.3305 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 -1.2407 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -2.0142 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -2.8818 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -2.9613 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -1.3269 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.5601 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.6205 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -1.4521 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -2.2203 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -2.1834 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 1.1651 -1.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 1.4272 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 2.3066 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.5439 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.8692 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 1.0214 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 0.8038 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 1.8328 0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 0.9678 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 0.4840 -1.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 0.6265 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -0.3039 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -0.6254 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -0.0984 -0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 0.7837 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 1.1851 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -1.1407 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 0.2502 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 1.6864 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 0.8860 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -1.9582 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -3.4772 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -3.6132 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 0.0793 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -0.0241 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -1.4814 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -2.8648 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 1.4051 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 2.7982 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 3.2055 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 0.1382 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -0.7482 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -1.3418 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 1.1853 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 1.9046 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 15 9 1 0 16 2 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 1 0 25 24 2 0 25 21 1 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 26 1 0 31 30 2 0 3 32 1 6 33 4 1 0 34 4 1 0 35 4 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 16 1 0 44 18 1 0 45 19 1 0 46 22 1 0 47 27 1 0 48 28 1 0 49 30 1 0 50 31 1 0 M END > (2341) Q21_4IXH_C_502 > (2341) -850276.7208866522 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -5.4938 -0.2389 1.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 -0.4222 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 0.1722 -0.6952 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8670 -0.7195 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 0.3343 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 1.2399 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 2.0102 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 2.8721 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 2.9494 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 1.3247 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 0.5620 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 0.6208 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.4462 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 2.2104 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 2.1753 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.1631 1.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -1.4254 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 -2.2988 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 -2.5348 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -1.8649 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -1.0234 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -0.8073 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.8275 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -0.9680 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -0.4889 1.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 -0.6264 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -1.1783 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -0.7767 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 0.0995 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 0.6200 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 0.2978 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 1.1469 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -1.6790 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -0.8739 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -0.2398 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 1.9556 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 3.4647 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 3.5965 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -0.0728 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.0277 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.4742 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 2.8502 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -1.4039 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.7866 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -3.1916 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.1462 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -1.8928 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -1.1732 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 1.3319 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 0.7369 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 15 9 1 0 16 2 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 1 0 25 24 2 0 25 21 1 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 26 1 0 31 30 2 0 3 32 1 1 33 4 1 0 34 4 1 0 35 4 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 16 1 0 44 18 1 0 45 19 1 0 46 22 1 0 47 27 1 0 48 28 1 0 49 30 1 0 50 31 1 0 M END > (2342) Q21_4MY8_A_502 > (2342) -850276.5057310826 $$$$ RDKit 3D 50 54 0 0 0 0 0 0 0 0999 V2000 -2.0252 -3.6131 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -2.5970 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 -2.2438 -0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7360 -2.9040 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -0.8531 -0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -0.0525 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 -0.4714 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 0.4351 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 1.7426 2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 1.3064 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 1.7745 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 3.0846 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 3.9821 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 3.5539 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 2.2098 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -1.6765 -0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -1.6253 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -2.6739 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -2.6322 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.5113 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.4493 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -0.4984 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -1.1883 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 0.0305 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 0.5014 -0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 0.6905 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 1.9413 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 2.5341 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 1.9789 -0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 0.7942 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 0.1023 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -2.6463 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 -2.7013 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -2.5078 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -3.9769 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -1.4928 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 0.0750 3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 2.4366 3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 1.0751 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 3.4361 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1184 5.0140 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 4.2409 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -0.8764 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -3.5256 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -3.4385 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.3135 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 2.4126 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 3.5029 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7088 0.3813 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 -0.8633 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 15 9 1 0 16 2 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 20 1 0 24 23 1 0 25 24 2 0 25 21 1 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 3 32 1 1 33 4 1 0 34 4 1 0 35 4 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 11 1 0 40 12 1 0 41 13 1 0 42 14 1 0 43 16 1 0 44 18 1 0 45 19 1 0 46 22 1 0 47 27 1 0 48 28 1 0 49 30 1 0 50 31 1 0 M END > (2343) Q21_5UPY_A_501 > (2343) -850277.2043646732 $$$$ RDKit 3D 48 52 0 0 0 0 0 0 0 0999 V2000 0.3973 2.2643 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 2.5017 0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 1.4360 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 1.6324 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 0.5548 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 0.7386 -0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 -0.7296 -0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.9563 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -2.2108 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.1318 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -0.0860 1.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 0.9735 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.7222 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 0.0736 0.5887 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 0.9318 -0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6816 1.9216 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 3.2324 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 3.8925 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 2.9215 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.5929 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 0.7139 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -0.6252 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -1.5610 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -2.9147 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 -1.2197 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -2.2256 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -3.5480 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -3.9020 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 -5.1954 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.1296 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.0651 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 1.6593 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -2.3308 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -2.9557 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 1.6613 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 0.0643 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 0.2623 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 1.4833 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 3.8952 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 4.4962 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 4.6022 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 3.3506 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 1.2047 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -1.1015 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -3.2105 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -1.9522 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -4.3075 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -5.7745 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 1 0 10 8 2 0 10 3 1 0 11 10 1 0 12 11 2 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 25 23 2 0 25 14 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 24 2 0 29 28 1 0 30 1 1 0 31 6 1 0 32 6 1 0 33 9 1 0 34 9 1 0 35 13 1 0 36 13 1 0 15 37 1 6 38 16 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 22 1 0 45 24 1 0 46 26 1 0 47 27 1 0 48 29 1 0 M END > (2344) Q22_3D80_A_188 > (2344) -797601.2507175683 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 0.2978 -1.5511 0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -1.5159 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -0.3477 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.8833 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 0.8540 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -0.3780 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -0.4087 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 2.1532 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 3.3952 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 3.2571 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 2.1160 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -2.5558 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -2.1489 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -0.8420 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -0.1116 0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.0039 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 -0.0331 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 0.3718 2.0152 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 -0.4667 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.8788 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 -0.8605 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -1.3095 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 2.1764 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 2.1401 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 4.2831 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 3.5031 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 3.0493 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 4.1843 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 2.4133 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 1.9201 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -3.5264 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 0.6766 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 -0.6982 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 0.3393 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 -0.4817 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -1.2237 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -2.1332 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -1.6344 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -0.4997 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 5 1 0 12 2 1 0 13 12 1 0 14 13 2 0 14 3 1 0 15 14 1 0 16 7 2 0 17 16 1 0 18 17 1 0 19 17 2 0 20 19 1 0 21 20 2 0 21 7 1 0 22 21 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 11 1 0 31 12 1 0 32 15 1 0 33 15 1 0 34 16 1 0 35 19 1 0 36 20 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (2345) Q9G_2XYU_A_1898 > (2345) -613451.9694090278 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -3.1383 -0.4230 2.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.1475 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 0.0631 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -0.8496 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -1.9438 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 -1.3853 -2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -0.5260 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 0.6212 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 1.0241 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 0.5262 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.2032 -0.2044 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -1.9328 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -1.4865 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 2.3796 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 3.1944 1.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 2.7361 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 1.3878 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 3.6185 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 3.1873 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 1.8493 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 0.9663 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 1.5553 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 0.2588 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 -0.8344 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -0.5870 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -1.5905 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -2.8514 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -3.1038 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -2.0990 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 -0.2947 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 -1.2746 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 -2.5934 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -2.5415 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -0.1377 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -1.0853 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 1.2562 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 1.2211 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -3.0072 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -1.6600 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -1.7299 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -0.4119 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -1.9892 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 2.7899 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 4.6361 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 3.8486 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -0.0623 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 0.3186 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 0.0391 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 0.3980 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 -1.3877 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -3.6346 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -4.0834 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -2.2965 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 3 1 0 9 2 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 9 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 10 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 20 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 7 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 12 1 0 39 12 1 0 40 13 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 18 1 0 45 19 1 0 46 21 1 0 47 23 1 0 48 23 1 0 49 25 1 0 50 26 1 0 51 27 1 0 52 28 1 0 53 29 1 0 M END > (2346) QBY_5G20_A_1424 > (2346) -1019817.1824824056 $$$$ RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -5.5482 0.4411 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 0.3885 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -0.6561 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -0.3863 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 0.8512 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 1.3724 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 1.1024 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -0.1007 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -0.4924 0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1768 0.0786 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 1.3953 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 2.1510 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -0.6151 -0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -2.0216 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -2.4556 -0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5643 -1.1861 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 1.9490 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 1.3988 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 -2.9390 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 1.2636 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 0.6063 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 -0.4943 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 2.4514 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.9142 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.0664 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 1.9013 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.6894 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 1.4500 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 2.8682 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -2.4440 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -2.3618 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -3.2784 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -1.1405 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -1.1735 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 2.3656 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -2.2164 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 2 0 14 9 1 0 15 14 1 0 16 15 1 0 16 8 1 0 17 7 2 0 18 5 2 0 18 2 1 0 19 15 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 6 1 0 24 6 1 0 9 25 1 1 26 11 1 0 27 12 1 0 28 12 1 0 29 12 1 0 30 14 1 0 31 14 1 0 15 32 1 6 33 16 1 0 34 16 1 0 35 18 1 0 36 19 1 0 M END > (2347) QD0_4BKT_F_302 > (2347) -585650.1284173807 $$$$ RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 0.9449 -4.6811 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -3.6874 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -2.8570 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -2.7943 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -1.7638 -0.0966 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8555 -2.2723 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.2754 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 0.0999 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 1.0428 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 2.3227 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 2.6515 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 1.7138 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 0.4346 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -0.5228 -0.9667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2084 0.0779 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 0.5964 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 0.9702 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 0.8378 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 0.3789 -1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.0041 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 1.1227 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 1.6156 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 1.3477 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 1.9679 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 0.3198 1.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 3.1987 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -5.2587 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -4.1549 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -5.3712 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -4.2529 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -2.1749 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -2.2822 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -3.5137 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -3.3894 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -2.2742 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.4378 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -3.2450 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -2.3944 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 -1.2435 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -1.5990 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 0.7980 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 3.6423 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 1.9729 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -0.8580 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 0.7031 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 1.3478 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 0.3040 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -0.3774 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 0.8955 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.8784 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 4.0533 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 14 5 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 18 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 23 1 0 26 10 1 0 27 1 1 0 28 1 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 3 1 0 33 3 1 0 34 4 1 0 35 4 1 0 5 36 1 1 37 6 1 0 38 6 1 0 39 7 1 0 40 7 1 0 41 9 1 0 42 11 1 0 43 12 1 0 14 44 1 6 45 16 1 0 46 17 1 0 47 19 1 0 48 20 1 0 49 21 1 0 50 22 1 0 51 26 1 0 M CHG 2 5 1 25 -1 M END > (2348) QHG_5FQR_A_1546 > (2348) -711933.0332914018 $$$$ RDKit 3D 43 47 0 0 0 0 0 0 0 0999 V2000 -1.5467 4.1798 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 3.8579 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 4.8647 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 4.5068 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.1641 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 2.2290 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 2.5767 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 0.7882 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.0213 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.3225 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -2.1421 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -1.8273 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -2.9298 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -2.7783 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -1.4766 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -0.9696 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 0.3704 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 0.7556 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.3611 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.5313 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.8785 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.2423 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -3.6441 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 -2.6993 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -1.3616 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.9197 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 0.4087 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 5.0227 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 4.4411 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 3.3093 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 5.9025 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 5.2650 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 2.8230 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -3.1320 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -3.9277 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 -3.6315 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 -1.4669 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 1.7970 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 0.3095 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8066 -3.9963 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -4.6968 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 -3.0368 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -0.6138 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 15 1 0 20 19 2 0 20 12 1 0 21 10 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 26 21 1 0 27 26 2 0 27 8 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 11 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 18 1 0 39 20 1 0 40 22 1 0 41 23 1 0 42 24 1 0 43 25 1 0 M END > (2349) QIG_3GXL_A_999 > (2349) -714858.9783961787 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.8151 -0.8707 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 1.0526 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 -0.8374 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 1.0363 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 1.6018 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -1.1953 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.3342 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 -0.9883 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 1.1853 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -0.1482 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -0.3549 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -0.5360 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -0.6336 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 0.7684 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -1.5013 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -1.4972 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -0.1432 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 -1.8020 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 1.6507 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 2.6731 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -2.2699 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.9921 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 10 8 1 0 10 2 2 0 10 1 1 0 11 6 2 0 11 4 1 0 11 3 1 0 12 9 1 0 12 8 1 0 12 7 2 0 13 7 1 0 13 6 1 0 14 13 2 0 14 9 1 0 14 5 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 8 1 0 M END > (2350) QIV_5A3X_A_1482 > (2350) -631551.8635899089 $$$$ RDKit 3D 58 63 0 0 0 0 0 0 0 0999 V2000 0.7816 -0.9814 -1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -0.6452 -1.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 -1.4115 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -1.2112 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 -0.2590 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 -1.0441 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -0.1270 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 0.5112 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.7280 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 1.3939 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.8628 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 1.4945 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 1.8241 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 2.5839 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 2.6622 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -1.1278 3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 0.2295 3.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 0.8032 1.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 0.7638 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 0.2581 2.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 2.9958 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 1.9033 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 1.4428 0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 1.6262 -0.7092 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7847 -0.0787 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -2.5626 -0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 -3.2892 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -2.9143 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -1.7222 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 0.6589 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -0.3991 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -1.1918 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -1.7029 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 0.2722 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 1.1093 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.7858 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 1.0523 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 1.8618 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.9035 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -0.5279 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -1.9296 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.5056 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 2.8565 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 2.9977 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -1.8309 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.5130 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 -1.0466 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 0.1187 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 0.9316 3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 3.5900 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 2.6762 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -0.5266 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.1393 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -4.2105 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -3.5039 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 1.3636 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 -0.4839 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -1.8972 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 5 4 2 0 7 6 2 0 7 5 1 0 9 2 1 0 11 2 1 0 13 12 2 0 14 13 1 0 17 16 1 0 18 17 1 0 18 12 1 0 19 18 1 0 20 19 2 0 21 15 1 0 21 14 2 0 22 15 2 0 22 12 1 0 23 22 1 0 23 19 1 0 24 23 1 0 24 10 1 0 24 9 1 0 25 11 1 0 25 10 1 0 26 3 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 4 1 0 29 1 1 0 30 8 2 0 30 7 1 0 31 8 1 0 32 31 2 0 32 6 1 0 33 6 1 0 33 4 1 0 34 5 1 0 35 8 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 11 1 0 41 11 1 0 42 13 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 16 1 0 48 17 1 0 49 17 1 0 50 21 1 0 24 51 1 6 52 25 1 0 53 25 1 0 54 27 1 0 55 28 1 0 56 30 1 0 57 31 1 0 58 32 1 0 M END > (2351) QJ9_3QJ9_A_600 > (2351) -898023.8780914475 $$$$ RDKit 3D 58 63 0 0 0 0 0 0 0 0999 V2000 0.6988 -0.3654 2.3973 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 0.6097 -1.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -0.8614 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -0.0262 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -2.2067 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -1.6571 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -1.7544 -0.9643 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7037 0.5112 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -3.0810 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 2.1448 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 3.2578 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 1.6309 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.7334 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 1.7951 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 0.1999 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -2.1540 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 2.2498 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 1.0813 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.0193 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6601 -1.5603 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 1.8356 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 1.3551 -0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 3.1483 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 2.4460 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.4903 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 -0.5357 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -0.9558 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 -1.8345 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 0.6189 2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.4284 3.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -0.9783 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.8054 0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -3.5480 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -4.6550 1.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 0.1510 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -2.6477 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 1.0585 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 0.9981 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -2.5217 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -3.9342 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -3.4503 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 4.0238 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 2.4789 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 -0.3465 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -1.5284 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -1.9530 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 2.9575 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 1.2026 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -0.6564 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 3.7976 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -0.2946 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.7465 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 -1.3206 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 -1.0254 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 -1.5256 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -2.8688 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 1.2832 3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 0.9384 3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 5 2 0 6 3 1 0 7 6 1 0 8 2 1 0 9 5 1 0 13 12 1 0 14 12 2 0 17 12 1 0 18 15 2 0 18 14 1 0 19 15 1 0 19 13 2 0 20 13 1 0 21 20 1 0 21 17 2 0 21 10 1 0 22 10 2 0 23 11 2 0 23 10 1 0 24 11 1 0 25 24 2 0 25 22 1 0 25 2 1 0 26 7 1 0 26 2 1 0 27 8 1 0 28 27 1 0 28 7 1 0 29 4 2 0 30 29 1 0 30 1 2 0 31 3 2 0 31 1 1 0 32 31 1 0 32 16 1 0 32 5 1 0 33 16 1 0 34 33 3 0 35 4 1 0 7 36 1 6 37 8 1 0 38 8 1 0 39 9 1 0 40 9 1 0 41 9 1 0 42 11 1 0 43 14 1 0 44 15 1 0 45 16 1 0 46 16 1 0 47 17 1 0 48 18 1 0 49 19 1 0 50 23 1 0 51 26 1 0 52 26 1 0 53 27 1 0 54 27 1 0 55 28 1 0 56 28 1 0 57 29 1 0 58 30 1 0 M END > (2352) QK5_3QK5_B_600 > (2352) -1111373.7641885376 $$$$ RDKit 3D 62 66 0 0 0 0 0 0 0 0999 V2000 -6.2541 1.1225 -0.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1030 -0.6063 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 0.6602 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 0.2967 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 1.4888 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.7509 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 1.2168 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -1.0890 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 -1.5351 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 0.1865 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4593 0.5127 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 0.1253 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 0.4263 1.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -0.8032 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -1.8290 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -1.9494 0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -2.1718 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -2.7909 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -3.9896 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -3.7800 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -3.2147 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 0.6883 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 1.8958 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 2.8067 1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 1.9937 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 3.0905 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8339 2.9128 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 1.7182 -0.6186 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 1.0890 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -0.1229 -0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 -0.7099 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5563 -0.1284 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 1.1117 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 2.3427 -0.4754 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 -1.1688 -0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2894 1.3214 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 -0.2728 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 1.4259 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 2.2217 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 2.0137 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 2.2646 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -2.5803 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 -0.4610 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 1.2026 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 -0.1545 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3752 1.5524 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 -0.1218 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 0.3634 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -2.8592 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -1.2265 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 -3.0508 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -2.0678 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -4.7525 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -3.0759 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -3.0424 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -3.9442 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -0.0168 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 3.9966 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -1.6918 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 -0.6527 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7279 1.6490 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 -1.5332 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 5 1 0 6 2 2 0 7 6 1 0 7 4 2 0 8 4 1 0 9 8 2 0 9 2 1 0 12 11 1 0 12 1 1 0 12 10 1 0 13 3 1 0 13 5 1 0 14 13 1 0 14 2 1 0 15 14 2 0 16 8 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 16 1 0 22 4 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 25 1 0 27 26 2 0 28 27 1 0 29 25 2 0 29 28 1 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 1 1 0 35 12 1 0 1 36 1 1 37 3 1 0 38 3 1 0 39 5 1 0 40 5 1 0 41 7 1 0 42 9 1 0 43 10 1 0 44 10 1 0 45 10 1 0 46 11 1 0 47 11 1 0 48 11 1 0 49 17 1 0 50 17 1 0 51 18 1 0 52 18 1 0 53 20 1 0 54 20 1 0 55 21 1 0 56 21 1 0 57 22 1 0 58 26 1 0 59 31 1 0 60 32 1 0 61 33 1 0 62 35 1 0 M END > (2353) QL7_6UYA_A_501 > (2353) -1042435.0986133822 $$$$ RDKit 3D 53 57 0 0 0 0 0 0 0 0999 V2000 -6.0975 2.5720 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 2.0380 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 0.6892 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 -0.2347 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 -1.5906 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -2.0459 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -1.1472 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 0.2065 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 1.1163 -0.6631 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -1.6233 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -2.6845 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -3.1144 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -2.4934 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -1.4353 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -1.0123 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -0.7758 -0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6071 0.6783 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 1.1548 0.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 2.5818 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.3033 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 2.8206 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.3901 -0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 0.4765 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -0.7412 -1.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 0.9033 -2.7899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 4.6508 0.3980 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 3.1542 1.2545 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -1.6039 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -2.5025 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -3.2650 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -3.1853 2.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -2.3261 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.5146 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 3.6514 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9532 2.2250 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2544 2.3234 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6153 0.0935 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -2.2950 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -3.1023 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 -3.1558 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -3.9365 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -2.8113 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -0.2033 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 2.7827 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 2.9850 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 3.1431 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 3.2873 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 0.1806 -3.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 1.8026 -3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -2.5904 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -3.9772 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -2.2893 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -0.8185 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 14 1 6 17 16 1 0 18 17 2 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 17 1 0 23 22 1 0 24 23 2 0 24 16 1 0 25 23 1 0 26 20 1 0 27 20 1 0 28 16 1 0 29 28 2 0 30 29 1 0 31 30 2 0 32 31 1 0 33 32 2 0 33 28 1 0 34 1 1 0 35 1 1 0 36 1 1 0 37 4 1 0 38 5 1 0 39 6 1 0 40 11 1 0 41 12 1 0 42 13 1 0 43 15 1 0 44 19 1 0 45 19 1 0 46 21 1 0 47 21 1 0 48 25 1 0 49 25 1 0 50 29 1 0 51 30 1 0 52 32 1 0 53 33 1 0 M END > (2354) QN7_4ACU_A_1506 > (2354) -989075.0948723885 $$$$ RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 0.0945 2.8694 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 4.2512 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 4.9489 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 4.2591 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 2.8779 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.1709 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 0.7038 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 0.0977 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.0989 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -1.2496 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -1.9255 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -3.2927 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -4.0355 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -3.4040 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -2.0032 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -1.2179 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -1.8335 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -1.2479 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 0.0868 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 0.0865 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 1.1800 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 -1.1857 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -2.0112 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 2.3146 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 4.7889 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 6.0294 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 4.8035 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 2.3234 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -1.3310 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -3.8111 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -5.1143 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -4.0006 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -2.8373 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.9005 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 1.3377 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 0.9388 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 2.1016 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 -1.5468 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 15 10 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 20 1 0 23 22 1 0 23 18 2 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 17 1 0 34 19 1 0 35 21 1 0 36 21 1 0 37 21 1 0 38 22 1 0 M END > (2355) QPP_2JC6_C_1314 > (2355) -608316.0264124618 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 2.7419 1.7199 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -2.9251 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 2.2183 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 1.2431 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 1.8864 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0968 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -1.5277 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 0.2346 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.4350 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -1.6802 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.5763 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 2.1745 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 1.8886 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 2.1760 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -3.0036 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -3.0032 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -3.7479 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 3.2595 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 1.5444 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 2.6681 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -0.8559 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -2.3699 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 3 1 0 6 4 1 0 8 1 1 0 9 8 1 0 9 7 2 0 10 9 1 0 10 5 2 0 11 10 1 0 11 6 2 0 12 11 1 0 12 7 1 0 12 2 1 0 13 8 2 0 14 1 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 7 1 0 M END > (2356) QPR_5MQK_B_1201 > (2356) -348997.74809251487 $$$$ RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 -4.9489 1.3402 -2.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 1.1726 -0.6204 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7907 -0.2740 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -0.6478 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -1.4097 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -1.6922 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -1.8265 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 1.5592 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 2.5003 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 0.8081 -1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 0.6991 -0.3421 S 0 0 0 0 0 6 0 0 0 0 0 0 0.0762 -0.2875 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.5759 1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 2.0974 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 3.0117 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 2.8697 0.7833 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9726 1.7181 1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 0.7465 0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1050 -0.5410 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 -1.5374 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 -1.6475 -0.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -2.7375 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 -3.6499 -1.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -3.5408 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -4.4706 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -2.4804 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -2.0654 1.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -0.9237 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 1.1990 -0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1327 0.8415 -1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 2.7233 -0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9911 3.3284 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 0.7648 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 -0.1120 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 2.3062 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 1.8617 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 -0.9584 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 -0.3962 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 -1.2887 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 0.2441 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -2.0983 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.4209 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 2.8170 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 4.0094 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 3.7425 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.6864 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -2.8870 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -4.2207 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -5.0607 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -0.3161 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 0.8015 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 -0.1231 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 3.1564 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 2.7921 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 2 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 13 11 2 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 1 0 26 24 2 0 26 20 1 0 27 26 1 0 28 27 2 0 28 19 1 0 29 18 1 0 30 29 1 0 31 29 1 0 31 16 1 0 32 31 1 0 33 1 1 0 34 10 1 0 35 1 1 0 2 36 1 1 37 3 1 0 38 3 1 0 39 4 1 0 40 4 1 0 41 7 1 0 42 7 1 0 43 15 1 0 44 15 1 0 16 45 1 1 18 46 1 1 47 22 1 0 48 25 1 0 49 25 1 0 50 28 1 0 29 51 1 6 52 30 1 0 31 53 1 6 54 32 1 0 M END > (2357) QSI_1QTQ_A_998 > (2357) -1270132.752823553 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 4.5164 0.5372 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -0.6177 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -0.5106 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 0.7583 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 1.9076 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 1.7897 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -1.6759 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.4353 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.1640 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 0.2145 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 1.5656 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 1.9491 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 0.9973 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -0.3616 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -0.7453 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 0.9055 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -2.8544 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -1.2643 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 1.3728 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.5711 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 2.9269 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.8127 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 0.4481 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 2.8808 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.3180 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 2.9906 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -1.7940 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 -2.1581 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 0.5722 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -3.2913 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 2.7182 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -2.5009 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 1 0 16 4 1 0 17 7 2 0 18 14 1 0 19 13 1 0 20 8 1 0 21 6 1 0 22 2 1 0 23 1 1 0 24 5 1 0 25 11 1 0 26 12 1 0 27 15 1 0 28 18 1 0 29 19 1 0 30 20 1 0 31 21 1 0 32 22 1 0 M END > (2358) QUE_3NVY_L_1356 > (2358) -693381.6586126619 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 0.8697 -2.2381 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -1.7538 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -1.3826 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -1.4783 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -1.9902 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -2.3668 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -1.0326 0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9174 0.2504 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 1.3962 0.7362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 1.8574 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 0.8674 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -0.7958 -0.5653 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 1.6121 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 2.2388 -0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 1.1364 1.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.9371 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 0.4175 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 0.1417 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 0.3809 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 0.9106 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 1.1917 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 0.0748 -0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 0.2903 -1.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.3900 0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -2.5245 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -1.6651 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.0411 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -2.1032 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -2.7646 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -1.8221 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 0.0906 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 0.4667 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 2.8147 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 1.9988 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0909 0.8038 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8288 1.1632 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.8402 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 0.2269 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -0.2619 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 1.0930 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 1.6071 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 7 1 0 13 9 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 2 0 24 22 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 5 1 0 29 6 1 0 7 30 1 1 31 8 1 0 32 8 1 0 33 10 1 0 34 10 1 0 35 11 1 0 36 11 1 0 37 15 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 21 1 0 M CHG 2 22 1 24 -1 M END > (2359) QYD_5ALP_A_1554 > (2359) -907936.571003682 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 1.3322 1.1627 0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 2.1581 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 0.9626 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8974 -0.2326 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -2.1328 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -1.1108 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -1.0420 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 0.5289 -0.4421 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 0.2697 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 0.6128 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -1.1802 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -0.3300 -1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 1.9829 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 2.9123 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 1.0573 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -1.8392 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -0.2489 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 1.4781 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -1.9844 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 1 1 0 9 6 1 0 9 1 2 0 10 9 1 0 10 3 1 0 11 4 1 0 12 4 2 0 13 2 1 0 14 2 1 0 3 15 1 1 16 7 1 0 17 10 1 0 18 10 1 0 19 11 1 0 M END > (2360) R2P_3BFU_C_264 > (2360) -617055.3096830518 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -3.1277 -2.6556 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -2.2980 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 -1.5767 -0.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -1.2052 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 0.1337 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 0.4971 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.4813 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -0.1835 -1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 1.0377 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 0.9209 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4365 0.5680 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 2.0980 -1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -1.8206 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -2.1799 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 -1.1093 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 0.1723 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 0.2414 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 1.8540 -0.4045 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 2.4524 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 1.4563 -2.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -2.6499 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -1.5673 1.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -1.6987 1.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -0.5911 2.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.3594 2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -0.2740 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 0.4204 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 1.7697 2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 2.4100 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 1.7278 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 0.8942 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 1.5343 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.9938 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 1.8842 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 0.1623 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 1.3363 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 -0.3825 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 0.5008 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -2.5864 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -3.2189 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -1.8931 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -0.9749 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.5739 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 3.5065 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 1.6178 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -3.4840 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -2.9687 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -0.0745 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 2.3566 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 3.4727 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 2.2162 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 9 2 0 13 7 1 0 14 13 2 0 14 4 1 0 15 3 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 2 0 20 16 1 0 21 2 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 22 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 30 25 1 0 31 5 1 0 32 6 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 11 1 0 39 13 1 0 40 14 1 0 41 15 1 0 42 15 1 0 43 17 1 0 44 19 1 0 45 20 1 0 46 21 1 0 47 21 1 0 48 27 1 0 49 28 1 0 50 29 1 0 51 30 1 0 M END > (2361) R30_4YLU_D_401 > (2361) -1050663.2027810577 $$$$ RDKit 3D 42 42 0 0 0 0 0 0 0 0999 V2000 0.4266 2.0074 0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 2.1862 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -0.3087 -1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -2.6633 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -1.6457 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -0.9478 1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -1.4247 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -0.5661 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -0.2025 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 0.5881 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 1.0165 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 0.6525 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -0.1307 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.0671 0.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 -1.3798 0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8914 -0.9700 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -1.4378 -2.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -0.7212 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.7896 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 1.6664 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 1.5516 1.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 3.0725 -0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 2.1150 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 1.1853 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.4574 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -1.4131 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.5367 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 0.8646 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 1.6306 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 0.9825 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -0.4095 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -0.0766 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 -2.4696 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -0.9281 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -1.2111 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 1.0589 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.0292 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 1.3419 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 2.7056 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -1.1944 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 3.4781 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 3.7066 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 5 1 0 15 14 1 0 16 15 1 0 16 3 2 0 17 16 1 0 18 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 2 2 0 22 2 1 0 23 1 1 0 24 1 1 0 25 7 1 0 26 7 1 0 27 9 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 14 1 0 15 33 1 6 34 18 1 0 35 18 1 0 36 19 1 0 37 19 1 0 38 20 1 0 39 20 1 0 40 17 1 0 41 22 1 0 42 22 1 0 M END > (2362) R40_5IYY_B_501 > (2362) -669077.5208741055 $$$$ RDKit 3D 35 36 0 0 0 0 0 0 0 0999 V2000 2.9736 -0.6775 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 0.4565 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 1.5966 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 1.6302 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 0.4782 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 -0.6722 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -1.8925 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 0.4371 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -0.6907 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -1.8030 0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -2.9392 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -0.8103 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 2.8050 0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -0.8143 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 0.5102 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 0.4984 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 1.8253 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 -1.5831 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 0.4654 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 2.4831 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 1.3131 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -2.6435 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 0.0241 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -1.7380 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 2.7195 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 3.4901 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 -1.0093 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -1.6232 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 0.7124 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 1.3184 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.2910 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 -0.3056 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 1.7960 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 2.6379 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 2.0405 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 7 1 0 11 7 2 0 12 9 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 8 1 0 22 10 1 0 23 12 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 15 1 0 30 15 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 17 1 0 M END > (2363) R4E_4UVS_A_2166 > (2363) -457834.03361423704 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -3.0573 1.1520 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 0.2698 -1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 0.4865 0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3562 1.4732 1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 -0.6119 -0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0959 -1.6605 -0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -1.2782 0.8645 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4132 -0.4074 1.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -1.9835 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -1.0803 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.4168 -0.3319 P 0 0 0 0 0 5 0 0 0 0 0 0 2.9259 0.2924 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 0.7088 -1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 1.4443 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 1.5038 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 0.0273 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 1.7516 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -0.1471 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 -1.2639 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -2.0363 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 0.3531 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -2.5116 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -2.6896 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 2.0188 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 0.0269 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.2134 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 0.0663 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 11 2 0 15 1 1 0 3 16 1 1 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 1 21 8 1 0 22 9 1 0 23 9 1 0 24 1 1 0 25 2 1 0 26 12 1 0 27 13 1 0 M END > (2364) R5P_3UW1_A_400 > (2364) -716759.798705755 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 5.1394 -0.0021 -0.7546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -0.4467 2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -0.0722 1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 1.0515 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 1.0991 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -1.7963 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -0.8240 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -0.7756 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 -1.7021 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -2.7251 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -2.7761 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -1.6801 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 -0.3625 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 0.8221 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.8723 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 2.0185 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 2.0472 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 0.8709 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 -0.3288 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 3.0287 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 3.3913 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 2.5801 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 1.3963 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 0.5426 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -0.8169 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -1.1864 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -1.8388 -0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 2.2429 -0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -2.3016 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -2.6940 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 0.0872 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 0.3314 3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -0.6843 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -1.3421 3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.1237 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -0.0280 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -3.4651 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -3.5589 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 0.8062 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.6243 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 2.9335 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 2.9856 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0457 0.8904 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8427 -1.2566 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 3.6540 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 4.3012 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 2.8529 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -2.7416 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 9 1 0 13 12 1 0 14 13 2 0 15 4 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 13 1 0 20 15 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 4 1 0 24 23 1 0 24 5 1 0 25 24 2 0 26 25 1 0 26 1 1 0 27 25 1 0 27 6 1 0 28 5 2 0 29 26 2 0 30 12 2 0 31 1 1 0 32 2 1 0 33 2 1 0 34 2 1 0 35 7 1 0 36 8 1 0 37 10 1 0 38 11 1 0 39 14 1 0 40 15 1 0 41 16 1 0 42 17 1 0 43 18 1 0 44 19 1 0 45 20 1 0 46 21 1 0 47 22 1 0 48 27 1 0 M END > (2365) R70_6HXF_B_401 > (2365) -838832.6169957479 $$$$ RDKit 3D 42 43 0 0 0 0 0 0 0 0999 V2000 -4.6633 0.6014 0.7091 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 0.0414 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 1.0604 -1.3614 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -0.5707 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 0.1353 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -0.6448 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -1.9559 -0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.9179 -0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3711 -2.6771 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -2.4051 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -3.1685 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -3.0950 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 1.4812 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 2.0727 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 1.3280 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -0.0335 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 2.0236 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 3.0793 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 1.3722 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 1.3119 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 2.7124 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 0.3729 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -0.6971 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -3.8292 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -1.8309 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -3.5795 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -2.7396 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -4.2095 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -3.9905 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 -2.2312 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 2.0826 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 3.1225 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -0.6100 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 0.3622 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 1.9537 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 0.9187 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 3.3818 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 3.1189 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 2.6872 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 0.7098 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -0.6377 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 0.3486 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 8 1 0 13 5 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 6 1 0 17 15 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 2 1 0 8 24 1 6 25 9 1 0 26 9 1 0 27 11 1 0 28 11 1 0 29 12 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 16 1 0 34 19 1 0 35 19 1 0 36 20 1 0 37 21 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 22 1 0 M END > (2366) R91_5WH5_A_501 > (2366) -704734.6765410955 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.5444 2.2217 -0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 2.0159 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 0.5229 0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5466 -0.1020 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.1310 0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2774 -1.1438 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 -0.0919 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 1.2224 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 1.9497 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 1.5393 -0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.2271 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -0.1857 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.6608 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -2.0270 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -2.2654 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -0.9147 -0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1929 -0.1619 -1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -0.2259 -0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1965 -1.1394 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 1.9567 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 2.4657 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.4997 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 0.4096 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -2.1086 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 3.0208 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -1.1698 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 0.4943 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 -3.2480 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -1.8816 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 0.7771 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 0.4766 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -1.5780 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 7 1 0 14 13 1 0 15 14 2 0 15 6 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 5 24 1 1 25 9 1 0 26 12 1 0 27 12 1 0 28 15 1 0 16 29 1 6 30 17 1 0 18 31 1 6 32 19 1 0 M END > (2367) RAB_3GLQ_A_602 > (2367) -605054.7284720005 $$$$ RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -2.1774 0.3551 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 1.3107 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -0.8508 -0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6740 -1.2049 0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -0.6306 -0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8478 -1.8589 -0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 0.4614 0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4453 1.7498 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 0.3013 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 0.2671 -0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.7820 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 0.0134 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.7730 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -1.7110 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -0.4178 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -0.3354 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -2.2845 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 0.3849 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 1.9493 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -0.5947 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 1.1774 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -0.5915 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 2 1 0 3 14 1 6 15 4 1 0 5 16 1 6 17 6 1 0 7 18 1 1 19 8 1 0 20 9 1 0 21 9 1 0 22 10 1 0 M END > (2368) RB0_5IAI_A_501 > (2368) -360345.2587912925 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 1.5808 0.9851 0.6478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.0644 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 1.9997 0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 3.2757 0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 3.4789 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 4.5681 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 2.2279 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 2.2473 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 1.0935 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 1.1004 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5163 -0.0456 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 -0.0156 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 -1.2610 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 -2.5254 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -1.2869 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 -0.1256 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -0.1067 0.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 1.0365 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -1.2775 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -2.3712 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0102 -3.6024 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -2.5004 -0.1704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7175 -2.5795 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -1.3603 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1279 -1.5498 -2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -1.1880 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -0.7068 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 4.0838 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 2.0448 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 -0.3654 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 0.9933 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 -0.6670 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -3.3667 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 -2.4398 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 -2.7294 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 -2.2305 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -1.7221 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -0.9394 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -2.1284 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -3.9610 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -3.4548 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -1.9549 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -0.4201 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -2.3377 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -0.5136 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -2.1537 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 0.2256 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 13 1 0 16 15 2 0 16 9 1 0 17 16 1 0 18 17 1 0 18 7 1 0 18 1 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 22 1 0 25 24 1 0 26 24 1 0 27 26 1 0 28 4 1 0 29 10 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 19 1 0 38 19 1 0 20 39 1 6 40 21 1 0 22 41 1 6 42 23 1 0 24 43 1 1 44 25 1 0 45 26 1 0 46 26 1 0 47 27 1 0 M END > (2369) RBF_3A3B_A_191 > (2369) -835315.4580546237 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -1.5809 0.9851 -0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 2.0645 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 1.9999 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 3.2759 -0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 3.4791 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 4.5685 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 2.2280 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 2.2475 0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.0935 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.1004 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 -0.0457 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -0.0157 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -1.2614 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -2.5263 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -1.2872 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -0.1257 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -0.1067 -0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 1.0365 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -1.2771 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -2.3718 -0.0767 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0118 -3.6029 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -2.4999 0.1682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7185 -2.5758 -1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -1.3611 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1253 -1.5530 2.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -1.1882 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -0.7059 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 4.0840 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 2.0450 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -0.3715 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 0.9942 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 -0.6622 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -2.4431 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -2.7275 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -3.3681 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -2.2309 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -1.7210 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -0.9388 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.1307 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -3.9599 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 -3.4553 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -1.9518 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -0.4205 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -2.3414 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 -0.5143 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 -2.1539 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 0.2263 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 13 1 0 16 15 2 0 16 9 1 0 17 16 1 0 18 17 1 0 18 7 1 0 18 1 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 22 1 0 25 24 1 0 26 24 1 0 27 26 1 0 28 4 1 0 29 10 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 19 1 0 38 19 1 0 20 39 1 1 40 21 1 0 22 41 1 1 42 23 1 0 24 43 1 6 44 25 1 0 45 26 1 0 46 26 1 0 47 27 1 0 M END > (2370) RBF_4R38_C_201 > (2370) -835320.6186098751 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 1.5807 0.9852 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 2.0647 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.0002 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.2761 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 3.4792 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 4.5687 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 2.2279 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 2.2470 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 1.0931 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 1.0997 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.0461 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 -0.0164 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 -1.2611 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 -2.5252 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -1.2869 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -0.1258 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -0.1068 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 1.0365 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -1.2774 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -2.3711 0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0106 -3.6023 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -2.5002 -0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7177 -2.5792 1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.3605 -1.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1289 -1.5502 -2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -1.1881 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -0.7065 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 4.0845 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 2.0439 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5606 -0.3654 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2943 0.9924 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2009 -0.6684 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -3.3666 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -2.4388 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 -2.7296 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -2.2303 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 -1.7219 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -0.9391 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -2.1287 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -3.9606 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 -3.4547 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -1.9549 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 -0.4201 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -2.3381 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -0.5141 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -2.1539 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 0.2258 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 14 13 1 0 15 13 1 0 16 15 2 0 16 9 1 0 17 16 1 0 18 17 1 0 18 7 1 0 18 1 2 0 19 17 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 22 1 0 25 24 1 0 26 24 1 0 27 26 1 0 28 4 1 0 29 10 1 0 30 12 1 0 31 12 1 0 32 12 1 0 33 14 1 0 34 14 1 0 35 14 1 0 36 15 1 0 37 19 1 0 38 19 1 0 20 39 1 6 40 21 1 0 22 41 1 6 42 23 1 0 24 43 1 1 44 25 1 0 45 26 1 0 46 26 1 0 47 27 1 0 M END > (2371) RBF_5W4Z_B_502 > (2371) -835319.3629270695 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.3401 -1.0292 -0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 0.0479 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.3337 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -0.1026 0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 1.7140 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -1.6257 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 -2.0271 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 0.5498 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -1.0144 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7780 -0.5706 0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3673 -1.6371 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 0.4763 0.3880 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0628 -0.1380 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 0.9936 -0.9106 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5111 -0.1374 -1.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 2.2242 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 2.2459 0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 0.3871 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -1.0708 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -3.0044 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -2.0387 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.1001 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -1.5536 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 1.2693 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -0.6438 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 1.2614 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 3.1124 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 2.2739 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 1.7107 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 6 3 1 0 7 6 2 0 7 1 1 0 8 5 2 0 8 4 1 0 8 3 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 15 9 1 0 16 14 1 0 17 16 1 0 18 4 1 0 19 4 1 0 20 7 1 0 9 21 1 6 10 22 1 1 23 11 1 0 12 24 1 1 25 13 1 0 14 26 1 6 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2372) RBV_5AXD_A_502 > (2372) -569663.6935272001 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -3.1159 0.2036 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 1.4102 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 1.4161 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -2.5606 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -2.2672 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 0.2207 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -0.9877 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -0.9926 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 2.6196 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 0.1496 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -1.4326 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -1.3636 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -0.2864 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.7548 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 1.8099 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 0.6928 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -0.3914 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 2.3502 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -3.4923 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -2.6858 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -3.0969 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -2.1877 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 0.2333 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 -1.9160 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.4790 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 1.0426 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -2.1652 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.2298 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 2.4471 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.4988 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -0.4230 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 5 4 1 0 6 3 2 0 7 6 1 0 7 5 1 0 8 7 2 0 8 1 1 0 9 3 1 0 10 1 1 0 11 4 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 2 0 17 11 1 0 18 2 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 8 1 0 25 9 1 0 26 10 1 0 27 12 1 0 28 13 1 0 29 15 1 0 30 16 1 0 31 17 1 0 M END > (2373) RE2_3FTU_A_710 > (2373) -482011.92211219284 $$$$ RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 1.9827 -0.2638 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 0.6370 -0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.5981 0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 1.2644 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 -0.1332 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -1.0258 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 1.5720 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 0.7532 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -1.0915 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -0.9115 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -0.0984 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 1.4938 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.8531 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 1.5158 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 2.5905 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 0.1737 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.4773 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0469 1.2910 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -0.5419 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -1.7667 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 -1.6582 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -1.4544 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -0.2533 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 -1.6084 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 1 1 0 5 2 1 0 6 1 1 0 7 4 1 0 7 2 1 0 8 5 1 0 9 5 1 0 10 5 1 0 11 2 1 0 12 4 1 0 13 4 1 0 14 7 1 0 15 7 1 0 16 8 1 0 17 8 1 0 18 8 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 10 1 0 M CHG 2 5 1 6 -1 M END > (2374) REE_3MS5_A_391 > (2374) -312047.38292245014 $$$$ RDKit 3D 49 49 0 0 0 0 0 0 0 0999 V2000 4.0513 0.4982 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -0.5349 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.9231 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 -2.3918 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -1.3719 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -0.0782 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 0.8883 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 0.6791 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 1.6151 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 1.2433 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 2.0366 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 1.5871 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 0.2182 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 -0.7815 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -2.1685 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -2.6623 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 0.9512 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 1.7117 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -1.9411 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 2.9332 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 -0.0455 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 -0.2034 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5853 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -1.8963 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -2.6158 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -3.3304 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -2.5907 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 1.8468 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -0.2601 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 0.2473 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 3.1065 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 2.3267 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.5427 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 -2.8123 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 0.1060 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 1.4201 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.6682 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 1.4840 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 2.5839 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 1.9695 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -1.1678 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -2.6377 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -2.5005 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.7731 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 3.5371 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 3.4913 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -0.5360 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 -0.7382 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 0.8719 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 1 1 0 18 1 1 0 19 5 1 0 20 9 1 0 21 13 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 19 1 0 44 20 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 21 1 0 M END > (2375) RET_3HX3_A_400 > (2375) -536349.9161478275 $$$$ RDKit 3D 49 49 0 0 0 0 0 0 0 0999 V2000 4.4405 0.7402 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 0.0109 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -1.4837 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -2.0689 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -1.3139 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.0624 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 0.6332 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.0933 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 0.7595 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 0.0868 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 0.5484 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -0.2172 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2586 0.1653 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2019 -0.7350 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6333 -0.5720 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4142 -1.4274 -0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 0.9658 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 2.1067 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 -2.0781 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 2.1585 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5791 1.5382 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 0.1625 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 0.4500 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -1.9598 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 -1.6679 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -2.0446 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -3.1173 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 1.6697 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -0.9222 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -0.9227 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 1.5483 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 -1.2160 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -1.7044 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0197 0.4037 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 1.4645 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 1.5834 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 0.0195 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 2.7869 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.9930 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 2.5643 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -2.5963 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -1.4297 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.8362 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 2.5419 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 2.1908 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 2.8218 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 2.2870 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 1.7272 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 1.6591 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 1 1 0 18 1 1 0 19 5 1 0 20 9 1 0 21 13 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 17 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 19 1 0 44 20 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 21 1 0 49 21 1 0 M END > (2376) RET_4QYP_B_201 > (2376) -536354.5738187702 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 5.4237 1.2259 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 0.9138 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 -0.2436 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 2.1581 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 0.5282 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.2026 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 0.1519 1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 -0.0365 0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.1516 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -1.6248 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 -0.5654 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -2.0538 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -2.2955 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -1.7957 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -0.5801 -0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -2.6724 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -1.9654 -0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 -0.7190 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 0.3910 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 0.3799 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9751 1.6656 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 2.6293 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 1.9926 0.1382 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 0.3473 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 2.0300 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 1.5270 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 -0.4724 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -1.1291 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 0.0293 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 2.9576 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 1.9328 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 2.4910 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 0.3005 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 0.3839 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -2.1476 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -1.7088 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -0.0156 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -0.4123 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.4419 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -2.5933 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -3.3730 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9809 -0.5247 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 1.8682 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 3.6850 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 1 0 13 10 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 18 15 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 23 19 1 0 24 1 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 11 1 0 39 12 1 0 40 12 1 0 41 13 1 0 42 20 1 0 43 21 1 0 44 22 1 0 M END > (2377) RF1_3G1O_A_237 > (2377) -885562.4058631611 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 2.9652 -1.2212 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.8343 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 0.5157 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 0.8921 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 1.4883 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 1.0922 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -0.2629 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 -0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 0.2275 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -1.8853 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -1.8472 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -0.5531 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -0.0200 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -0.8787 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -0.3607 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 1.0115 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 1.8682 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 1.3582 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -2.2748 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -1.5619 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 2.5308 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 1.8172 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -2.7720 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -1.9439 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1429 -1.0271 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 1.4128 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 2.9374 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 2.0094 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 2 0 12 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 1 1 0 20 2 1 0 21 5 1 0 22 6 1 0 23 10 1 0 24 14 1 0 25 15 1 0 26 16 1 0 27 17 1 0 28 18 1 0 M END > (2378) RF2_3G1L_A_237 > (2378) -504627.57752126636 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -4.7008 0.2608 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 1.3719 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 1.2838 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -0.1622 2.0739 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -0.6598 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -1.9371 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -1.6914 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -2.0824 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -1.0297 -0.8517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -0.4112 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 1.1111 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -0.6491 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 0.8586 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 1.6335 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 1.5201 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 0.4657 -0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 2.6169 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 2.2380 -0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 0.9483 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 0.1143 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.4763 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.6143 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 -1.7820 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -1.5804 0.5823 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 0.1432 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 2.1973 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 1.9724 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -2.6400 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 -2.3980 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -0.6777 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -0.7635 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 1.5749 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 1.3850 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -1.1909 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -0.9302 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.1140 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 1.1516 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 2.6989 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 1.4881 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 -0.5375 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -2.7572 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 9 1 0 13 12 1 0 14 13 1 0 14 11 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 18 2 0 19 16 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 24 20 1 0 24 23 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 6 1 0 29 6 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 38 14 1 0 39 21 1 0 40 22 1 0 41 23 1 0 M END > (2379) RF3_3G1M_A_217 > (2379) -1110634.3702590151 $$$$ RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 2.6302 3.0782 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 2.3386 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.6583 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 0.8567 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -0.5193 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -1.2902 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -0.7070 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -1.5279 -1.7075 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 -1.3625 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 -0.3030 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 0.4847 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 1.4438 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 1.6057 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 0.8012 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -0.1543 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 -2.1083 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 0.6798 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 1.4499 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 1.7386 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 0.7375 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 0.9006 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -0.4493 -0.5354 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -1.2501 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -0.5090 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 2.1129 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 0.7291 1.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -0.3201 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -0.4359 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -1.7137 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -2.8402 1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -2.7341 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -1.4489 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -0.9924 1.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.2725 1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.9856 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -2.3610 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -2.3978 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3828 0.3385 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 2.0609 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 2.3541 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 0.9127 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 -0.7770 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 1.1558 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 2.5235 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 2.7507 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.5670 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 1.7472 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 -2.2198 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -0.8227 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 2.6266 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 2.5446 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 0.4314 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 -1.8583 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -3.8169 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -3.5963 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 9 2 0 17 7 1 0 18 17 2 0 18 4 1 0 19 3 1 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 2 0 24 20 1 0 25 2 1 0 26 25 1 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 31 30 1 0 32 31 2 0 32 27 1 0 33 32 1 0 34 33 2 0 34 26 1 0 35 5 1 0 36 6 1 0 37 8 1 0 38 11 1 0 39 12 1 0 40 13 1 0 41 14 1 0 42 15 1 0 43 17 1 0 44 18 1 0 45 19 1 0 46 19 1 0 47 21 1 0 48 23 1 0 49 24 1 0 50 25 1 0 51 25 1 0 52 28 1 0 53 29 1 0 54 30 1 0 55 31 1 0 M END > (2380) RFM_4YOJ_B_401 > (2380) -1146382.636164606 $$$$ RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 3.1221 -1.5109 0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.1916 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 0.7717 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3168 0.0400 -1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 1.6161 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 0.8770 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 0.1035 -0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4994 -1.0394 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3513 -2.1583 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -1.3514 -0.5871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4247 -2.4695 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 -0.1161 -0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3438 -0.0846 0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9364 1.1681 -0.8839 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6314 0.8704 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 2.2268 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.7509 1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -1.6251 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -0.2193 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.1660 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 1.4847 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -0.8985 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 2.0562 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 2.4090 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 -0.3123 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 -0.7305 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -2.9425 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -1.5945 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -2.1292 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -0.2641 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 0.4154 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 1.6412 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 2.5717 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 3.0720 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.5371 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 15 7 1 0 16 14 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 22 4 1 0 23 5 1 0 24 5 1 0 7 25 1 6 8 26 1 1 27 9 1 0 10 28 1 6 29 11 1 0 12 30 1 6 31 13 1 0 14 32 1 6 33 16 1 0 34 16 1 0 35 17 1 0 M END > (2381) RGG_3GA5_B_401 > (2381) -600028.9873791351 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -4.4104 -0.2700 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -0.4061 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 2.7755 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 0.9663 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -0.9239 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.1224 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.3983 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 0.0480 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -1.1920 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -1.3500 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 0.1543 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -0.8216 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -1.9936 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -1.9231 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -0.6915 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 0.4715 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.4197 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 1.6387 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 -1.3377 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3364 0.3076 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 1.8048 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 2.0895 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 2.2175 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -2.0220 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -2.3124 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -2.9388 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -2.8308 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 -0.6544 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 1.4395 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 1 2 0 6 4 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 8 1 0 11 7 1 0 11 5 2 0 12 5 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 18 7 1 0 18 3 2 0 19 2 1 0 20 2 1 0 21 4 1 0 22 6 1 0 23 7 1 0 24 9 1 0 25 10 1 0 26 13 1 0 27 14 1 0 28 15 1 0 29 16 1 0 M END > (2382) RGK_4BU6_A_2165 > (2382) -489578.67386389035 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.5823 0.0844 -0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 0.2075 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.0205 0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5339 -1.2765 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.0385 0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9272 1.4748 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 0.2119 -0.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0190 0.6661 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.1802 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7832 -1.2677 0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.7936 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -0.5354 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 1.2087 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 0.0843 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 1.8867 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 1.9419 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 0.2195 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.1143 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -2.0199 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.5989 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 1 5 15 1 6 16 6 1 0 7 17 1 6 18 8 1 0 9 19 1 6 20 10 1 0 M END > (2383) RIB_1RKD_A_311 > (2383) -359582.0056024617 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5821 -0.0829 -0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 -0.2087 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -0.0217 0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5343 1.2758 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.0388 0.1483 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9279 -1.4752 1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.2113 -0.9432 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0190 -0.6648 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 1.1804 -0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7829 1.2676 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 0.7956 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 0.5328 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.2106 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.0864 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -1.8871 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -1.9423 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -0.2183 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -0.1132 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 2.0207 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 0.5981 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 1 5 15 1 6 16 6 1 0 7 17 1 6 18 8 1 0 9 19 1 6 20 10 1 0 M END > (2384) RIB_3GO6_A_305 > (2384) -359589.3102044603 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.5820 -0.0843 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -0.2078 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.0206 -0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5340 1.2764 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0385 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9275 -1.4746 -1.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.2119 0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0188 -0.6658 1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 1.1802 0.2722 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7830 1.2676 -0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 0.7938 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 0.5349 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -1.2091 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -0.0844 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -1.8868 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -1.9426 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.2195 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 -0.1150 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 2.0200 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 0.5985 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 6 5 15 1 1 16 6 1 0 7 17 1 1 18 8 1 0 9 19 1 1 20 10 1 0 M END > (2385) RIB_4RK0_C_401 > (2385) -359589.0829048114 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.5821 -0.0840 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -0.2077 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.0207 -0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5339 1.2764 -0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.0386 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9272 -1.4752 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -0.2118 0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0189 -0.6657 1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 1.1803 0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7832 1.2677 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 0.7941 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 0.5350 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -1.2090 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -0.0847 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -1.8867 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -1.9420 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -0.2193 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 -0.1150 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 2.0201 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.5993 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 6 5 15 1 1 16 6 1 0 7 17 1 1 18 8 1 0 9 19 1 1 20 10 1 0 M END > (2386) RIB_4RK1_C_401 > (2386) -359589.41185737454 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.5819 -0.0828 0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -0.2088 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -0.0218 -0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5342 1.2757 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0389 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9281 -1.4751 -1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.2113 0.9432 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0187 -0.6648 1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 1.1804 0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7830 1.2676 -0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 0.7957 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.5327 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -1.2107 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -0.0866 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -1.8872 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -1.9420 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -0.2184 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -0.1132 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 2.0206 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 0.5982 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 6 5 15 1 1 16 6 1 0 7 17 1 1 18 8 1 0 9 19 1 1 20 10 1 0 M END > (2387) RIB_4XDA_A_401 > (2387) -359582.423850232 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.5821 0.0840 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 0.2080 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.0208 0.7974 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5341 -1.2763 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0386 0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9275 1.4748 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 0.2117 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0189 0.6656 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -1.1803 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7830 -1.2676 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -0.7942 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -0.5345 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 1.2094 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 0.0848 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 1.8868 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 1.9425 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 0.2192 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 0.1146 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -2.0202 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -0.5986 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 9 4 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 3 14 1 1 5 15 1 6 16 6 1 0 7 17 1 6 18 8 1 0 9 19 1 6 20 10 1 0 M END > (2388) RIB_6ILS_B_402 > (2388) -359581.0754054753 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -4.7611 -0.6942 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 0.4698 0.6762 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 0.4389 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 1.6233 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.7022 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 2.9513 -1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 3.2177 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.7049 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 2.8212 1.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 1.6959 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 0.6748 -0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -0.5095 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -1.7195 -0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -2.1049 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -1.5651 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -1.9304 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -1.4352 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.5722 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -0.2016 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6925 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -2.6777 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -3.8583 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -2.0037 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -0.6939 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -1.5678 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -0.6112 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 -0.7985 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 1.3695 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 2.4937 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 4.0065 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 2.3126 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 4.6362 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 3.8908 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 1.0176 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 2.0001 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 1.1780 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.7582 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -3.2021 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -2.6103 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -1.7283 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -0.1926 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 0.4705 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.4009 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 5 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 13 1 0 22 21 1 0 23 21 2 0 24 23 1 0 24 12 1 0 24 3 2 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 4 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 14 1 0 38 14 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 20 1 0 M CHG 2 13 1 22 -1 M END > (2389) RJE_5ANT_A_1157 > (2389) -703651.5638339214 $$$$ RDKit 3D 52 52 0 0 0 0 0 0 0 0999 V2000 -2.2199 1.4154 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 2.2653 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.7710 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 2.6111 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 1.1213 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 2.8278 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -3.7406 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -3.3407 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -1.5764 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 0.7734 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 0.0061 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 3.4928 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.2715 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 2.4099 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -2.8403 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.3879 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -1.6867 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 1.4227 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.3379 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -0.7692 -1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -0.8797 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 0.7949 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -1.2324 0.0192 S 0 0 0 0 0 6 0 0 0 0 0 0 2.5375 0.2015 0.4708 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.2895 0.9511 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 2.4555 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 1.5745 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 3.0670 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 -3.9589 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -3.2405 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 -4.6763 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 -2.5777 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -3.5550 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -4.2470 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -2.3294 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -2.0138 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -1.2553 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 1.5896 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 1.1222 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 0.4775 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -0.1668 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 0.2272 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 4.2666 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 3.9333 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -2.0974 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -1.0954 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 1.9426 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 2.8305 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -2.5924 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -0.6750 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -1.5296 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 0.9718 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 5 3 2 0 5 1 1 0 6 4 2 0 6 2 1 0 11 5 1 0 12 6 1 0 13 11 1 0 14 12 1 0 15 8 1 0 15 7 1 0 16 10 1 0 16 9 1 0 17 13 1 0 18 14 1 0 23 20 2 0 23 19 2 0 23 17 1 0 23 15 1 0 24 22 2 0 24 21 2 0 24 18 1 0 24 16 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 7 1 0 30 7 1 0 31 7 1 0 32 8 1 0 33 8 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 40 10 1 0 41 11 1 0 42 11 1 0 43 12 1 0 44 12 1 0 45 13 1 0 46 13 1 0 47 14 1 0 48 14 1 0 49 15 1 0 50 16 1 0 51 17 1 0 52 18 1 0 M END > (2390) RNN_3RNN_A_280 > (2390) -1150967.4950828322 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 1.4659 -0.4286 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0219 1.0009 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4759 1.1611 -0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2472 0.0330 0.1859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6934 -1.3299 -0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3839 -2.4714 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.5825 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.2661 1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 2.4158 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.1044 -0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -1.4046 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -0.5590 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 1.7065 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 1.1036 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 0.1415 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -1.4265 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -2.3879 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -3.4255 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -2.4084 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 -1.5269 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 0.8336 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 2.5947 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 1.0421 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 11 1 1 0 1 12 1 6 2 13 1 6 3 14 1 6 4 15 1 1 5 16 1 6 17 6 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 M END > (2391) RNS_1X8D_B_1106 > (2391) -384276.3010432391 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.3731 -1.4498 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -0.4401 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -0.7010 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.0245 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -3.0232 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -2.7377 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.1256 0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1019 0.1312 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 1.2654 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.4498 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 0.7019 -1.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -0.7369 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 0.2212 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 1.5759 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 2.3184 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 2.9830 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 3.4410 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 2.2702 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -2.1975 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -3.4873 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.5656 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -4.0391 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -3.5364 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -1.9927 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.3038 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 0.0893 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 1.2483 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -1.0787 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -1.1560 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 1.6205 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 3.0737 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 1.6178 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 3.8032 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 2.2441 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 4.3341 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 3.6688 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 1.5556 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 2.6048 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -3.3892 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -3.8669 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -4.1935 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 7 1 0 13 3 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 19 4 1 0 20 19 1 0 21 2 1 0 22 5 1 0 23 6 1 0 7 24 1 1 25 8 1 0 26 8 1 0 27 11 1 0 28 12 1 0 29 12 1 0 30 14 1 0 31 15 1 0 32 15 1 0 33 16 1 0 34 16 1 0 35 17 1 0 36 17 1 0 37 18 1 0 38 18 1 0 39 20 1 0 40 20 1 0 41 20 1 0 M END > (2392) ROL_3G4K_A_901 > (2392) -566889.760173889 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -3.0630 -0.1059 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 1.1707 0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9283 1.6259 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 0.8933 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -1.2113 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -1.8559 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 -2.5796 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 0.8071 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 0.4958 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 0.2682 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.3638 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 0.6778 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -0.0607 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1078 -1.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -0.2652 0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 0.0717 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -0.3373 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 1.9701 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 0.8782 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 0.9996 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.4223 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 0.1915 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 0.7631 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 1 1 0 6 5 2 0 7 6 2 0 8 4 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 4 1 0 13 10 1 0 14 13 2 0 15 13 1 0 16 1 1 0 17 1 1 0 2 18 1 1 19 3 1 0 20 8 1 0 21 9 1 0 22 11 1 0 23 12 1 0 M CHG 4 6 1 7 -1 13 1 15 -1 M END > (2393) RPN_1PX0_A_1001 > (2393) -473575.6560480097 $$$$ RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 3.8913 -1.7510 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -1.4984 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -2.3389 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -0.2541 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 0.2610 0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1544 -0.1982 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -1.3919 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -0.8871 -0.4734 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.5245 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -1.8669 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 1.7939 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 2.3563 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 2.4019 -0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 3.8367 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -1.5351 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -2.7891 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -1.1063 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 0.4658 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -0.0887 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 0.6171 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -0.4523 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -1.7336 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -2.2012 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -1.7296 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -2.9100 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -1.5061 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 1.8433 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 4.1334 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 4.2009 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 4.2714 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 1 10 8 1 0 11 5 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 4 1 0 5 19 1 6 20 6 1 0 21 6 1 0 22 7 1 0 23 7 1 0 24 10 1 0 25 10 1 0 26 10 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 14 1 0 M CHG 2 8 1 9 -1 M END > (2394) RSM_3HCH_A_1001 > (2394) -657863.1146222731 $$$$ RDKit 3D 58 61 0 0 0 0 0 0 0 0999 V2000 -2.7087 -2.0232 -1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.3001 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -0.3323 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 0.0671 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 1.1552 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 1.5572 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9853 0.9673 -0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 -0.0621 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -0.5579 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -1.3845 0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1942 -0.1679 0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.9317 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 1.0787 1.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 1.9584 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0355 2.3282 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 3.3630 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 2.8208 -0.3558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5863 3.8381 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 2.4516 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 1.4252 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -2.5936 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -2.5533 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 -1.9260 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -1.2838 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.7484 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -0.8450 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -1.4918 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -2.0327 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -2.6997 1.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -3.0052 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.2243 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 1.6657 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6505 2.3959 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1481 -0.5183 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 -1.3997 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.4700 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -0.2488 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 2.8562 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 2.7236 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 1.4475 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 4.2729 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 3.6235 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 1.9112 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 4.0863 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 4.7535 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 3.4394 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 3.3518 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 2.0418 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.5033 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 1.1937 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -2.5847 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -3.5011 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -1.2212 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -0.2449 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -0.4079 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -1.5756 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -2.9344 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -3.5330 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 17 1 0 20 19 1 0 20 14 1 0 21 10 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 28 1 0 30 29 1 0 30 22 2 0 31 3 1 0 32 5 1 0 33 6 1 0 34 8 1 0 35 9 1 0 10 36 1 1 37 11 1 0 14 38 1 1 39 15 1 0 40 15 1 0 41 16 1 0 42 16 1 0 17 43 1 6 44 18 1 0 45 18 1 0 46 18 1 0 47 19 1 0 48 19 1 0 49 20 1 0 50 20 1 0 51 21 1 0 52 21 1 0 53 24 1 0 54 25 1 0 55 26 1 0 56 27 1 0 57 29 1 0 58 30 1 0 M END > (2395) RT8_2XC3_A_1434 > (2395) -816925.9260483661 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -2.2426 0.1511 -1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 0.2317 0.1763 P 0 0 2 0 0 5 0 0 0 0 0 0 -1.0700 1.3908 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -1.3702 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -1.7891 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -0.6097 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 0.1574 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 1.5239 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -0.4838 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 0.2619 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 0.1558 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -2.1360 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -1.2510 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -2.4007 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -2.4120 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 0.0696 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -0.9490 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 2.1051 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 1.4929 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 1.9903 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -1.5197 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.4643 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.0388 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -0.7175 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 0.9031 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 0.7107 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 7 1 0 2 11 1 1 12 4 1 0 13 4 1 0 14 5 1 0 15 5 1 0 16 6 1 0 17 6 1 0 18 8 1 0 19 8 1 0 20 8 1 0 21 9 1 0 22 9 1 0 23 9 1 0 24 10 1 0 25 10 1 0 26 10 1 0 M CHG 2 3 -1 7 1 M END > (2396) RTK_4BGK_A_401 > (2396) -492711.2188629102 $$$$ RDKit 3D 51 51 0 0 0 0 0 0 0 0999 V2000 4.4867 0.7078 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -0.0250 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -1.5281 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 -2.0590 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 -1.2871 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -0.0558 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 0.6523 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 0.1158 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 0.7842 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.1133 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 0.5766 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 -0.1890 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 0.1974 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 -0.6786 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 -0.4483 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 -1.5515 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 0.8681 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 2.1037 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 -2.0127 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 2.1890 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 1.5772 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 0.1682 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4224 0.3769 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 -2.0101 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -1.7518 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -1.9975 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -3.1139 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 1.6883 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -0.9035 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -0.9004 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 1.5800 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -1.1932 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 -1.6648 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8796 0.4524 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9916 -0.2921 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0325 -1.7814 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 1.3681 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 1.4585 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -0.1011 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 2.0388 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 2.5459 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 2.7702 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.3441 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -2.8003 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -2.4888 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 2.8459 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 2.5750 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 2.2272 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1410 1.7112 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 2.3254 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 1.7494 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 9 1 0 21 13 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 21 1 0 M END > (2397) RTL_1AQB_A_185 > (2397) -537112.3995954379 $$$$ RDKit 3D 51 51 0 0 0 0 0 0 0 0999 V2000 -4.4880 -0.7098 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 0.0229 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 1.5251 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 2.0616 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 1.2906 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 0.0573 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -0.6501 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -0.1142 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -0.7827 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -0.1123 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.5765 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 0.1886 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 -0.1991 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 0.6779 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6312 0.4463 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3642 1.5533 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -2.1031 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 -0.8766 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 2.0196 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -2.1873 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -1.5816 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 -0.3829 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 -0.1660 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 1.7447 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6388 2.0068 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 3.1157 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 2.0047 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -1.6855 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 0.9044 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 0.9014 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.5804 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 1.1936 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 1.6660 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 0.2800 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 -0.4491 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 1.7928 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9459 -2.0336 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -2.7710 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 -2.5466 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 0.0904 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -1.4711 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -1.3751 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 2.4997 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 2.8045 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 1.3524 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -2.8441 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -2.2246 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -2.5742 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 -2.3263 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 -1.7180 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -1.7567 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 9 1 0 21 13 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 21 1 0 M END > (2398) RTL_1CRB_A_200 > (2398) -537108.695848581 $$$$ RDKit 3D 51 51 0 0 0 0 0 0 0 0999 V2000 4.4929 0.7111 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 -0.0238 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 -1.5251 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -2.0646 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -1.2938 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -0.0585 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 0.6492 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 0.1143 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 0.7831 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 0.1122 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 0.5759 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 -0.1891 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 0.1988 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -0.6768 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 -0.4442 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3682 -1.5500 0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 0.8871 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 2.1004 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -2.0255 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 2.1881 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 1.5801 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 0.3842 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 0.1603 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -1.7401 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -2.0082 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 -3.1183 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 -2.0100 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 1.6842 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -0.9037 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -0.9017 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 1.5795 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.1937 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 -1.6640 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9907 -0.2789 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 0.4522 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0410 -1.7886 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 1.3869 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -0.0770 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 1.4839 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 2.0245 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 2.7714 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 2.5445 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -2.8073 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -1.3593 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -2.5099 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 2.8433 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 2.2254 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 2.5768 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 2.3265 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 1.7139 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 1.7554 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 9 1 0 21 13 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 21 1 0 M END > (2399) RTL_4QZU_C_201 > (2399) -537106.6072787748 $$$$ RDKit 3D 51 51 0 0 0 0 0 0 0 0999 V2000 -4.4978 0.7115 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 -0.0261 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 -1.5261 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -2.0705 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.2984 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 -0.0604 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 0.6486 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 0.1164 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 0.7863 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 0.1158 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.5793 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -0.1867 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 0.2001 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1524 -0.6765 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6343 -0.4455 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 -1.5523 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 2.0967 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 0.8968 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -2.0327 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.1917 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 1.5813 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 0.3849 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 0.1520 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -1.7352 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6399 -2.0107 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -3.1228 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 -2.0222 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 1.6824 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -0.9005 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.8982 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 1.5832 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -1.1917 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -1.6636 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 -0.2803 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8867 0.4504 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0460 -1.7899 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 2.7703 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 2.5419 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 2.0141 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 1.4948 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 1.3994 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -0.0642 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -1.3669 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -2.5236 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -2.8096 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 2.2285 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.5833 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 2.8449 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 1.7545 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 2.3279 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 1.7169 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 1 1 0 18 1 1 0 19 5 1 0 20 9 1 0 21 13 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 14 1 0 34 15 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 17 1 0 39 17 1 0 40 18 1 0 41 18 1 0 42 18 1 0 43 19 1 0 44 19 1 0 45 19 1 0 46 20 1 0 47 20 1 0 48 20 1 0 49 21 1 0 50 21 1 0 51 21 1 0 M END > (2400) RTL_5H8T_A_201 > (2400) -537109.1855169743 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -0.1265 2.6200 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 1.4332 -0.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1191 1.4414 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6783 2.4682 -0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 0.1079 -0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0785 0.0639 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -1.0435 0.3042 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5219 -2.4132 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 -2.6895 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -1.0004 0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 0.1775 0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3630 0.0650 0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -1.0426 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 1.1356 0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 0.7632 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.5744 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -1.2902 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.5317 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 2.5894 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 1.3642 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 1.5794 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 3.2804 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.0024 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 0.9065 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -0.9415 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -3.1892 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -2.4451 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 -1.9266 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 0.2944 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -2.0121 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -2.2219 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -1.5410 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 0.3784 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 14 2 0 16 15 1 0 16 13 2 0 17 16 1 0 18 17 1 0 19 1 1 0 2 20 1 6 3 21 1 1 22 4 1 0 5 23 1 6 24 6 1 0 7 25 1 1 26 8 1 0 27 8 1 0 28 9 1 0 11 29 1 1 30 13 1 0 31 17 1 0 32 17 1 0 33 18 1 0 M END > (2401) RUG_3G2I_A_998 > (2401) -607545.6175217004 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.8485 -1.3624 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -0.3161 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -0.2017 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 1.0179 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 1.1215 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 0.9615 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 1.7877 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -0.3657 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.9124 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -0.1864 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -1.3758 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.9985 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 1.8621 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.4148 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 2.1225 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 2.7897 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 1.8454 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 1.4526 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 -0.8728 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -0.3448 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.9479 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 0.1601 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 -1.1271 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 0.5596 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -1.0418 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.5605 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -2.3037 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 8 1 0 12 4 1 0 13 4 1 0 14 5 1 0 15 5 1 0 16 7 1 0 17 7 1 0 18 7 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 11 1 0 27 11 1 0 M CHG 2 3 -1 8 1 M END > (2402) RUJ_4BHI_A_401 > (2402) -336715.71178634313 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 4.3518 -0.4946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 0.8968 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -1.3130 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 1.5233 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.3468 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 0.8529 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -0.1863 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.6909 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 0.7201 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -0.0718 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 0.9663 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -1.0323 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.1672 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 1.0579 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 0.2959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 -0.9399 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 1.4934 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -2.3895 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 2.5976 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -2.3773 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 1.9101 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 1.5803 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 1.6031 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 0.2047 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -2.1312 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 7 6 2 0 7 5 1 0 8 3 2 0 9 8 1 0 9 4 2 0 10 7 1 0 12 5 2 0 13 10 1 0 13 8 1 0 14 10 2 0 14 9 1 0 15 12 1 0 15 11 1 0 15 6 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 11 1 0 23 11 1 0 24 11 1 0 25 13 1 0 M END > (2403) S0D_3WK7_A_603 > (2403) -404522.4971603659 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 0.0510 0.0792 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -0.9691 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 1.4295 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 0.5026 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 -0.0240 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -0.6573 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -0.1790 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.0419 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 0.4280 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.8955 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 1.5145 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.2516 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -0.7714 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -2.2479 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 2.4493 -0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.6892 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -0.4930 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 1.0377 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.5058 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -1.7321 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -1.2396 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 0.3156 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 1.0302 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.5244 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 0.2865 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.5066 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.5750 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -1.4904 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -2.4302 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 2.4502 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -2.9710 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -2.2563 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 1 0 11 4 1 0 11 3 1 0 12 9 1 0 12 8 1 0 12 1 1 0 13 10 1 0 13 4 1 0 13 2 1 0 14 2 1 0 15 3 2 0 16 4 2 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 10 1 0 30 11 1 0 31 14 1 0 32 14 1 0 M END > (2404) S0G_3WKA_A_603 > (2404) -477367.96425578336 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.9587 -1.6177 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 -0.5632 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -2.1821 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -0.9532 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -1.0978 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0656 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -1.6876 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.2171 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.4971 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.6189 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 0.3812 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 0.2554 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 1.8289 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 2.0599 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -0.0062 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.0566 1.3475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 0.8914 -1.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 2.3071 1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -2.0007 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 -0.1198 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 -3.0095 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -1.4211 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -1.6778 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 0.7625 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -2.1302 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -0.1186 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -0.6027 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 2.8398 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 2.4311 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 0.5735 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -0.7831 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 0.9222 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 4 2 0 6 2 1 0 7 3 2 0 8 4 1 0 9 5 1 0 10 7 1 0 10 6 2 0 11 8 2 0 12 11 1 0 12 9 2 0 14 13 1 0 15 10 1 0 16 13 1 0 16 11 1 0 17 15 1 0 17 14 1 0 17 12 1 0 18 13 2 0 19 1 1 0 20 2 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 15 1 0 32 16 1 0 M END > (2405) S0I_3WKB_A_603 > (2405) -480238.55777337396 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7960 -1.1109 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.2694 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 1.1630 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 0.6119 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 0.9618 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1847 -2.1334 0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -1.1802 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -0.2328 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -0.3302 -1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -1.0414 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 2.1579 -0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 0.5299 -0.4426 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -0.2501 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 1.4770 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 1.0559 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -1.9839 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.8385 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 1.9847 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 2.9130 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 1 2 0 8 7 1 0 8 5 1 0 9 8 2 0 10 1 1 0 11 5 1 0 12 10 1 0 12 3 1 0 13 4 1 0 14 4 1 0 5 15 1 1 16 7 1 0 17 10 1 0 18 11 1 0 19 11 1 0 M END > (2406) S2P_3BFT_C_264 > (2406) -617054.6381097744 $$$$ RDKit 3D 44 46 0 0 0 0 0 0 0 0999 V2000 3.6383 0.6248 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -0.7338 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -1.2043 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -0.2786 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 1.0863 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 1.5511 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 2.0865 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 1.7899 -0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 3.1815 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 2.8599 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -1.6330 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -2.6773 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.9387 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -3.2115 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 2.5658 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 1.6911 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 0.3107 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 -0.1653 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 0.7245 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -0.5242 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -1.8054 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -2.2715 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -1.4508 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 0.9935 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -0.6225 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 3.3526 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -1.1631 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -3.2031 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -4.0054 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -2.5744 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.4346 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -4.2919 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -2.7786 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -2.9775 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 2.8759 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 3.4525 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 2.1693 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 1.5946 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 0.1525 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 1.1818 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -0.1586 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 -2.4401 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -3.2711 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -1.8049 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 7 2 0 10 6 1 0 11 2 1 0 12 3 1 0 13 12 1 0 14 12 1 0 15 8 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 19 8 1 0 20 17 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 4 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 21 1 0 43 22 1 0 44 23 1 0 M END > (2407) S36_4L93_A_301 > (2407) -638696.044102417 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 4.5650 0.9663 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 -0.3795 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -1.3132 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -0.8994 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 0.4448 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 1.3668 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.9511 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 0.2961 -0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 0.6454 -0.7704 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4378 -0.4412 -0.9858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1078 0.5416 -2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -0.4130 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -1.6078 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 -1.6154 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1852 -0.4259 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 0.7689 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 0.7770 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 1.8858 0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 -0.8032 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 -1.1491 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 1.6802 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -2.3552 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -1.6358 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 2.3991 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -0.4267 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 1.4611 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -1.4422 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 0.1739 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 1.2889 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -2.5413 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 -2.5529 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1324 -0.4296 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 1.7016 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 1.7196 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 9 1 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 7 2 0 19 2 1 0 20 19 3 0 21 1 1 0 22 3 1 0 23 4 1 0 24 6 1 0 25 8 1 0 9 26 1 1 10 27 1 6 28 11 1 0 29 11 1 0 30 13 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 17 1 0 M END > (2408) S38_3ANS_B_602 > (2408) -528071.5821464823 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 4.0815 -0.5815 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -1.5104 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 -1.0685 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 0.2661 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 1.1710 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 0.7545 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -1.2037 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -2.5140 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -2.7581 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 -3.4179 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 2.5729 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -1.9873 0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 3.1299 1.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 3.1842 1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -1.6408 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -0.8500 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -0.5620 -0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -1.0553 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -1.8583 1.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -2.1542 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -0.5632 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 -1.4616 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 0.6267 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -2.8827 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 -0.9956 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 2.8514 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 3.1830 0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 2.9070 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 2.3082 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 2.0045 -1.9374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 2.2657 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 2.0129 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 0.6084 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 1.4490 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -3.6969 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -4.4280 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -3.0752 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7265 -3.4178 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 4.0004 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -0.4465 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -2.8168 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -3.1713 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 -3.3997 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 -3.1944 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3080 -1.2777 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7713 0.0882 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3030 -1.4290 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 3.1639 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 2.0186 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 1.3829 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 1.5126 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 2.9396 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 2 0 9 2 1 0 10 8 1 0 11 5 1 0 12 3 1 0 13 11 2 0 14 11 1 0 15 12 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 18 1 0 22 21 1 0 23 21 2 0 24 22 1 0 25 22 1 0 26 14 1 0 27 26 2 0 28 27 1 0 29 28 2 0 30 29 1 0 31 30 2 0 31 26 1 0 32 29 1 0 33 4 1 0 34 6 1 0 35 9 1 0 36 10 1 0 37 10 1 0 38 10 1 0 39 14 1 0 40 16 1 0 41 20 1 0 42 24 1 0 43 24 1 0 44 24 1 0 45 25 1 0 46 25 1 0 47 25 1 0 48 28 1 0 49 31 1 0 50 32 1 0 51 32 1 0 52 32 1 0 M END > (2409) S41_3S41_A_4000 > (2409) -929233.4507869133 $$$$ RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.1604 1.9260 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 1.0246 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -0.2983 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -1.3892 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -2.5166 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -1.0163 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 1.2713 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 0.2932 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.7341 -0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 -0.1549 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -0.5257 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 -1.8142 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 2.2472 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 1.7010 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 0.4195 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -0.9178 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -0.6494 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 2 1 0 8 7 1 0 8 6 2 0 9 8 1 0 10 9 1 0 11 3 1 0 12 6 1 0 13 7 1 0 14 9 1 0 15 10 1 0 16 10 1 0 17 10 1 0 M END > (2410) S76_5FSO_A_1158 > (2410) -319937.55028547975 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 0.4567 -3.7341 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -2.8379 -0.4262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 -2.0030 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -2.0458 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -2.9947 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -3.8426 -0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -3.1130 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -1.0649 1.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -0.4615 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.9662 1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.3765 1.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9718 -0.4992 -0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8419 0.7649 -0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0830 1.7609 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2611 0.9936 1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 2.7778 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 2.0556 -1.6070 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 1.7351 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 2.9258 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 2.7456 0.3599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3067 1.5831 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 0.3392 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 -0.4155 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 0.3270 -0.8822 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 1.5670 -0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 2.5176 1.6876 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 0.5401 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -1.6483 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -4.4527 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -3.7660 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -2.3393 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 0.3615 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -0.8659 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -0.4210 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 1.1312 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 2.3075 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 3.4617 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 3.3379 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 1.4846 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 0.8680 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 3.0705 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 3.8296 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 3.6442 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -0.0741 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 2.4291 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 3.3035 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -0.3672 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 -2.3923 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 8 2 0 10 9 1 0 10 3 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 11 1 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 24 1 0 25 21 2 0 26 20 1 0 27 13 1 0 28 12 1 0 29 1 1 0 30 7 1 0 31 7 1 0 32 9 1 0 11 33 1 1 12 34 1 6 13 35 1 6 14 36 1 1 37 16 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 19 1 0 20 43 1 1 44 22 1 0 45 26 1 0 46 26 1 0 47 27 1 0 48 28 1 0 M END > (2411) S8M_5EEG_B_401 > (2411) -1077979.079533865 $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 0.2170 0.3267 -1.0058 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0889 -0.0372 -1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 1.1861 0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3820 2.4132 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 1.5048 0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8727 2.1568 1.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 0.2179 0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9291 0.5030 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.5385 -0.6852 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0246 -0.8194 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -1.8732 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -1.6948 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 1.9917 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.9512 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -2.4424 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 -0.8200 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -1.8053 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 1.0638 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -0.1555 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -0.6656 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 0.9414 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 0.5992 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 2.2855 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 2.1529 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 2.8633 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -0.4074 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 1.1677 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 0.0880 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -2.4626 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -2.4243 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -1.0260 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 1.5479 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -2.4459 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -3.3265 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -0.4303 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -2.1786 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 0.7258 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 1.6213 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 13 1 0 19 18 1 0 19 16 2 0 20 19 1 0 20 17 2 0 20 2 1 0 1 21 1 6 3 22 1 1 23 4 1 0 5 24 1 6 25 6 1 0 7 26 1 1 27 8 1 0 9 28 1 6 29 11 1 0 30 11 1 0 31 12 1 0 32 13 1 0 33 14 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 18 1 0 M END > (2412) SA0_6RJO_B_501 > (2412) -648507.2177373108 $$$$ RDKit 3D 39 40 0 0 0 0 0 0 0 0999 V2000 4.3182 2.4288 -1.4029 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 1.4468 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 0.2338 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 1.6835 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 0.6640 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -0.5558 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 -0.7778 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 -2.1162 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -2.0660 -0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -1.4275 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -1.4450 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.8371 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -0.7806 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -0.1710 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -0.1897 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 0.4525 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.4098 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 1.0473 0.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2265 2.1244 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 0.0135 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9345 0.1105 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 -0.9649 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 0.0858 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 2.6435 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 0.8252 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -1.3435 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -2.5834 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -2.7784 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.9471 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.8425 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -0.7367 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.3287 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 0.9768 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 1.5018 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 2.9160 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 1.6880 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 2.5447 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 -1.7189 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -1.0217 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 12 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 18 1 0 21 20 2 0 22 20 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 8 1 0 28 8 1 0 29 11 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 16 1 0 18 34 1 1 35 19 1 0 36 19 1 0 37 19 1 0 38 22 1 0 39 22 1 0 M END > (2413) SAG_2V5Z_B_1498 > (2413) -639146.9696964773 $$$$ RDKit 3D 49 51 0 0 0 0 0 0 0 0999 V2000 -4.2743 -1.6301 -1.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -0.9189 -0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4771 0.5599 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 1.4581 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 0.6989 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 -1.6288 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -1.4097 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -1.2184 -0.0519 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -2.9459 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -0.5534 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 0.9699 0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5923 1.4130 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 1.5851 -0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4807 2.6648 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 2.0869 -0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8933 3.3830 -1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 1.9742 0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7291 1.2021 0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 1.5899 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 0.7251 0.8539 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -0.3255 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -1.5622 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -1.9611 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.3792 -0.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -1.9958 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -0.8706 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -0.0411 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -1.0575 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -2.4927 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 -0.9044 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -2.6957 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -1.2463 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -2.2323 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 -0.4726 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 -3.0040 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -3.2242 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -3.6032 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -0.8944 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -0.9535 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 1.3571 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 0.8122 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 2.2906 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 1.4286 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 3.7659 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 2.9747 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 2.5397 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -2.8276 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 -1.3236 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -2.6995 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 2 1 0 7 6 1 0 8 7 1 1 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 17 12 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 21 1 0 27 18 1 0 28 1 1 0 29 1 1 0 2 30 1 6 31 6 1 0 32 6 1 0 33 7 1 0 34 7 1 0 35 9 1 0 36 9 1 0 37 9 1 0 38 10 1 0 39 10 1 0 11 40 1 1 13 41 1 6 42 14 1 0 15 43 1 6 44 16 1 0 17 45 1 1 46 19 1 0 47 23 1 0 48 23 1 0 49 25 1 0 M CHG 2 5 -1 8 1 M END > (2414) SAM_5LSU_B_1304 > (2414) -1059589.5830233314 $$$$ RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -2.8229 -1.8749 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -3.0910 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.5118 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 -2.8495 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -5.0412 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -4.7794 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -3.4246 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -1.8556 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 1.8942 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 0.5242 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 0.3811 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 2.1522 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 4.4796 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 0.9518 2.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 1.7954 1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 1.2621 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -0.0668 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -4.0942 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -1.8431 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -0.7003 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 0.5171 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 2.4720 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.6411 -0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 1.8290 -0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -0.6515 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -2.4773 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 1.7146 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 2.6527 -1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 2.2524 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 3.4181 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -2.1583 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -3.8767 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -6.0510 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -5.5632 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 -2.8106 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 0.0139 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 4.5407 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 4.3674 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 5.3853 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 0.5517 3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 0.1261 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.5806 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 -0.7753 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -0.7290 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 2.1606 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 2.1295 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 3.5558 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 2.2335 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -0.6411 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 1.4900 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 1.8770 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 3.1489 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 1 1 0 6 5 2 0 7 6 1 0 7 2 1 0 11 3 2 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 2 0 17 3 1 0 18 5 1 0 18 4 2 0 19 8 2 0 19 2 1 0 20 8 1 0 21 20 2 0 21 10 1 0 21 9 1 0 22 9 1 0 23 9 2 0 24 23 1 0 24 10 1 0 25 19 1 0 25 10 2 0 26 7 2 0 26 4 1 0 27 12 2 0 27 11 1 0 28 27 1 0 29 28 1 0 30 13 1 0 30 12 1 0 31 1 1 0 32 2 1 0 33 5 1 0 34 6 1 0 35 8 1 0 36 11 1 0 37 13 1 0 38 13 1 0 39 13 1 0 40 14 1 0 41 14 1 0 42 14 1 0 43 17 1 0 44 20 1 0 45 22 1 0 46 22 1 0 47 22 1 0 48 24 1 0 49 25 1 0 50 29 1 0 51 29 1 0 52 29 1 0 M END > (2415) SAV_4O78_A_201 > (2415) -858806.607539274 $$$$ RDKit 3D 48 51 0 0 0 0 0 0 0 0999 V2000 -6.8282 -0.0288 0.4535 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 0.2995 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 1.4382 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 1.7621 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 0.9519 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -0.1759 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 -0.5099 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 1.3420 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 2.6549 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 2.6903 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 1.4641 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 1.1428 -0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6901 1.0156 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 0.5904 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 1.5783 0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3563 1.2112 0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 1.7136 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 2.1686 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.5672 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 -0.8608 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -1.4270 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -2.7373 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2336 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -4.6339 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -3.5541 -0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -2.9893 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -1.6362 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 2.0526 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 2.6486 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -0.7863 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -1.3789 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 3.5987 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 0.1643 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.2649 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.9729 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -0.4024 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 0.5263 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 2.5587 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 0.3307 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 0.7463 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 2.4304 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 3.1428 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 2.2739 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -4.8538 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -5.1694 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -4.9324 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -3.6664 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 -1.1902 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 5 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 18 12 1 0 19 11 1 0 19 8 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 1 0 25 22 2 0 26 25 1 0 27 26 2 0 27 20 1 0 28 3 1 0 29 4 1 0 30 6 1 0 31 7 1 0 32 10 1 0 12 33 1 6 34 13 1 0 35 13 1 0 36 14 1 0 37 14 1 0 15 38 1 1 39 16 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 18 1 0 44 24 1 0 45 24 1 0 46 24 1 0 47 26 1 0 48 27 1 0 M END > (2416) SB0_4FA2_A_402 > (2416) -781219.5994590698 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 6.9527 1.6443 -0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8606 -0.2733 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 0.2151 -0.2822 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 1.2041 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 1.2641 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 0.1000 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -1.1341 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -1.1991 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 -0.0312 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -4.1667 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -2.9957 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 -1.9183 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -2.0659 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -3.3075 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -4.3131 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -1.2931 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -0.1530 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 0.8932 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.3829 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -0.9981 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 2.4428 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 3.2717 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 2.8906 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 1.7067 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 0.8860 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 1.2392 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 3.6961 -0.0897 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 0.4232 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 -1.2837 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 -0.2255 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 2.1228 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 2.2071 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 -2.0340 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -2.1423 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 -2.9208 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 -0.9906 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -3.4614 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -5.2889 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 1.8737 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 2.7229 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 4.2001 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 1.4444 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -0.0342 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 1 1 5 4 2 0 6 5 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 17 16 2 0 17 9 1 0 18 17 1 0 19 18 1 0 20 19 2 0 20 16 1 0 20 13 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 26 19 1 0 27 23 1 0 28 2 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 5 1 0 33 7 1 0 34 8 1 0 35 11 1 0 36 12 1 0 37 14 1 0 38 15 1 0 39 18 1 0 40 21 1 0 41 22 1 0 42 24 1 0 43 25 1 0 M CHG 2 1 -1 3 1 M END > (2417) SB2_3MPA_A_361 > (2417) -971533.5524524067 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.5170 2.1066 0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -2.0649 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 1.9986 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 0.8870 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.2224 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 1.3868 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 0.0833 -0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9224 -0.7438 0.7349 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4344 -0.8187 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -0.6300 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6415 -0.0844 -1.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3148 1.5611 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 1.1165 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -1.4899 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 0.4861 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -0.9079 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -1.1833 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -1.9556 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 2.1557 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 -2.0376 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 2.3710 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.3106 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.2424 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -1.7796 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.0126 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 0.6583 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 2.1383 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 1.6432 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -2.3095 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -1.6844 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -2.1983 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -1.8298 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 -2.9519 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -1.8388 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 10 5 1 1 11 10 1 0 11 7 1 0 12 7 1 0 12 1 1 0 13 6 1 0 13 5 1 0 13 3 2 0 14 11 1 0 14 10 1 0 15 6 1 0 15 4 2 0 16 15 1 0 17 16 2 0 17 5 1 0 18 16 1 0 19 1 1 0 20 2 1 0 21 6 1 0 7 22 1 6 8 23 1 1 24 9 1 0 25 9 1 0 11 26 1 6 27 12 1 0 28 12 1 0 29 14 1 0 30 14 1 0 31 17 1 0 32 18 1 0 33 18 1 0 34 18 1 0 M END > (2418) SCT_1OF1_B_500 > (2418) -550912.8756821885 $$$$ RDKit 3D 45 48 0 0 0 0 0 0 0 0999 V2000 -3.1866 2.0732 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 1.2382 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 2.0879 0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 3.3698 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 3.3576 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -0.0802 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -0.5578 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.2435 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.6140 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 2.5375 1.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -2.0194 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 2.2378 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.5466 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 0.4840 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -0.1509 0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 0.2640 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 1.2772 -1.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 1.9006 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -2.9006 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -4.2743 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -4.8077 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -3.9709 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -2.6027 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 1.6496 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -0.3620 -1.9472 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 0.7523 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -2.4106 0.8333 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 -1.8094 -0.4606 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 4.2877 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -0.2046 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 3.4904 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 1.6001 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 3.1816 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 0.1263 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 2.7128 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -4.9056 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -5.8773 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -4.3607 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 1.0954 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 2.5371 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -0.1752 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 -1.2207 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1763 0.4275 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -0.1224 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 1.2887 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 7 1 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 11 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 11 1 0 24 1 1 0 25 16 1 0 26 24 1 0 27 19 1 0 28 23 1 0 29 5 1 0 30 8 1 0 31 10 1 0 32 12 1 0 33 12 1 0 34 14 1 0 35 18 1 0 36 20 1 0 37 21 1 0 38 22 1 0 39 24 1 0 40 24 1 0 41 25 1 0 42 25 1 0 43 26 1 0 44 26 1 0 45 26 1 0 M END > (2419) SCX_2R3M_A_501 > (2419) -827133.9921830333 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 -2.9521 1.8532 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 1.0025 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.8436 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 3.1317 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 3.1350 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -0.3171 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -0.8215 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -0.0176 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 1.3515 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 2.2671 1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -2.2801 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 1.9483 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.2964 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 0.2067 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -0.4185 -0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 0.0112 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 1.0908 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 1.7421 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -3.0773 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -4.4524 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -5.0535 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -4.2693 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -2.8923 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 1.4833 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 0.2351 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 0.2784 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 4.0711 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -0.4682 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 3.2231 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 1.2795 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 2.8776 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -0.1863 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -0.5381 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 1.4108 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 2.5822 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -2.5950 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -5.0596 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -6.1291 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -4.7323 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 -2.2954 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 2.3381 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -0.3596 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 0.2584 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 0.3327 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.2861 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 7 1 0 12 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 11 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 11 1 0 24 1 1 0 25 24 1 0 26 25 1 0 26 24 1 0 27 5 1 0 28 8 1 0 29 10 1 0 30 12 1 0 31 12 1 0 32 14 1 0 33 16 1 0 34 17 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 21 1 0 39 22 1 0 40 23 1 0 41 24 1 0 42 25 1 0 43 25 1 0 44 26 1 0 45 26 1 0 M END > (2420) SCZ_2R3N_A_501 > (2420) -681574.6160779861 $$$$ RDKit 3D 66 69 0 0 0 0 0 0 0 0999 V2000 2.3950 0.9273 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 0.3413 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 0.9581 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 2.2942 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 2.8992 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 2.4624 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 3.0730 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 2.9331 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 2.8921 0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 0.0603 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -1.0627 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -0.8838 0.5328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -2.2941 2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -1.8055 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -3.0871 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -3.9871 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -3.6430 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -2.3360 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -1.4428 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -4.6257 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -4.5566 -0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -5.6417 -1.6994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.9963 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -0.7305 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 0.3521 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 1.6138 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 1.7907 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 0.6686 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 -0.5681 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 0.9007 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0917 -0.1861 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 3.0204 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 3.6100 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 2.5541 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 3.8905 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.5886 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 0.6120 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 2.5937 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 3.9862 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.7496 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 2.7709 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.1589 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 2.6584 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 2.4892 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 4.0147 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 0.2457 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -2.0818 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -2.6379 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -3.1041 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -3.3674 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -4.9924 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 -0.4763 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -6.3038 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -5.6696 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -2.7946 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 0.2470 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 -1.4268 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 0.2259 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2857 -0.9566 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -0.6288 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 3.0215 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 3.7348 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 4.5875 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 3.9524 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 4.3913 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 4.3766 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 6 1 0 9 4 2 0 10 3 1 0 11 10 2 0 12 11 1 0 12 2 1 0 13 11 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 17 1 0 21 20 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 24 1 0 30 28 1 0 31 30 1 0 32 27 1 0 33 32 1 0 34 26 1 0 35 34 1 0 36 1 1 0 37 1 1 0 38 5 1 0 39 5 1 0 40 7 1 0 41 7 1 0 42 7 1 0 43 8 1 0 44 8 1 0 45 8 1 0 46 10 1 0 47 13 1 0 48 13 1 0 49 13 1 0 50 15 1 0 51 16 1 0 52 19 1 0 53 22 1 0 54 22 1 0 55 23 1 0 56 25 1 0 57 29 1 0 58 31 1 0 59 31 1 0 60 31 1 0 61 33 1 0 62 33 1 0 63 33 1 0 64 35 1 0 65 35 1 0 66 35 1 0 M END > (2421) SD1_3MNR_P_233 > (2421) -997130.6993371394 $$$$ RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.2793 0.0368 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.6384 -0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -0.7438 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -0.2325 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0378 0.6385 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 0.6098 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -0.7701 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 1.6016 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 -0.6271 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 1.2341 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -2.1911 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -1.9743 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 1.3904 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 0.0705 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 1.6746 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 0.2758 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 0.1543 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -1.4425 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 4 1 1 0 5 4 1 0 6 5 1 0 8 6 2 0 9 7 1 0 9 6 1 0 10 1 1 0 11 2 1 0 12 2 1 0 13 10 1 0 4 14 1 6 15 5 1 0 16 5 1 0 17 7 1 0 18 9 1 0 M END > (2422) SD4_4R4Y_A_301 > (2422) -356434.799281217 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -5.4931 -2.9705 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -2.3488 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -1.0472 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -0.4895 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -1.2202 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -2.5028 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -3.0518 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -0.6959 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -1.4803 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 -0.9056 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 0.3359 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 1.0060 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 0.5356 -0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 2.2397 -1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 2.9482 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 3.9307 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 4.8117 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 4.1066 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 3.1336 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -1.5311 0.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 -0.9269 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -1.5513 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -2.9538 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -3.5427 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -2.9653 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 0.8968 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 1.0660 1.5610 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 1.2164 1.4565 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 1.8512 -0.2118 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 -3.8453 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3397 -2.4352 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -0.5070 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -3.1164 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -2.4577 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 3.5032 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 2.2265 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 4.5565 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 3.3595 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 4.8599 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 3.5413 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 2.5462 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 3.6928 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 -1.1220 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 0.1443 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 -1.1848 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 -1.3002 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -4.6136 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 -3.3681 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -3.4296 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -3.1718 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 14 1 0 20 10 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 4 1 0 27 26 1 0 28 26 1 0 29 26 1 0 30 1 1 0 31 1 1 0 32 3 1 0 33 6 1 0 34 9 1 0 35 15 1 0 36 15 1 0 37 16 1 0 38 16 1 0 39 18 1 0 40 18 1 0 41 19 1 0 42 19 1 0 43 21 1 0 44 21 1 0 45 22 1 0 46 22 1 0 47 24 1 0 48 24 1 0 49 25 1 0 50 25 1 0 M END > (2423) SD5_5M7E_B_505 > (2423) -927506.5625802784 $$$$ RDKit 3D 45 49 0 0 0 0 0 0 0 0999 V2000 6.7308 -1.4332 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 0.1514 1.9432 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -0.7070 1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 -0.9668 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -1.3353 1.7347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 0.6797 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 1.4358 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -0.1111 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -0.4280 -0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 0.2966 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -1.3559 -1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -0.1652 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -1.0321 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -0.0025 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 0.7762 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 1.3549 -0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3181 2.4948 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 3.0037 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 1.9355 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 0.6593 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 0.3981 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -0.8791 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 -0.6549 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1282 -1.2524 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4829 -1.5026 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 -1.1594 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 -0.5878 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 -0.3535 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 -2.0835 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 -1.2514 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 0.1038 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7410 0.2185 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 0.9459 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 1.7648 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 3.3044 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 2.1231 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 3.2589 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 3.9060 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 2.2298 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 1.8223 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -1.4509 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 -1.5201 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0014 -1.9642 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2352 -1.3472 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -0.3349 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 5 3 1 0 8 4 1 0 10 8 2 0 11 9 1 0 12 10 1 0 13 12 1 0 13 5 2 0 13 1 1 0 14 12 2 0 14 3 1 0 15 14 1 0 15 7 2 0 15 6 1 0 16 6 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 20 9 1 0 21 20 2 0 21 16 1 0 22 21 1 0 22 11 2 0 23 9 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 28 2 1 0 29 1 1 0 30 4 1 0 31 6 1 0 32 8 1 0 33 10 1 0 16 34 1 6 35 17 1 0 36 17 1 0 37 18 1 0 38 18 1 0 39 19 1 0 40 19 1 0 41 22 1 0 42 24 1 0 43 25 1 0 44 26 1 0 45 27 1 0 M END > (2424) SDV_6ET4_A_503 > (2424) -803595.7038928426 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 3.3212 0.4150 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 1.1926 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 0.2500 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -0.5210 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -1.3042 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -0.3560 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -1.1029 -0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.5829 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -1.3845 -0.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -1.1839 -0.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4883 -1.7515 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 -1.6324 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 -0.1643 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 0.4840 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 0.2740 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4323 1.2310 0.2798 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.2874 2.5613 -0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 1.0962 1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 0.5243 0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -0.2885 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 1.0981 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 1.9316 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 1.7264 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 0.8199 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -0.4545 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 0.1802 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -1.2065 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.8377 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 -2.0409 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 0.3556 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -1.9152 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -1.7666 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -1.1832 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -2.7945 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -2.0683 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -2.1897 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 0.3631 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 -0.0764 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 1.5581 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 0.0601 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 0.6920 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 10 1 0 16 15 1 0 17 16 2 0 18 16 2 0 19 16 1 0 19 8 2 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 7 1 0 10 32 1 6 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 15 41 1 6 M END > (2425) SFF_4K1L_B_301 > (2425) -779786.299050218 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 3.3081 0.4321 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 1.2072 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 0.2587 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -0.5356 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -1.3160 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 -0.3622 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.1076 -0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 -0.5860 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -1.3864 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.1845 -0.8255 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4889 -1.7516 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -1.6303 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -0.1617 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.4859 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 0.2738 -0.9626 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4295 1.2304 0.2788 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.2836 2.5603 -0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 1.0966 1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 0.5222 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -0.2561 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 1.1184 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 1.9311 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 1.7585 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 0.8263 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 -0.4306 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 0.1502 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 -1.2253 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -1.8659 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -2.0383 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 0.3352 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -1.9193 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -1.7668 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -1.1841 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -2.7950 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 -2.0658 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -2.1868 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 0.3652 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -0.0721 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 1.5603 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 0.0625 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 0.6911 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 10 1 0 16 15 1 0 17 16 2 0 18 16 2 0 19 16 1 0 19 8 2 0 20 1 1 0 21 1 1 0 22 2 1 0 23 2 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 5 1 0 29 5 1 0 30 6 1 0 31 7 1 0 10 32 1 6 33 11 1 0 34 11 1 0 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 39 14 1 0 40 14 1 0 15 41 1 6 M END > (2426) SFF_4K26_A_301 > (2426) -779785.4616443564 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0123 3.0548 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 1.9480 -0.0942 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.7064 2.2044 -1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.7680 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 0.0984 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -0.8580 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -1.1557 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -2.1470 0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -0.4607 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 0.4930 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 1.1092 0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -0.1838 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -0.5757 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -1.8803 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -2.7455 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -2.2502 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -1.0059 1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 0.3500 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -1.3856 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -2.1886 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -2.4700 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -0.6816 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 1.0454 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 1.2808 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.1449 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -2.2220 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -3.7703 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -2.8721 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 4 1 0 11 2 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 5 1 0 19 6 1 0 20 8 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 M END > (2427) SFY_4HWK_B_806 > (2427) -714899.548262872 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -1.8994 2.7801 -0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 2.7149 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 1.6499 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 0.5228 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 0.4393 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 1.6598 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.7366 -0.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -0.9371 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 -1.5917 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.7261 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -1.0817 0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6125 -1.5153 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -2.8592 0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 -0.8585 0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -0.7881 -0.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1677 -1.8319 -1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.4989 -0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2711 -1.7323 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 0.0756 1.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9557 -0.3599 1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 1.6146 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 2.2171 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.6477 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 0.8848 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 2.6327 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 -2.6278 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 -2.1642 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -3.2876 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -3.4434 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.1032 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -2.4493 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 0.2282 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -1.5785 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -0.3360 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 1.9027 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.9617 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 2.0593 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 11 10 1 0 12 8 1 0 13 12 1 0 14 12 2 0 15 11 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 20 19 1 0 20 11 1 0 21 19 1 0 22 21 1 0 23 2 1 0 24 7 1 0 25 7 1 0 26 9 1 0 11 27 1 1 28 13 1 0 29 13 1 0 15 30 1 6 31 16 1 0 17 32 1 6 33 18 1 0 19 34 1 1 35 21 1 0 36 21 1 0 37 22 1 0 M END > (2428) SGV_4TNB_A_601 > (2428) -700935.1663566374 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1844 -0.1813 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -1.4804 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -1.7075 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -0.6336 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 0.6545 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 0.9061 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 2.1774 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 0.1075 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 1.2491 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -0.9249 0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 -0.6315 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -2.3263 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -2.7171 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -0.8108 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 1.5032 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 2.1897 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.8768 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 0.3460 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 1 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 2 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 7 1 0 17 10 1 0 18 11 1 0 M END > (2429) SHA_1CK6_A_900 > (2429) -346218.5574366871 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.1858 1.4055 0.6118 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0958 0.8865 -0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7844 -0.5268 -1.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -1.4672 0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7110 -0.8062 1.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1583 -0.7340 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 2.0848 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.4935 -2.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -1.9716 0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.4420 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -0.0949 -0.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 0.8797 -0.0035 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 2.1096 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 1.6043 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -0.9264 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -2.3399 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -1.4287 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -1.7552 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -0.2436 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 2.5456 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -0.4136 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -1.2359 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 0.8309 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 3 1 0 9 4 1 0 10 5 1 0 10 1 1 0 11 6 1 0 12 2 1 0 1 13 1 1 2 14 1 6 3 15 1 6 4 16 1 6 5 17 1 1 18 6 1 0 19 6 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 11 1 0 M END > (2430) SHG_2IGO_B_802 > (2430) -446586.1288305769 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 -1.1344 3.4145 0.9232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 2.7273 -0.3517 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1599 1.9449 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 2.8521 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 1.9080 -1.2009 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 1.7560 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 1.9641 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 0.8820 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 1.4471 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 0.0041 0.8662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0253 -0.1210 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -1.0401 -0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1926 -2.1068 0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -1.4859 -0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8474 -2.7948 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -1.2957 1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0162 -1.1111 1.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.2999 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 -0.1891 1.8489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -0.9698 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -1.1162 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -0.5510 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -2.0261 -1.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -2.5778 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -2.3868 -0.7642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.5548 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 1.2371 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 3.9863 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 2.7338 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 3.4828 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 1.2859 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 1.3381 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 3.4718 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 3.4925 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 2.1241 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 1.6167 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.2609 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.5947 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -2.8909 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -0.7840 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -2.9960 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -2.1655 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 0.1888 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -2.1532 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -3.2282 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 6 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 1 0 14 12 1 0 15 14 1 0 16 14 1 0 16 11 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 23 1 0 25 24 2 0 26 25 1 0 26 20 2 0 26 17 1 0 27 7 1 0 28 1 1 0 29 1 1 0 2 30 1 6 31 3 1 0 32 3 1 0 33 4 1 0 34 4 1 0 35 9 1 0 36 9 1 0 10 37 1 1 12 38 1 6 39 13 1 0 14 40 1 6 41 15 1 0 16 42 1 1 43 18 1 0 44 23 1 0 45 24 1 0 M END > (2431) SIB_2PLM_A_408 > (2431) -1047444.1503637653 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 1.7419 0.7924 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.6723 0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3525 -0.9135 1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 1.5435 0.7808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.5777 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 0.1558 -1.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7553 -0.2313 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -1.3587 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 -0.8301 -0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8572 -0.6215 -1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 0.6715 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 1.0907 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9270 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -1.3373 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -1.3091 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 2.4782 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 0.9386 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 2.0282 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 2.1638 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 0.1387 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -1.8512 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -0.8829 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 6 1 0 9 2 1 0 10 9 1 0 11 7 1 0 12 1 1 0 13 1 1 0 2 14 1 1 15 3 1 0 16 4 1 0 17 4 1 0 18 5 1 0 19 5 1 0 6 20 1 6 9 21 1 1 22 10 1 0 M CHG 2 4 1 11 -1 M END > (2432) SJ5_5Z19_F_701 > (2432) -371017.31454791105 $$$$ RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -1.7473 0.7948 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -0.6700 -0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3556 -0.9024 -1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 1.5458 -0.7748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 1.5751 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 0.1518 1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7572 -0.2318 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -1.3546 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.8341 0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8528 -0.6310 1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 0.6690 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 1.0883 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 0.9338 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -1.3368 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.2996 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 2.4819 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 0.9407 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 2.0241 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 2.1607 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 0.1317 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.8554 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.8925 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 6 1 0 9 2 1 0 10 9 1 0 11 7 1 0 12 1 1 0 13 1 1 0 2 14 1 6 15 3 1 0 16 4 1 0 17 4 1 0 18 5 1 0 19 5 1 0 6 20 1 1 9 21 1 6 22 10 1 0 M CHG 2 4 1 11 -1 M END > (2433) SJ5_5Z1A_A_701 > (2433) -371017.26261833607 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 -3.7035 -1.2648 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 0.7142 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 -0.5300 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 1.4541 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 0.4693 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 1.0283 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 0.6050 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 1.1400 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 -3.3078 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.6545 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 0.6838 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 0.8431 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -1.4636 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -1.2568 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -0.0793 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1105 2.8580 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 0.5647 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 0.9313 1.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -2.4616 -0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -0.4125 -1.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 1.0623 -0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -2.7841 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0480 1.4744 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 -2.3236 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 1.2001 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7942 -0.9930 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 2.5107 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 0.2063 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 1.2069 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 0.4449 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 1.4065 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -4.3509 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 3.0904 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1512 3.1385 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 3.4218 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 0.3241 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 1.5228 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -1.3754 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 7 5 2 0 8 6 1 0 10 2 2 0 10 1 1 0 11 5 1 0 11 6 2 0 12 4 2 0 12 3 1 0 13 10 1 0 14 13 2 0 15 14 1 0 17 11 1 0 18 7 1 0 18 8 2 0 19 14 1 0 19 9 2 0 20 17 1 0 20 15 1 0 21 15 2 0 22 13 1 0 22 9 1 0 23 16 1 0 23 12 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 8 1 0 32 9 1 0 33 16 1 0 34 16 1 0 35 16 1 0 36 17 1 0 37 17 1 0 38 20 1 0 M END > (2434) SJJ_4AFJ_B_1392 > (2434) -657313.3270227697 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -6.0331 -0.0733 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.2639 -0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 0.8164 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 0.3790 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 1.3805 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -1.9137 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -0.8994 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -1.2263 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -0.2981 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -0.7466 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 0.2009 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 -0.9677 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -0.8786 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 0.3491 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 1.4458 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.9771 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 1.3079 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 -0.9447 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9613 0.4899 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -0.4057 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 1.1981 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -1.6443 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -2.2181 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -1.8986 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -1.7611 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 0.4503 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.4292 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 1.7111 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 2.2870 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 7 4 2 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 2 0 10 2 1 0 11 5 2 0 11 2 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 5 1 0 16 9 1 0 17 16 2 0 17 4 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 7 1 0 23 8 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2435) SJR_5AF9_H_1250 > (2435) -478855.395305037 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 -0.6995 1.0244 0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 2.0176 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 2.6472 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -1.6391 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 0.4876 -0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 1.4764 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -0.8871 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -1.2717 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -2.7321 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -0.3134 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -0.7044 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 -0.6475 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -1.0739 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -0.0864 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0019 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 1.1662 -1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 1.7886 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 2.0587 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 2.9807 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.8071 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -3.2876 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 -2.9525 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -3.0580 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -1.1255 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -1.8160 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 -1.5224 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 0.0729 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -0.8034 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.6355 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.0432 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 5 1 0 6 3 2 0 6 1 1 0 7 5 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 8 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 12 1 0 15 13 1 0 16 14 1 0 17 2 1 0 18 2 1 0 19 2 1 0 20 5 1 0 21 9 1 0 22 9 1 0 23 9 1 0 24 11 1 0 25 13 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 15 1 0 30 16 1 0 M END > (2436) SK7_4JBX_A_601 > (2436) -502293.9147060564 $$$$ RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 2.2218 0.2038 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 0.1702 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -0.9080 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -1.9569 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -1.9120 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.8275 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -0.8298 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 0.2310 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 -0.3610 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 -1.7006 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -2.0210 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -2.6192 -0.0450 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -1.0790 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 0.0964 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 1.6663 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 2.2045 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 3.5785 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 4.4249 0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 3.9195 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 2.5620 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.9399 -0.1048 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 1.0299 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 0.9613 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -2.7875 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -2.7160 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 -1.0491 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 -1.1336 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 0.3461 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 0.9815 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 1.5543 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 4.0306 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 4.6420 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 2.2097 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 2 0 11 7 1 0 12 10 1 0 13 12 1 0 14 13 1 0 14 9 1 0 15 8 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 3 1 0 22 1 1 0 23 2 1 0 24 4 1 0 25 5 1 0 26 13 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 16 1 0 31 17 1 0 32 19 1 0 33 20 1 0 M END > (2437) SK8_4LL5_A_401 > (2437) -803144.9043401715 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 5.1936 -0.6260 0.0026 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1570 2.4787 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 -0.6688 2.2067 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 2.9364 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -1.9497 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.1915 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 -1.9425 -1.9544 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 3.1577 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 0.1375 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 1.8069 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 2.5855 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 0.2421 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 2.4481 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -0.7363 -1.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 1.7056 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.9607 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 0.3263 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.1139 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -0.3227 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.4108 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.0734 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 -1.2499 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -1.5616 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -2.7702 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -3.7020 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -3.4313 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -2.2137 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 2.2630 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 3.9249 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 3.5892 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 3.5273 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -1.6884 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 -0.3201 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 2.1746 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -1.4001 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.0694 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -2.9642 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -4.6468 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -4.1442 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 1 2 0 8 6 1 0 8 2 2 0 9 1 2 0 11 10 1 0 11 6 1 0 13 10 2 0 14 1 1 0 15 13 1 0 16 6 2 0 17 15 2 0 17 1 1 0 18 16 1 0 18 2 1 0 19 17 1 0 20 19 2 0 20 10 1 0 21 18 1 0 21 12 2 0 22 21 1 0 23 22 2 0 23 3 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 27 7 1 0 28 4 1 0 29 4 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 19 1 0 36 20 1 0 37 24 1 0 38 25 1 0 39 26 1 0 M END > (2438) SKE_3AMA_A_351 > (2438) -1086766.9469173776 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -5.1945 -0.6262 0.0043 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1558 2.4797 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -0.6764 2.2080 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 2.9378 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -1.9482 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 2.1916 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -1.9337 -1.9555 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 3.1582 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 0.1396 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 1.8066 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 2.5852 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 0.2444 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 0.4106 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 -0.7423 -1.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -0.3229 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 0.9609 -0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 0.3260 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 1.1147 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 1.7052 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 2.4478 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 0.0748 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 -1.2494 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -1.5658 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -2.7758 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -3.7041 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -3.4285 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -2.2098 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 2.2646 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 3.9267 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 3.5889 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -0.0694 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -1.6956 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3939 -0.3275 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 -1.4002 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 2.1742 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 3.5269 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -2.9736 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -4.6498 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -4.1386 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 1 2 0 8 6 1 0 8 2 2 0 9 1 2 0 11 10 1 0 11 6 1 0 13 10 2 0 14 1 1 0 15 13 1 0 16 6 2 0 17 15 2 0 17 1 1 0 18 16 1 0 18 2 1 0 19 17 1 0 20 19 2 0 20 10 1 0 21 18 1 0 21 12 2 0 22 21 1 0 23 22 2 0 23 3 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 27 7 1 0 28 4 1 0 29 4 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 19 1 0 36 20 1 0 37 24 1 0 38 25 1 0 39 26 1 0 M END > (2439) SKE_4QMU_A_401 > (2439) -1086768.295499138 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -5.1940 0.6258 -0.0052 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1566 -2.4791 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 1.9373 1.9557 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -2.9373 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2544 -0.1390 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -2.1913 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 0.6733 -2.2069 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -3.1578 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 1.9486 -0.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.8066 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -2.5851 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -0.2430 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -2.4478 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 0.7383 1.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -1.7054 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -0.9606 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -0.3261 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -1.1142 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 0.3229 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.4105 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 -0.0739 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 1.2498 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 2.2114 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 3.4295 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 3.7031 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 2.7735 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 1.5642 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 -2.2643 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -3.9257 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -3.5888 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 -3.5269 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 1.6897 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 0.3303 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -2.1744 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 1.4002 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 0.0697 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 4.1406 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 4.6485 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 2.9698 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 1 2 0 8 6 1 0 8 2 2 0 9 1 2 0 11 10 1 0 11 6 1 0 13 10 2 0 14 1 1 0 15 13 1 0 16 6 2 0 17 15 2 0 17 1 1 0 18 16 1 0 18 2 1 0 19 17 1 0 20 19 2 0 20 10 1 0 21 18 1 0 21 12 2 0 22 21 1 0 23 22 2 0 23 3 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 27 7 1 0 28 4 1 0 29 4 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 19 1 0 36 20 1 0 37 24 1 0 38 25 1 0 39 26 1 0 M END > (2440) SKE_5DT0_A_401 > (2440) -1086768.243710312 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -5.1939 0.6257 -0.0041 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1564 -2.4792 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 1.9372 1.9515 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 -2.9373 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 1.9452 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -2.1917 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 0.6737 -2.2056 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -3.1580 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 -0.1423 -0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 -1.8072 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -2.5856 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 -0.2434 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -2.4485 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 0.7500 1.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 -1.7061 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -0.9610 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -0.3269 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -1.1144 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 0.3221 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -0.4112 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.0741 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.2497 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 2.2114 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 3.4297 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 3.7033 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 2.7738 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 1.5643 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 -2.2642 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5643 -3.9258 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -3.5893 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -3.5276 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 0.3361 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4462 1.7050 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -2.1752 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 1.3994 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.0690 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 4.1408 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 4.6487 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 2.9700 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 1 2 0 8 6 1 0 8 2 2 0 9 1 2 0 11 10 1 0 11 6 1 0 13 10 2 0 14 1 1 0 15 13 1 0 16 6 2 0 17 15 2 0 17 1 1 0 18 16 1 0 18 2 1 0 19 17 1 0 20 19 2 0 20 10 1 0 21 18 1 0 21 12 2 0 22 21 1 0 23 22 2 0 23 3 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 27 7 1 0 28 4 1 0 29 4 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 19 1 0 36 20 1 0 37 24 1 0 38 25 1 0 39 26 1 0 M END > (2441) SKE_5USZ_A_901 > (2441) -1086767.2054955184 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 5.1942 0.6256 0.0041 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.1565 -2.4792 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 0.6721 2.2051 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -2.9373 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -0.1433 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -2.1915 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 1.9389 -1.9504 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -3.1579 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 1.9451 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -1.8069 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -2.5853 -0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 -0.2436 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.4108 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 0.7512 -1.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 0.3224 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -0.9608 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -0.3267 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -1.1143 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -1.7059 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -2.4482 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -0.0742 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 1.2496 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 1.5633 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.7725 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 3.7028 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 3.4302 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 2.2121 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -2.2642 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -3.9259 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -3.5890 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.0694 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 1.7072 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 0.3312 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 1.3998 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -2.1750 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.5274 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 2.9680 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 4.6479 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 4.1419 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 5 1 2 0 8 6 1 0 8 2 2 0 9 1 2 0 11 10 1 0 11 6 1 0 13 10 2 0 14 1 1 0 15 13 1 0 16 6 2 0 17 15 2 0 17 1 1 0 18 16 1 0 18 2 1 0 19 17 1 0 20 19 2 0 20 10 1 0 21 18 1 0 21 12 2 0 22 21 1 0 23 22 2 0 23 3 1 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 22 1 0 27 7 1 0 28 4 1 0 29 4 1 0 30 11 1 0 31 13 1 0 32 14 1 0 33 14 1 0 34 15 1 0 35 19 1 0 36 20 1 0 37 24 1 0 38 25 1 0 39 26 1 0 M END > (2442) SKE_6P10_B_802 > (2442) -1086767.331734273 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 3.4377 -0.3649 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 0.4824 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9521 1.5981 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 1.2233 1.4244 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4758 0.9882 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1778 0.0970 -0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1608 -1.0797 -0.8044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3400 -1.9525 0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9825 -3.2978 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 2.3744 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 3.7520 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 2.2470 0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -0.5756 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 1.0350 -1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.1034 2.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -0.4735 -0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -0.6653 -1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -2.1449 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -3.1525 -0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -0.8055 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.4364 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 2.5124 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 1.7745 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.0572 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.4952 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 0.7245 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -1.7032 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -1.4542 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -3.9475 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -3.7830 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 3.9576 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 3.7960 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 4.5053 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 3.0017 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 0.5324 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -0.6880 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.0165 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -2.4848 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -2.4167 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -1.4004 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 -0.5916 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 11 10 1 0 12 10 1 0 12 5 1 0 13 1 2 0 2 14 1 6 15 4 1 0 16 6 1 0 16 2 1 0 17 7 1 0 18 8 1 0 19 9 1 0 20 1 1 0 21 10 2 0 22 3 1 0 23 3 1 0 4 24 1 1 5 25 1 1 6 26 1 6 7 27 1 6 8 28 1 1 29 9 1 0 30 9 1 0 31 11 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 14 1 0 36 15 1 0 37 17 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 20 1 0 M END > (2443) SLM_2XWO_A_1309 > (2443) -717451.8409124805 $$$$ RDKit 3D 48 49 0 0 0 0 0 0 0 0999 V2000 3.6537 -1.6785 -1.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -1.6103 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2897 -0.6203 0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6186 -0.9665 1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 0.8149 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6822 1.7321 1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.0983 -0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6058 2.4963 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 2.9457 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.1641 -1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.1583 -0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1584 -1.4866 0.5180 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -1.5636 -0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5927 -0.3577 -1.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7464 -0.6099 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 0.2909 -3.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 0.8482 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -1.5854 0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5374 -2.6631 1.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -0.2470 1.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7846 -0.1964 2.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.9280 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5124 2.2627 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 2.4133 1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.7290 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -2.6018 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -0.6986 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -0.1914 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 0.9058 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 1.7955 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.9988 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 2.4703 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 3.2121 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 2.2585 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -1.7594 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -2.4801 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -0.2345 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 1.3205 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 0.2270 -3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.0144 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -1.7090 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -2.6719 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -0.1478 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -1.0758 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 0.9114 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 2.2640 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 3.0882 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 2.6588 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 7 1 0 11 10 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 14 1 0 18 13 1 0 19 18 1 0 20 18 1 0 21 20 1 0 22 20 1 0 22 17 1 0 23 22 1 0 24 23 1 0 25 1 1 0 2 26 1 1 3 27 1 1 28 4 1 0 5 29 1 6 30 6 1 0 7 31 1 1 32 8 1 0 33 8 1 0 34 9 1 0 11 35 1 6 13 36 1 6 14 37 1 6 38 16 1 0 39 16 1 0 40 16 1 0 18 41 1 6 42 19 1 0 20 43 1 1 44 21 1 0 22 45 1 6 46 23 1 0 47 23 1 0 48 24 1 0 M END > (2444) SMD_2WW1_A_801 > (2444) -1042385.5104566927 $$$$ RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 0.8321 -1.4199 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 0.0050 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3610 0.9478 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 1.2512 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -0.0650 0.4660 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 -1.3262 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 0.5246 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 0.1548 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 1.2935 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -0.9396 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -1.9902 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -1.6271 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -1.5859 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 0.2174 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.8844 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.5619 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 1.3743 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 2.1547 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -0.2081 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 1.4800 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 0.6135 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 6 7 5 1 0 8 2 1 0 9 8 2 0 10 8 1 0 11 1 1 0 12 1 1 0 13 1 1 0 2 14 1 6 15 3 1 0 16 3 1 0 17 4 1 0 18 4 1 0 19 7 1 0 20 7 1 0 21 7 1 0 M CHG 4 1 1 5 1 6 -1 10 -1 M END > (2445) SME_3MMH_A_168 > (2445) -549778.8309055994 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6749 -1.1694 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -1.1690 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 0.0024 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 -0.0122 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 1.1732 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 1.1711 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 0.0003 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.0002 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 1.0266 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 0.6523 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -0.6539 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -1.0274 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 -2.0811 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -2.0830 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 0.8760 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 -0.7812 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 2.0878 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 2.0829 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.9322 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.2423 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -1.2445 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -1.9324 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 8 1 0 13 1 1 0 14 2 1 0 15 4 1 0 16 4 1 0 17 5 1 0 18 6 1 0 19 9 1 0 20 10 1 0 21 11 1 0 22 12 1 0 M END > (2446) SNU_3VQ7_B_304 > (2446) -311826.66997062 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 -3.1020 -1.8979 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -0.7283 -0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3457 0.3466 0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2227 0.7476 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 1.5572 0.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0964 2.3479 -0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 1.0778 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 0.0390 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -1.0973 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0447 -1.6729 1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -2.1151 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -1.6778 -0.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -0.6328 -0.4947 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9233 0.7598 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 0.9654 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.7622 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 0.2660 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.2205 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 0.7646 1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -0.4842 0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 1.7318 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -1.6067 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -0.3395 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -0.0963 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 1.5115 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 2.2020 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 1.9455 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 0.7320 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 1.8907 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -2.2799 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -2.9721 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -2.4341 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 1.4353 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -1.3748 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -0.7815 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -0.6497 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -1.7749 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 1.2692 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 0.0602 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -0.5674 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 -0.9481 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 2 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 14 1 0 22 1 1 0 2 23 1 6 3 24 1 1 25 4 1 0 5 26 1 1 27 6 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 21 1 0 34 12 1 0 13 35 1 1 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 20 1 0 41 20 1 0 M END > (2447) SNW_5L9I_B_401 > (2447) -717450.7149077873 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 -3.1019 1.8979 0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 0.7283 0.4265 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3458 -0.3465 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2232 -0.7472 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -1.5571 -0.6518 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0967 -2.3478 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -1.0779 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -0.0391 -1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 1.0972 -0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0446 1.6728 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 2.1151 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 1.6778 0.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 0.6327 0.4947 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9234 -0.7599 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -0.9655 1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 0.7621 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -0.2661 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -0.2204 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -0.7645 -1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 0.4843 -0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -1.7318 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 1.6067 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 0.3393 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 0.0965 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 -1.5110 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -2.2020 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -1.9454 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -0.7323 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -1.8909 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 2.2800 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 2.9720 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 2.4341 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -1.4353 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 1.3747 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 0.7815 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.6496 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 1.7748 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -1.2693 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -0.0602 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 0.5676 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 0.9482 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 2 1 0 9 10 1 6 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 14 1 0 22 1 1 0 2 23 1 1 3 24 1 6 25 4 1 0 5 26 1 6 27 6 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 21 1 0 34 12 1 0 13 35 1 6 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 20 1 0 41 20 1 0 M END > (2448) SNW_5LOM_A_301 > (2448) -717457.6016432506 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 3.1022 1.8977 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 0.7282 -0.4265 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3456 -0.3467 0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2231 -0.7475 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -1.5573 0.6516 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0963 -2.3478 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -1.0780 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 -0.0390 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.0972 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0447 1.6727 1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 2.1152 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 1.6780 -0.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 0.6329 -0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9233 -0.7596 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -1.7316 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.7622 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 -0.2661 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -0.2204 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 -0.7642 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 0.4838 0.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -0.9652 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 1.6063 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 0.3394 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 0.0962 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -1.5111 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -2.2023 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -1.9453 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -0.7326 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.8909 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 2.2798 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.9721 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 2.4341 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.4350 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 1.3750 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.7817 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 0.6496 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 1.7749 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -1.2693 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -0.0604 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 0.5669 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 0.9474 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 2 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 14 2 0 22 1 1 0 2 23 1 6 3 24 1 1 25 4 1 0 5 26 1 1 27 6 1 0 28 7 1 0 29 7 1 0 30 10 1 0 31 11 1 0 32 11 1 0 33 15 1 0 34 12 1 0 13 35 1 1 36 16 1 0 37 16 1 0 38 17 1 0 39 17 1 0 40 20 1 0 41 20 1 0 M END > (2449) SNW_6HQH_A_301 > (2449) -717449.2230949019 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 0.7840 0.5209 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 1.4785 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 1.1430 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 2.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -0.2108 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 -0.6390 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -1.1836 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -2.4738 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -0.8329 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 0.9576 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 0.1889 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 0.7602 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 0.1262 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -3.5307 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 2.5293 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -1.6071 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -1.5890 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 2.0334 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -0.8901 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 1.8693 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 1.4751 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 1.4767 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 3.0163 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -3.5085 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -4.4430 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.5073 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 2 0 9 1 1 0 10 1 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 4 1 0 15 8 1 0 16 2 1 0 17 6 1 0 18 9 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 14 1 0 23 14 1 0 24 14 1 0 25 15 1 0 26 15 1 0 27 15 1 0 M END > (2450) SNY_3P9I_A_601 > (2450) -456660.3432999689 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.3887 0.2714 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -0.5830 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -0.0090 -0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1888 0.0602 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 1.0254 0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2930 2.2988 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 0.5729 -0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4280 1.4363 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -0.8440 0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9067 -1.3288 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -1.7643 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -1.3101 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.2937 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.1387 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -1.4888 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 -0.3072 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 1.1099 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 2.1903 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 0.5628 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 2.3376 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 -0.8161 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -0.6313 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -1.8183 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -2.7643 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 3 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 4 1 0 5 17 1 1 18 6 1 0 7 19 1 6 20 8 1 0 9 21 1 1 22 10 1 0 23 11 1 0 24 11 1 0 M END > (2451) SOE_3AI3_G_264 > (2451) -431518.87466630613 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.3889 0.2717 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -0.5831 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.0089 0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1882 0.0601 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 1.0254 -0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2929 2.2989 0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 0.5729 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4280 1.4363 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -0.8440 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9064 -1.3289 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -1.7645 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -1.3099 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 1.2938 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 0.1395 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -1.4888 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -0.3076 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 1.1098 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 2.1907 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 0.5625 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 2.3376 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -0.8159 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -0.6314 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -1.8191 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -2.7642 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 3 4 1 1 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 3 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 4 1 0 5 17 1 6 18 6 1 0 7 19 1 1 20 8 1 0 9 21 1 6 22 10 1 0 23 11 1 0 24 11 1 0 M END > (2452) SOE_4PGL_A_504 > (2452) -431518.08204894984 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.3888 -0.2715 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 0.5834 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.0089 0.0079 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1888 -0.0606 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -1.0254 -0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2929 -2.2989 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -0.5729 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4280 -1.4362 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 0.8440 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9066 1.3289 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 1.7643 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 1.3101 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -1.2936 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -0.1394 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 1.4890 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 0.3072 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -1.1099 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -2.1904 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -0.5628 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -2.3376 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 0.8162 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 0.6315 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.8182 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 2.7643 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 3 4 1 1 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 3 1 0 13 1 1 0 14 1 1 0 15 2 1 0 16 4 1 0 5 17 1 6 18 6 1 0 7 19 1 1 20 8 1 0 9 21 1 6 22 10 1 0 23 11 1 0 24 11 1 0 M END > (2453) SOE_6A3J_A_402 > (2453) -431517.7536451513 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -2.7218 1.1066 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 0.1277 -0.8533 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3097 0.3617 -0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8005 -0.5481 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1234 -0.4213 0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5669 1.0353 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0705 0.7944 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 -1.1614 -0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 0.1403 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -1.9085 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -1.1019 1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 1.7858 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 1.0460 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 2.1308 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.3015 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.4039 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -0.2612 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 -0.9642 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 1.0319 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 1.5351 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 -0.1383 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.7853 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 0.4617 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -2.2592 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -0.6956 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 1.4251 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 13 1 1 0 14 1 1 0 2 15 1 6 3 16 1 1 4 17 1 6 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 M END > (2454) SOR_2VFT_A_1419 > (2454) -432265.6268396134 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -2.6821 0.6548 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 0.6601 -0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4463 0.6454 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0733 0.9698 0.7731 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0289 0.0734 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0942 -1.4089 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 -0.6202 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -0.4766 -1.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -0.5216 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 2.2936 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 0.2395 -1.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -2.1340 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 0.8299 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 1.4377 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 1.5561 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 1.4736 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.9428 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.4827 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -1.4857 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -1.8700 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -0.8007 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -1.1218 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -1.2648 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 2.2464 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -0.0523 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -2.0193 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 11 5 1 0 12 6 1 0 13 1 1 0 14 1 1 0 2 15 1 6 3 16 1 1 4 17 1 1 5 18 1 6 19 6 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 M END > (2455) SOR_5A06_A_1342 > (2455) -432260.6733639049 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 0.8141 -0.0265 0.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -0.4275 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.2781 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 0.8511 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 1.0429 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 0.3645 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 1.4999 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 2.2588 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 1.6390 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -0.5046 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6733 0.3670 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 0.2534 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 2.1557 -0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 0.2595 -1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 0.7607 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 -0.8495 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2058 -1.2265 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 1.1965 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.8162 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 -0.3937 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -1.2354 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -1.2722 -0.9515 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -2.2075 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -1.9884 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 -2.7985 0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 1.3477 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -0.7189 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 0.1178 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 0.2135 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -1.3861 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 1.8216 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 1.9849 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 3.3369 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 2.2287 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 -1.5817 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 1.8499 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 0.3073 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -1.5002 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7239 -2.1721 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 2.1363 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 1.4667 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0825 -0.6883 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -3.1575 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 -0.4773 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 1 1 0 6 5 1 0 6 4 2 0 8 7 2 0 9 8 1 0 12 9 2 0 12 2 1 0 12 10 1 0 13 5 2 0 14 5 1 0 15 11 1 0 15 14 1 0 16 11 2 0 17 16 1 0 18 11 1 0 19 18 2 0 20 19 1 0 20 17 2 0 21 1 1 0 22 21 2 0 22 6 1 0 23 21 1 0 24 23 2 0 25 24 1 0 26 3 2 0 27 24 1 0 27 3 1 0 27 2 1 0 28 10 2 0 28 7 1 0 29 2 1 0 30 2 1 0 31 4 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 10 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 17 1 0 40 18 1 0 41 19 1 0 42 20 1 0 43 23 1 0 44 28 1 0 M CHG 2 22 1 25 -1 M END > (2456) SP6_2OW9_A_501 > (2456) -1016203.361629097 $$$$ RDKit 3D 47 52 0 0 0 0 0 0 0 0999 V2000 -1.2191 -3.8402 2.3302 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -3.2669 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 -3.0380 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -2.4442 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -2.9252 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -2.3330 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -2.0804 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.4485 -1.5940 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7216 -2.5373 -2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -0.5626 -1.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 0.6110 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 1.4227 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 2.6068 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 2.9577 1.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 2.1974 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 0.9950 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.0410 -0.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -0.8568 -1.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 3.4731 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 3.1874 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 2.0158 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 1.1560 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 1.6843 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 2.6846 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 2.4175 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.1022 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 0.0818 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 0.3683 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 0.5259 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 -0.7776 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -1.1032 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -3.3219 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -2.2658 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 -3.1051 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 -2.0597 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -0.8525 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -2.0925 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -3.1331 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -3.1808 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 2.5151 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 4.3638 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 3.8519 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.2671 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 3.6948 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 3.1914 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -0.4072 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 -1.4502 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 7 4 2 0 8 7 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 18 17 2 0 18 10 1 0 19 13 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 12 1 0 23 21 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 23 1 0 29 26 1 0 30 29 1 0 31 30 2 0 31 27 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 8 36 1 6 37 9 1 0 38 9 1 0 39 9 1 0 40 15 1 0 41 19 1 0 42 20 1 0 43 22 1 0 44 24 1 0 45 25 1 0 46 28 1 0 47 30 1 0 M END > (2457) SQZ_5X8I_B_501 > (2457) -862175.2444498532 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.8355 -1.3169 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 0.4229 -0.5934 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.8160 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 0.4837 1.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0408 -0.9334 1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -1.2364 0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3317 -1.2262 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.1378 -0.9696 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2041 0.0028 -1.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 1.0883 -0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8540 1.6422 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -1.8532 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 -1.3688 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -1.7102 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 0.2593 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 1.8846 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 0.8594 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -2.2520 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -0.3651 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.3223 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -0.4602 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 1.8445 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 1.8137 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 3 1 0 16 3 1 0 4 17 1 1 6 18 1 6 19 7 1 0 8 20 1 6 21 9 1 0 10 22 1 6 23 11 1 0 M END > (2458) SR1_1Z5N_B_235 > (2458) -586952.2324521552 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.8365 -1.3164 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 0.4231 -0.5933 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 0.8156 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 0.4832 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0409 -0.9339 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -1.2364 0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3319 -1.2262 0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.1375 -0.9697 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2039 0.0033 -1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.0883 -0.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8542 1.6418 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.8538 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -1.3680 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -1.7088 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 0.2585 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 1.8841 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.8586 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.2519 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.3651 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -0.3218 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -0.4595 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 1.8447 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 1.8137 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 3 1 0 16 3 1 0 4 17 1 1 6 18 1 6 19 7 1 0 8 20 1 6 21 9 1 0 10 22 1 6 23 11 1 0 M END > (2459) SR1_2PUN_A_998 > (2459) -586949.5408185751 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.8341 -1.3176 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 0.4228 -0.5930 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 0.8154 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 0.4838 1.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0415 -0.9333 1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -1.2363 0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3323 -1.2254 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -0.1382 -0.9696 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2034 0.0024 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 1.0882 -0.0838 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8533 1.6429 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -1.3711 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -1.7099 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -1.8538 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 0.2580 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 1.8838 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.8601 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -2.2521 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -0.3642 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -0.3233 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -0.4587 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 1.8439 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 1.8156 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 3 1 0 16 3 1 0 4 17 1 1 6 18 1 6 19 7 1 0 8 20 1 6 21 9 1 0 10 22 1 6 23 11 1 0 M END > (2460) SR1_2PYW_A_998 > (2460) -586936.8254312553 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.8357 1.3168 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 -0.4227 -0.5938 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -0.8168 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -0.4839 1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0404 0.9332 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 1.2364 0.1137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3311 1.2271 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 0.1375 -0.9697 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2046 -0.0028 -1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -1.0885 -0.0833 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8544 -1.6420 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 1.3682 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 1.7104 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 1.8533 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -0.2607 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -1.8855 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 -0.8594 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 2.2518 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 0.3663 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.3217 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.4607 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -1.8449 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -1.8133 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 10 4 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 15 3 1 0 16 3 1 0 4 17 1 1 6 18 1 6 19 7 1 0 8 20 1 6 21 9 1 0 10 22 1 6 23 11 1 0 M END > (2461) SR1_4RY8_D_401 > (2461) -586948.790512046 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 4.0630 0.7339 1.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 1.6240 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0934 1.1209 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -0.2406 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.8519 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 2.4769 -0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 1.2942 1.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 1.4178 1.4363 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.3693 0.2734 2.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 2.7079 1.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 1.2002 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.1807 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 1.5107 -1.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6298 0.4700 -1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 0.8262 0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9625 0.7606 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 -0.5683 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8530 -1.5578 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.7364 -1.2803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0185 -1.0952 -1.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -0.5027 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -0.8791 -1.5814 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -1.7723 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -2.5232 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -2.4522 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -3.3145 1.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -3.3623 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -2.7138 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -1.9130 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.2287 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.8055 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 0.8447 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 2.6123 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1789 1.2279 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 1.7384 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -0.3673 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 2.5664 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 2.9854 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 2.2408 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 1.3566 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 -0.1136 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -0.5501 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -2.3407 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -1.5241 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 0.2017 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -3.1342 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -1.9982 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -4.0266 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 19 14 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 23 1 0 29 20 1 0 30 1 1 0 31 7 1 0 32 1 1 0 2 33 1 1 34 3 1 0 35 3 1 0 36 4 1 0 37 12 1 0 38 12 1 0 13 39 1 6 15 40 1 1 41 16 1 0 17 42 1 1 43 18 1 0 19 44 1 6 45 21 1 0 46 25 1 0 47 25 1 0 48 27 1 0 M END > (2462) SSA_1TKG_A_500 > (2462) -1186729.3840830456 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -3.3759 -2.0952 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -2.8365 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7643 -2.9776 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -1.7642 -2.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 -2.2598 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -3.0436 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -1.0998 1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -0.4199 2.0643 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.4364 -0.2738 3.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -1.1057 1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.0060 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 2.1081 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 2.6659 0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7260 3.1990 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 1.5895 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5801 2.1251 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 1.0694 -1.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2915 0.8638 -2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 2.1840 -1.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9081 1.7145 -1.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 2.5544 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 1.9625 -0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.6369 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -0.5116 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -0.4716 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -1.6879 -0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -1.7234 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.7288 -1.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 0.4630 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -2.5649 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -1.2131 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -1.8831 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -3.8512 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 -3.3762 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -3.6884 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -1.4559 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 2.8825 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 1.7803 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 3.4899 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 0.7871 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 1.9536 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.1619 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.0716 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 2.6146 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 3.6092 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 -1.3403 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 0.3896 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 -2.7023 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 19 14 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 23 1 0 29 20 1 0 30 6 1 0 31 1 1 0 32 1 1 0 2 33 1 1 34 3 1 0 35 3 1 0 36 4 1 0 37 12 1 0 38 12 1 0 13 39 1 1 15 40 1 1 41 16 1 0 17 42 1 1 43 18 1 0 19 44 1 6 45 21 1 0 46 25 1 0 47 25 1 0 48 27 1 0 M END > (2463) SSA_3HXW_A_442 > (2463) -1186730.6023557691 $$$$ RDKit 3D 48 50 0 0 0 0 0 0 0 0999 V2000 -3.3731 -2.0978 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -2.8384 -0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7597 -2.9830 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -1.7704 -2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -2.2590 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -3.0399 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.0998 1.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -0.4169 2.0664 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.4342 -0.2705 3.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -1.1001 1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 1.0088 1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 2.1087 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.6639 0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7310 3.1972 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 1.5856 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5836 2.1189 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 1.0659 -1.0368 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2894 0.8581 -2.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 2.1820 -1.2513 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9065 1.7145 -1.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.5554 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.9647 -0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 0.6391 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -0.5084 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -0.4671 -0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -1.6851 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -1.7219 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -0.7284 -1.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 0.4637 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -1.2178 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -2.5595 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -1.8815 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -3.8522 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -3.3848 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -3.6922 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.4603 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 2.8851 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 1.7793 2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 3.4873 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 0.7835 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 1.9477 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 0.1595 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -0.0776 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 2.6119 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 3.6098 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 -1.3352 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 0.3943 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -2.7011 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 10 8 2 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 19 14 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 24 1 0 27 26 2 0 28 27 1 0 29 28 2 0 29 23 1 0 29 20 1 0 30 1 1 0 31 6 1 0 32 1 1 0 2 33 1 1 34 3 1 0 35 3 1 0 36 4 1 0 37 12 1 0 38 12 1 0 13 39 1 1 15 40 1 1 41 16 1 0 17 42 1 1 43 18 1 0 19 44 1 6 45 21 1 0 46 25 1 0 47 25 1 0 48 27 1 0 M END > (2464) SSA_6H9X_A_501 > (2464) -1186726.3681751147 $$$$ RDKit 3D 38 38 0 0 0 0 0 0 0 0999 V2000 2.6061 0.2526 -1.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4849 1.0893 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5578 1.7260 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -0.4669 -0.2495 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0301 0.6654 1.0775 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 0.2293 0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 1.1297 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -1.7923 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -2.8413 -0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 1.8743 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 1.5670 0.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9858 0.7780 -1.0111 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5275 0.6639 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 0.6705 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 2.8050 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.4789 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -1.4375 0.2623 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.6032 -0.7391 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -1.5329 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -2.6367 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -0.4941 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 1.8691 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 2.7322 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 1.7543 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -0.6854 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 0.7403 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 0.6056 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -1.9665 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -1.7229 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -3.0229 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 2.0103 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.7976 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 0.9661 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 1.3055 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 -0.2470 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 1.5297 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -0.1713 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 2.6081 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 5 3 1 0 6 2 1 0 7 1 1 0 8 4 1 0 9 8 1 0 5 10 1 6 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 11 1 0 16 12 1 0 17 16 1 0 18 17 2 0 19 17 2 0 20 17 1 0 1 21 1 6 2 22 1 6 23 3 1 0 24 3 1 0 4 25 1 6 26 6 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 10 1 0 32 10 1 0 11 33 1 1 12 34 1 6 35 13 1 0 36 13 1 0 37 14 1 0 38 15 1 0 M CHG 2 5 1 20 -1 M END > (2465) SSD_3L4Z_A_1001 > (2465) nan $$$$ RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -2.9942 -1.0573 -0.2018 P 0 0 2 0 0 5 0 0 0 0 0 0 4.4774 0.5010 -0.9469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 1.6334 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.6916 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 0.4965 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -0.7151 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 -0.7813 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -1.7487 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -1.7026 0.9074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -1.1623 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 0.2010 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.1684 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -2.4585 -0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -1.3384 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 2.4189 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 2.3961 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -0.0819 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 1.4649 -0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1049 1.0328 0.9596 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 0.2817 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -0.5100 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 0.5509 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 2.5501 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -2.6780 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -1.7659 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 2.1840 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 0.9588 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -2.3849 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 3.4502 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 2.1743 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 1.5331 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 2.0415 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 1.5796 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -0.0898 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -0.4038 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 0.6720 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 0.0698 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -1.3964 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 2 1 0 8 7 2 0 9 6 1 0 10 9 1 0 11 10 2 0 11 5 1 0 12 11 1 0 13 1 1 0 14 1 2 0 16 15 1 0 1 17 1 1 18 15 1 0 19 18 1 0 19 12 1 0 20 18 1 0 21 20 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 9 1 0 25 10 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 15 1 0 30 15 1 0 31 16 1 0 18 32 1 1 33 19 1 0 34 19 1 0 35 20 1 0 36 20 1 0 37 21 1 0 38 21 1 0 M CHG 2 17 -1 19 1 M END > (2466) SSI_3OZG_D_232 > (2466) -857667.6155953297 $$$$ RDKit 3D 40 42 0 0 0 0 0 0 0 0999 V2000 6.8200 -1.1254 1.2270 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -0.5504 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 -0.0854 -0.1305 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 -1.5661 -0.8666 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 0.4340 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 0.2068 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 1.3253 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 1.2252 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -0.0051 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -1.1183 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -1.0217 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -0.1858 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 0.7035 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.9858 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 2.7821 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 2.4577 -0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 1.1688 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 0.2440 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 0.8152 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -0.4866 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0811 -0.7975 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9902 0.2033 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 1.5034 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 1.8131 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -2.2248 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 -3.1432 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7420 -2.4307 -0.5912 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 2.2678 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 2.0872 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -2.0785 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -1.9057 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -1.1330 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 3.8217 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -0.7880 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -1.2875 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0358 -0.0275 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 2.2793 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 2.8234 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0325 -3.3762 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3419 -1.6782 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 21 1 0 26 25 2 0 27 25 1 0 28 7 1 0 29 8 1 0 30 10 1 0 31 11 1 0 32 12 1 0 33 15 1 0 34 18 1 0 35 20 1 0 36 22 1 0 37 23 1 0 38 24 1 0 39 27 1 0 40 27 1 0 M END > (2467) STJ_3K5V_A_1 > (2467) -855744.3575523847 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 3.9231 -1.1387 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 0.1425 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.2392 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 1.0645 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.2151 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 -1.3141 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -0.4653 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.4608 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.2176 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 1.3126 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 1.1476 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -0.1296 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 -1.2334 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -1.0592 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -0.3452 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 2.5116 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -2.1904 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 0.2614 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 1.9452 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -2.3163 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -1.5133 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 1.5076 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 2.3121 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 2.0114 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -2.2189 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -1.9319 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 0.4985 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 2.4927 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -3.0174 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2468) STL_1CGZ_A_390 > (2468) -481246.4059461172 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 3.6114 1.2394 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 0.1432 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.1383 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -1.3143 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -0.2157 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 1.0641 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -0.4663 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 0.4598 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 0.2170 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 1.3118 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 1.1472 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -0.1292 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -1.2328 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -1.0591 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 -0.3444 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -2.1895 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 2.5120 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 0.2625 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -2.3166 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.9444 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -1.5142 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 1.5063 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 2.3107 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 2.0108 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -2.2178 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -1.9315 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.4991 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -3.0167 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 2.4935 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2469) STL_3CKL_B_501 > (2469) -481245.22557693947 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.6119 -1.2393 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 -0.1427 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 1.1387 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 1.3142 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 0.2152 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -1.0645 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 0.4655 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.4606 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.2174 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.0598 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 1.2339 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.1295 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.1480 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -1.3129 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 0.3451 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 2.1903 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 -2.5118 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -0.2616 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 2.3164 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -1.9453 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.5136 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 -1.5076 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 1.9329 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 2.2197 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -2.0122 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -2.3127 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -0.4990 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 3.0174 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 -2.4930 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2470) STL_4PP6_B_601 > (2470) -481245.9169879819 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 1.8323 1.2941 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 1.2649 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 0.0840 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -1.0626 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.0292 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 0.1544 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -2.2484 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -2.3409 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -1.2673 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -0.3069 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 0.6883 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 0.7480 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 -0.2160 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 -1.2146 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 1.7185 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 0.0070 1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 2.4690 -1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 2.1653 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -1.9681 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 0.1796 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -3.1538 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 -3.3061 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -0.3497 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 1.4244 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -0.1666 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.9603 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 2.3069 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.8637 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 2.3532 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2471) STL_4Q93_A_401 > (2471) -481244.30937178957 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.6127 -1.2388 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -0.1416 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 1.1394 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 1.3139 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 0.2143 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -1.0651 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 0.4639 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -0.4623 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -0.2185 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 1.0591 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 1.2340 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 0.1300 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -1.1480 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -1.3136 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 0.3464 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 2.1916 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -2.5110 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.2599 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 2.3157 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -1.9462 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 1.5120 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -1.5093 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 1.9319 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 2.2203 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -2.0118 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -2.3138 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 -0.4974 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 3.0183 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 -2.4914 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2472) STL_4QOH_A_302 > (2472) -481246.078114377 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -3.6114 1.2395 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 0.1432 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -1.1383 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.3143 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -0.2157 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 1.0643 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -0.4663 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 0.4598 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 0.2168 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 1.3126 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 1.1482 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -0.1292 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.2339 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -1.0602 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 -0.3444 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 -2.1896 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 2.5123 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 0.2625 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -2.3167 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 1.9448 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -1.5145 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 1.5067 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 2.3123 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 2.0126 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -2.2197 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -1.9336 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 0.4999 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -3.0169 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 2.4938 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 3 1 0 17 1 1 0 18 2 1 0 19 4 1 0 20 6 1 0 21 7 1 0 22 8 1 0 23 10 1 0 24 11 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 16 1 0 29 17 1 0 M END > (2473) STL_5U90_B_602 > (2473) -481246.23803280713 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.8793 1.6132 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 1.6010 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 0.3153 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 0.2615 -1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 -0.8662 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -0.8473 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -2.1279 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.1690 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.9664 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7174 0.3343 -0.1179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1612 0.4335 0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1372 1.5588 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 1.5050 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 0.2263 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3761 -0.9623 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2915 -2.1688 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -1.6403 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.1068 -0.7587 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5743 0.2578 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 0.6344 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 0.6200 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 0.1823 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 1.9306 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 2.5565 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 1.5702 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 2.4479 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 1.6756 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -1.8095 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -2.9762 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -2.2085 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -2.1556 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -3.0952 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -1.0201 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 0.3113 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.6386 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 2.4642 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 2.3901 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.5346 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.8565 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -3.0180 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -2.4841 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -2.0762 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -1.8778 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.1723 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -0.5485 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 1.1954 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 0.1775 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 1.6473 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 0.4653 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.0608 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 1.7171 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 2.5126 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 2.4975 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 1 11 20 1 1 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 10 34 1 6 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 6 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2474) STR_1A28_B_2 > (2474) -608340.0194616108 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.8794 1.6125 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 1.6013 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 0.3144 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 0.2595 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -0.8667 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -0.8472 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.1274 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -2.1687 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.9660 0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7170 0.3346 -0.1192 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1611 0.4341 0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1375 1.5591 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 1.5052 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 0.2263 0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3763 -0.9621 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2915 -2.1688 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -1.6404 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -0.1068 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5739 0.2576 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 0.6374 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 0.6194 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 0.1809 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 1.9306 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 2.5565 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 1.5668 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 2.4469 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 1.6793 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 -1.8103 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -2.9761 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -2.2071 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -2.1557 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -3.0948 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -1.0192 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 0.3113 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 1.6390 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 2.4645 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 2.3902 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.5348 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -0.8561 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -3.0178 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -2.4843 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.0760 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -1.8784 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 0.1727 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 1.1948 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 0.1783 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -0.5494 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 0.4675 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -0.0560 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 1.6511 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 1.7181 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 2.5139 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 2.4957 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 1 11 20 1 1 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 10 34 1 6 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 6 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2475) STR_1MRQ_A_501 > (2475) -608339.4734471859 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 2.8797 1.6128 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 1.6008 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 0.3145 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 0.2601 1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -0.8667 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -0.8472 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -2.1274 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -2.1686 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -0.9659 -0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7173 0.3347 0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1613 0.4339 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1372 1.5592 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 1.5054 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 0.2265 -0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3761 -0.9619 0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2914 -2.1685 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -1.6404 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -0.1067 0.7587 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5746 0.2579 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 0.6362 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 0.6193 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 0.1808 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 1.9302 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 2.5566 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 1.5680 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 2.4472 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 1.6765 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -1.8103 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -2.9762 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -2.2073 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -2.1553 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -3.0947 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -1.0193 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 0.3117 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 1.6387 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 2.4647 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 2.3904 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 1.5352 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -0.8560 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -3.0178 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -2.4835 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -2.0759 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -1.8783 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 0.1728 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.1951 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.1788 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -0.5491 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -0.0564 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 1.6502 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 0.4643 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 1.7172 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 2.5139 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 2.4952 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 6 11 20 1 6 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 6 10 34 1 1 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 1 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 1 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2476) STR_2AA6_A_401 > (2476) -608339.760996902 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 2.8796 -1.6129 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -1.6007 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -0.3143 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 -0.2597 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 0.8669 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 0.8472 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 2.1273 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 2.1689 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 0.9658 0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7174 -0.3345 -0.1184 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1612 -0.4340 0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1371 -1.5593 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -1.5053 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.2266 0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3759 0.9619 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2912 2.1686 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 1.6403 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 0.1065 -0.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5743 -0.2581 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -0.6368 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 -0.6191 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 -0.1793 0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -1.9316 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -2.5567 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -1.5684 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -2.4469 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -1.6766 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 1.8105 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 2.9762 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 2.2065 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 2.1565 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 3.0948 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 1.0187 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -0.3110 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -1.6397 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -2.4646 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -2.3905 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.5349 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.8559 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 3.0176 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 2.4841 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 2.0755 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 1.8786 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -0.1736 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 0.5494 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 -1.1950 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.1799 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 0.0571 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -1.6502 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -0.4672 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -1.7209 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 -2.5150 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 -2.4957 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 1 11 20 1 1 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 10 34 1 6 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 6 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2477) STR_4J6C_B_503 > (2477) -608338.9331650275 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 2.8793 -1.6124 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -1.6015 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -0.3146 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 -0.2596 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 0.8667 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 0.8472 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 2.1274 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 2.1687 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 0.9661 0.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7169 -0.3345 -0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1611 -0.4340 0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1376 -1.5589 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -1.5051 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -0.2261 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3763 0.9622 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2915 2.1690 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 1.6405 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 0.1069 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5743 -0.2572 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -0.6375 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 -0.6196 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4863 -0.1811 0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 -1.9314 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -2.5565 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.5663 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -2.4470 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -1.6797 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 1.8103 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 2.9761 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 2.2072 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 2.1555 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 3.0949 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 1.0195 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -0.3115 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -1.6384 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -2.4645 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -2.3901 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -1.5352 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.8560 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 3.0178 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 2.4848 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 2.0762 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 1.8782 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 -0.1724 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.1945 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.1775 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 0.5496 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -1.6513 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -0.4673 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.0557 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8040 -2.4973 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4698 -1.7194 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -2.5137 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 1 11 20 1 1 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 10 34 1 6 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 6 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2478) STR_4L1X_A_402 > (2478) -608339.7516247311 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.8792 1.6129 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 1.6013 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 0.3151 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0966 0.2609 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.8664 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -0.8472 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -2.1276 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -2.1688 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -0.9664 0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7171 0.3345 -0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1612 0.4337 0.4537 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1375 1.5587 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.5052 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 0.2260 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3761 -0.9622 -0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2913 -2.1690 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -1.6403 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.1067 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5746 0.2564 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 0.6358 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 0.6200 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 0.1826 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 1.9304 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 2.5565 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 1.5684 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 2.4476 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 1.6774 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -1.8098 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -2.9761 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -2.2079 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -2.1553 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -3.0951 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -1.0202 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 0.3120 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.6375 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 2.4645 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 2.3899 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 1.5357 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -0.8556 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -3.0175 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -2.4854 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 -2.0759 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -1.8778 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.1725 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.1935 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.1764 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -0.5507 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 1.6492 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 0.4659 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.0583 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 2.5136 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 2.4962 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 1.7168 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 1 11 20 1 1 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 10 34 1 6 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 6 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2479) STR_4LTW_A_301 > (2479) -608339.8989823499 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 -2.8794 1.6126 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 1.6012 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 0.3147 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0977 0.2601 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -0.8666 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -0.8473 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 -2.1275 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.1689 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.9661 0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7171 0.3344 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1612 0.4339 0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1373 1.5589 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 1.5053 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 0.2263 0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3762 -0.9621 -0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2916 -2.1687 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -1.6403 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -0.1065 -0.7587 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5745 0.2574 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 0.6366 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 0.6195 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 0.1810 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 1.9307 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 2.5565 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 1.5672 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 2.4473 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 1.6780 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 -1.8101 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -2.9762 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -2.2073 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -2.1562 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -3.0949 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -1.0194 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 0.3113 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.6386 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 2.4645 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 2.3902 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 1.5353 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -0.8560 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -3.0179 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -2.4838 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -2.0754 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -1.8785 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 0.1734 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 1.1944 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.1785 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -0.5498 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 1.6506 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 0.4652 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -0.0561 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 2.5141 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 2.4958 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 1.7181 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 1 11 20 1 1 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 1 10 34 1 6 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 6 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 6 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2480) STR_6F88_B_502 > (2480) -608338.6997580902 $$$$ RDKit 3D 53 56 0 0 0 0 0 0 0 0999 V2000 2.8791 1.6127 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 1.6013 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 0.3146 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 0.2598 1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -0.8666 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -0.8471 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -2.1273 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -2.1688 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -0.9662 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7170 0.3346 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1613 0.4340 -0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1376 1.5587 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 1.5053 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 0.2261 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3760 -0.9621 0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2913 -2.1689 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -1.6403 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -0.1066 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5751 0.2563 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 0.6370 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7782 0.6197 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4862 0.1813 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 1.9311 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 2.5566 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 1.5673 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 2.4471 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 1.6787 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -1.8102 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -2.9761 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -2.2068 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -2.1556 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -3.0950 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -1.0197 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.3121 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 1.6373 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 2.4646 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 2.3900 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 1.5360 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -0.8554 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -3.0175 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -2.4850 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -2.0754 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 -1.8784 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 0.1733 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 1.1935 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.1761 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -0.5506 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 0.4668 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.0565 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 1.6507 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 2.5130 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 2.4976 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 1.7185 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 11 1 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 9 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 14 19 1 6 11 20 1 6 21 18 1 0 22 21 2 0 23 21 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 2 1 0 28 5 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 8 1 0 9 33 1 6 10 34 1 1 35 12 1 0 36 12 1 0 37 13 1 0 38 13 1 0 15 39 1 1 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 18 44 1 1 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 20 1 0 50 20 1 0 51 23 1 0 52 23 1 0 53 23 1 0 M END > (2481) STR_6HGK_A_401 > (2481) -608339.7164183339 $$$$ RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 0.5657 2.2133 0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 1.0145 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3530 0.7860 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0837 1.8218 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -0.5647 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2906 -0.8295 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -0.0532 -0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -1.5965 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -1.5024 0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0442 -2.6176 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -0.1970 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3375 -0.2596 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 0.7259 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 1.9208 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 0.2503 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 1.1962 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -1.0543 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -1.4289 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 2.4029 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 1.1096 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 0.7855 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 2.6488 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -0.5662 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -1.8757 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -0.6532 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 0.8642 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -1.5036 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -2.8940 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -0.2068 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 -1.2071 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 1.0565 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 1.0018 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 2.2001 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 2 0 19 1 1 0 2 20 1 6 3 21 1 1 22 4 1 0 5 23 1 6 24 6 1 0 25 6 1 0 26 7 1 0 9 27 1 6 28 10 1 0 11 29 1 1 30 12 1 0 31 16 1 0 32 16 1 0 33 16 1 0 M END > (2482) STZ_2W4X_A_1591 > (2482) -630850.5265733657 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 -5.2044 -1.4045 1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 1.5322 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 0.5780 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -1.1582 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -1.6473 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.8123 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 -1.5813 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.8542 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -1.3668 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -1.3611 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -2.4841 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -2.5839 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -3.7434 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.0652 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 0.8657 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 0.5410 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 2.0932 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 2.4077 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 0.2813 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 1.5109 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 1.8372 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 3.1412 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 3.5265 0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 0.8638 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 1.2372 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 2.5858 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 2.7336 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -2.8796 -0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.4559 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 -0.3326 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3592 -0.9466 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -2.0582 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -1.2554 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -3.7412 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -0.4840 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 -2.2279 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 -3.4035 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -1.6627 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -2.7988 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -3.5437 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -4.4087 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -4.2287 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5375 1.3096 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -0.1833 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 2.8039 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 3.3581 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -0.4075 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 3.9103 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 -0.1474 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 3.5944 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 5 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 5 1 0 9 4 1 0 10 1 2 0 11 10 1 0 12 11 1 0 13 11 1 0 14 10 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 14 1 0 20 19 2 0 20 18 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 21 2 0 25 24 1 0 25 3 1 0 26 25 2 0 26 23 1 0 27 26 1 0 27 2 1 0 28 8 2 0 28 5 1 0 29 2 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 9 1 0 37 12 1 0 38 12 1 0 39 12 1 0 40 13 1 0 41 13 1 0 42 13 1 0 43 16 1 0 44 16 1 0 45 17 1 0 46 18 1 0 47 19 1 0 48 22 1 0 49 24 1 0 50 27 1 0 M END > (2483) SX7_3DK3_A_1 > (2483) -764365.8862151186 $$$$ RDKit 3D 39 43 0 0 0 0 0 0 0 0999 V2000 2.5091 -2.8161 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -2.9370 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -0.6960 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.3490 1.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -1.8316 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -2.7681 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -1.8893 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -0.9858 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -2.4191 0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 -0.6874 0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.5686 0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -1.5665 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 0.5275 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 0.2024 -0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 -1.0767 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 2.0979 0.7969 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 2.0899 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 1.5830 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 1.4353 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 1.8641 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 2.4774 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.5759 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 0.8302 -2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 0.6647 -2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 1.1046 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 1.6802 -0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -3.6180 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -3.8613 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -1.2402 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 -0.7032 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 0.3362 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -3.6096 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -0.1510 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 1.2592 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 2.8324 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 3.0057 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 0.4956 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 0.1985 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 0.9696 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 1 0 5 2 1 0 7 6 1 0 7 5 1 0 8 7 2 0 8 4 1 0 9 6 2 0 9 4 1 0 10 5 2 0 11 10 1 0 12 11 1 0 12 1 1 0 13 11 1 0 14 13 2 0 15 14 1 0 15 12 2 0 16 13 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 19 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 20 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 3 1 0 31 3 1 0 32 6 1 0 33 8 1 0 34 18 1 0 35 21 1 0 36 22 1 0 37 23 1 0 38 24 1 0 39 25 1 0 M END > (2484) SX8_3DKF_A_1 > (2484) -926173.842639008 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 -2.7037 1.7779 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 0.6433 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -0.4282 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -0.1419 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2776 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -1.0517 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -1.3610 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.6181 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -3.7036 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 1.3141 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 1.0161 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 1.9358 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 3.3006 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -0.6142 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -1.1024 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 0.4324 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 0.4387 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -1.8246 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -3.7052 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -4.5955 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -3.7037 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 2.3264 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 3.5664 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 3.8424 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 3.5657 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 0.2216 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 1 0 10 5 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 11 1 0 14 7 2 0 15 14 1 0 16 4 1 0 17 4 1 0 18 4 1 0 19 6 1 0 20 9 1 0 21 9 1 0 22 9 1 0 23 10 1 0 24 13 1 0 25 13 1 0 26 13 1 0 27 15 1 0 M END > (2485) SYR_1WB5_A_2086 > (2485) -479992.5481450352 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.4683 -1.1023 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -0.9443 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 0.2641 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 0.4289 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 1.3234 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 1.1766 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -0.0434 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 -0.1512 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 0.9252 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 0.8227 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 1.9934 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 1.9216 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 0.6902 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -0.4719 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.4188 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -1.6370 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -2.7722 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -1.3951 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -2.0502 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -1.7743 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 1.3832 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4035 -0.3725 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 0.4128 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 2.2722 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 1.9953 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 2.9379 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 2.8280 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 0.6519 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -1.4394 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -2.2121 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 15 1 0 17 16 2 0 18 16 1 0 18 8 1 0 19 1 1 0 20 2 1 0 21 4 1 0 22 4 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 11 1 0 27 12 1 0 28 13 1 0 29 14 1 0 30 18 1 0 M END > (2486) SZ5_4UHG_A_2165 > (2486) -479502.1290018788 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -3.2863 3.0450 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 1.2542 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -0.3372 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 0.8380 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -0.7557 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 3.1138 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 2.1314 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 0.6720 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -0.1664 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 2.2504 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 1.3309 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 1.2618 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 1.1422 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -2.2865 2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -3.1702 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 -1.2173 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 -3.2910 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -1.9095 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 -0.6563 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 2.0900 1.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 0.6411 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -1.1717 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 0.5303 -2.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 -0.5717 -2.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -1.7648 0.6290 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 -0.9849 -1.3662 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 0.2431 0.3179 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 0.0063 -1.6514 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.0148 3.7117 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 2.0329 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -0.7995 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 1.2886 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -1.5337 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 3.8159 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 2.1021 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -2.8705 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 -1.8550 3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -2.6716 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -4.1379 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -0.8036 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -0.3933 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 -3.5506 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -4.0507 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 -2.0124 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -0.0482 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 -0.9135 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 5 3 1 0 6 1 2 0 7 1 1 0 8 3 2 0 8 2 1 0 9 5 2 0 9 4 1 0 10 6 1 0 11 10 2 0 12 11 1 0 12 7 2 0 13 8 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 17 1 0 18 16 1 0 19 9 1 0 20 13 2 0 20 10 1 0 21 13 1 0 21 11 1 0 22 18 1 0 25 19 1 0 26 19 1 0 27 19 1 0 28 24 2 0 28 23 2 0 28 22 1 0 28 12 1 0 29 1 1 0 30 2 1 0 31 3 1 0 32 4 1 0 33 5 1 0 34 6 1 0 35 7 1 0 36 14 1 0 37 14 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 42 17 1 0 43 17 1 0 44 18 1 0 45 21 1 0 46 22 1 0 M END > (2487) SZC_5FP0_A_1549 > (2487) -1097081.674508501 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3688 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 1.6866 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 1.3320 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -0.0236 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -0.5772 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -1.8623 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 -2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -1.1114 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9364 1.1063 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 0.6477 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 2.0230 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.5270 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.0627 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.0425 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.0426 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.5414 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 3 1 0 13 4 1 0 14 7 1 0 15 11 1 0 16 11 1 0 17 11 1 0 M END > (2488) SZL_5ANE_A_1299 > (2488) -330605.092823207 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 3.2329 1.7182 -0.1214 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 0.4249 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 0.0540 -0.0566 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.3618 1.5458 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -0.4457 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -1.7063 -1.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.5782 -1.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -0.3346 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -1.4793 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -1.3879 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -0.1596 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 0.9800 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.9005 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.0716 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -0.3152 0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0405 -1.7029 -0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 0.6374 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 1.9078 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 0.2947 -1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -1.8944 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -0.7020 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -2.4320 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -2.2786 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 1.9436 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 1.7938 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 0.9146 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -0.8339 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -0.0785 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 2.4874 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -1.8959 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 -1.8897 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 7 5 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 2 0 20 6 1 0 21 7 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 14 1 0 15 28 1 1 29 18 1 0 30 16 1 0 31 16 1 0 M END > (2489) T11_3D6U_A_315 > (2489) -653430.4152393184 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 4.5869 -1.9254 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.2890 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 -2.0880 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 0.3671 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -0.7517 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 1.6529 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 2.6249 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 2.2709 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 0.9255 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -1.1084 1.2580 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -1.8809 -0.6190 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -0.3660 -0.5856 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 0.3146 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -0.0552 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.5389 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 0.5338 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 1.5681 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 -0.6949 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.7944 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -0.8987 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -2.7663 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 2.3546 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -3.0567 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 1.9245 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 3.6671 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 3.0369 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -1.0980 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -0.6248 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 5 1 0 11 5 1 0 12 5 1 0 13 6 1 0 13 5 1 0 14 13 2 0 14 9 1 0 15 9 1 0 15 2 2 0 16 4 1 0 17 16 2 0 18 16 1 0 18 1 1 0 19 15 1 0 20 19 1 0 20 4 2 0 20 3 1 0 21 1 1 0 22 2 1 0 23 3 1 0 24 6 1 0 25 7 1 0 26 8 1 0 27 14 1 0 28 18 1 0 M END > (2490) T21_4Y59_A_200 > (2490) -654979.3382826026 $$$$ RDKit 3D 46 48 0 0 0 0 0 0 0 0999 V2000 -0.0935 3.0083 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -0.8891 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 2.1478 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 1.5317 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.6328 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 2.3473 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 3.8007 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 2.9048 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 1.0018 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 2.4290 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 0.3039 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 1.4766 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 1.3473 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.1550 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 -0.9055 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.1528 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -3.4994 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -2.1316 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -1.6645 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -2.5559 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -3.9279 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -4.3964 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -4.3588 0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -3.9736 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 1.2582 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 2.0541 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7996 1.2731 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 1.2616 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 0.9754 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 4.6843 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 3.1985 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 4.1322 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 3.4036 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 0.8680 -3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 0.0265 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 1.6165 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 3.3291 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 0.3023 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 2.4381 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -2.8836 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -1.4359 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 -0.6103 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -4.6244 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -5.4557 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 0.5771 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 2.6904 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 2 0 7 1 1 0 8 3 2 0 8 1 1 0 9 5 1 0 10 6 1 0 11 2 2 0 12 11 1 0 13 12 2 0 13 10 1 0 14 13 1 0 15 14 2 0 15 2 1 0 16 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 20 1 0 22 21 2 0 22 17 1 0 24 23 3 0 24 17 1 0 26 25 2 0 26 3 1 0 28 25 1 0 28 27 3 0 29 4 1 0 30 7 1 0 31 7 1 0 32 7 1 0 33 8 1 0 34 9 1 0 35 9 1 0 36 9 1 0 37 10 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 22 1 0 45 25 1 0 46 26 1 0 M END > (2491) T27_4G1Q_A_601 > (2491) -739538.117329388 $$$$ RDKit 3D 32 31 0 0 0 0 0 0 0 0999 V2000 2.0625 0.4409 0.1193 S 0 0 0 0 0 6 0 0 0 0 0 0 1.4238 0.1487 1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 1.2259 -0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.0574 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -1.1562 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -1.4559 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -1.6697 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -0.3693 -0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -0.2000 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 1.1737 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 2.2148 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -1.3096 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 -1.7624 1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -0.1473 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 0.6868 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -1.8982 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -1.0772 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.3666 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.6417 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -2.2521 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -2.2201 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -0.0223 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 0.3896 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 1.1035 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 1.4184 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 2.2832 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -2.1911 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -0.9274 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -1.0158 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 0.1866 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -1.1385 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.5714 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 2 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 9 1 0 13 12 1 0 14 9 1 0 15 14 1 0 16 5 1 0 17 5 1 0 18 6 1 0 19 6 1 0 20 7 1 0 21 7 1 0 22 8 1 0 23 8 1 0 24 10 1 0 25 10 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 13 1 0 30 14 1 0 31 14 1 0 32 15 1 0 M CHG 2 4 -1 8 1 M END > (2492) T3A_2R46_B_7066 > (2492) -741586.0497477117 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.7691 -1.6029 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -0.8328 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -1.2524 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -0.5283 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.6533 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 1.1073 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 0.3658 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.8297 -0.9814 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.4289 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 1.0140 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 1.9066 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 1.4728 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 0.1224 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.7916 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -0.2841 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -2.1328 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -2.6336 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 -1.8194 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 -0.4021 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 0.3229 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 2.4838 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 -2.4498 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -1.9683 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5794 -0.9611 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -2.1642 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -0.8636 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 2.0292 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 2.4165 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 2.9489 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -0.9303 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -2.7935 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 -3.6932 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 -2.2142 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 2.2151 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 3.4797 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 2.4752 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 5 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 15 10 1 0 16 14 2 0 17 16 1 0 18 17 2 0 19 18 1 0 19 13 1 0 20 19 2 0 21 12 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 3 1 0 26 4 1 0 27 6 1 0 28 9 1 0 29 11 1 0 30 15 1 0 31 16 1 0 32 17 1 0 33 18 1 0 34 21 1 0 35 21 1 0 36 21 1 0 M END > (2493) T5J_5ALJ_A_1552 > (2493) -591150.8442829166 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 0.6108 4.2259 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 2.9143 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 2.1437 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 2.3007 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 1.0790 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -0.0650 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.0888 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -1.2436 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -2.3909 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 -2.3865 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -1.2228 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 -1.2484 -1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 0.9667 -0.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -0.1924 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -0.2066 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 -0.4124 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -1.6826 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 0.6586 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 0.4572 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 1.5333 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -0.8112 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.8829 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -3.1092 1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 4.6374 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 4.5334 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 0.8113 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 -1.2697 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 -3.2900 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -3.2636 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.0257 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 0.7489 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 -2.5100 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 1.6536 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 1.2547 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -0.9871 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -3.7572 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 11 1 0 13 5 1 0 13 3 1 0 14 13 1 0 14 12 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 19 1 0 21 19 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 1 1 0 25 1 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 15 1 0 31 15 1 0 32 17 1 0 33 18 1 0 34 20 1 0 35 21 1 0 36 23 1 0 M END > (2494) T62_4CWO_A_1226 > (2494) -654179.1982156412 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -1.4512 0.3336 0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0356 0.2428 0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 1.4066 -0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2054 0.8010 0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.7117 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 1.2001 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8127 0.7216 0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 2.0325 -1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -0.2493 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4433 -0.4464 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 -1.1591 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9087 -0.9637 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -2.6440 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 -3.0072 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 1.1896 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 2.3287 0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -0.4124 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.3907 -0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -0.4184 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -1.5784 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 -1.5409 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 -0.3548 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 0.7485 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.5939 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.6827 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.2890 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 1.5158 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 2.7997 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 1.4449 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 2.9153 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -0.4849 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 0.3035 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -0.9116 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -3.2475 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -2.8523 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 -2.3612 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -2.4694 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 -2.4204 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 -0.2821 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 1.6968 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 5 3 1 0 6 3 1 0 8 6 1 0 9 6 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 1 1 0 13 11 1 0 14 13 1 0 15 4 1 0 15 2 1 0 16 15 2 0 17 4 1 0 18 17 2 0 19 17 1 0 19 7 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 7 1 0 23 22 2 0 1 24 1 1 25 2 1 0 3 26 1 6 27 4 1 0 28 5 1 0 6 29 1 1 30 8 1 0 9 31 1 6 32 10 1 0 11 33 1 1 34 13 1 0 35 13 1 0 36 14 1 0 37 20 1 0 38 21 1 0 39 22 1 0 40 23 1 0 M END > (2495) T68_3ZCU_A_998 > (2495) -751316.2033950703 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -5.1021 -1.6019 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -0.5165 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 -0.5018 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7089 -1.4400 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9918 -2.5479 -1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 -1.7220 -1.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -2.4264 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 0.6295 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 0.8963 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -0.0593 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 0.1908 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 2.1291 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 2.3854 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 1.4173 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 1.7430 -0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 0.9220 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.2458 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 1.6051 -0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 1.1027 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -0.2168 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 1.9778 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 1.5859 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 0.2694 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 -0.6145 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -2.0522 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -2.3758 1.6665 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5584 -2.3535 0.3812 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -2.9027 -0.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 3.2653 -0.8007 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2349 0.9140 1.1581 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 1.4629 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 -2.5531 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.1051 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9125 -3.2194 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.0028 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -0.5575 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 2.8836 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 3.3458 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 2.6949 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 2.5880 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -0.9191 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.3062 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 -0.0607 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 2.3810 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 6 1 1 0 7 5 2 0 7 4 1 0 8 2 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 11 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 24 20 1 0 24 23 2 0 25 24 1 0 26 25 1 0 27 25 1 0 28 25 1 0 29 21 1 0 30 3 1 0 31 30 1 0 31 8 2 0 32 6 1 0 33 6 1 0 34 7 1 0 35 10 1 0 36 11 1 0 37 12 1 0 38 13 1 0 39 15 1 0 40 18 1 0 41 20 1 0 42 22 1 0 43 23 1 0 44 31 1 0 M END > (2496) T6E_4AT4_A_1839 > (2496) -1203365.9609071938 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 0.3297 -1.7187 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -0.9284 -0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2894 -0.5121 -0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1412 -1.6258 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 0.4417 0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9131 0.8988 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 1.6392 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 1.2325 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 0.3357 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9361 0.9158 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -0.0113 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -0.4983 1.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -1.6843 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.5070 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -0.0016 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -2.2250 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 -0.1034 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 0.1584 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 2.2944 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 2.1981 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 1.7430 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 0.8932 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -0.7900 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 0.1593 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 2 1 0 9 10 1 6 11 9 1 0 12 11 1 0 13 1 1 0 2 14 1 6 3 15 1 6 16 4 1 0 5 17 1 1 18 6 1 0 19 7 1 0 20 7 1 0 21 10 1 0 22 11 1 0 23 11 1 0 24 12 1 0 M END > (2497) T6T_5CI5_B_501 > (2497) -431515.3544315713 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 0.3299 1.7187 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 0.9283 0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2893 0.5122 0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1409 1.6261 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -0.4415 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9133 -0.8986 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -1.6390 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.2324 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -0.3361 0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9356 -0.9164 1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.0107 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 0.4989 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.6851 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 1.5067 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.0017 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 2.2253 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 0.1038 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -0.1581 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -2.2938 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -2.1982 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -1.7438 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -0.8943 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.7885 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -0.1581 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 9 2 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 1 1 0 2 14 1 1 3 15 1 1 16 4 1 0 5 17 1 6 18 6 1 0 19 7 1 0 20 7 1 0 21 10 1 0 22 11 1 0 23 11 1 0 24 12 1 0 M END > (2498) T6T_5DKV_A_401 > (2498) -431509.54253860255 $$$$ RDKit 3D 50 53 0 0 0 0 0 0 0 0999 V2000 2.1343 -0.6289 -0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 0.3155 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 0.2579 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 1.3705 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 1.2364 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0801 -0.0004 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -1.1136 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 -0.9865 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.5069 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 1.8657 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 1.0865 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 3.0317 0.9124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 3.4583 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 2.7476 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 1.5182 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 0.7237 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 1.4981 -0.4113 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7239 -0.0845 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 -0.2375 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 0.1746 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.0488 -0.5694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.6428 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.6616 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -2.7668 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -3.7246 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -3.5908 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -2.5070 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -2.3476 2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -1.5560 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 2.3373 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 2.1011 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1551 -0.0969 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 -2.0807 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -1.8436 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 2.2056 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.1686 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 4.4159 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 3.1270 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 -1.2838 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 0.3814 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1178 0.0487 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8973 -0.4391 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 1.2177 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -2.8549 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -4.5772 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -4.3354 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -1.7564 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -3.3148 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -1.8310 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -0.7172 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 2 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 11 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 18 2 0 22 21 1 0 22 16 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 27 26 1 0 28 27 1 0 29 27 2 0 29 23 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 7 1 0 34 8 1 0 35 9 1 0 36 11 1 0 37 13 1 0 38 14 1 0 39 19 1 0 40 19 1 0 41 20 1 0 42 20 1 0 43 20 1 0 44 24 1 0 45 25 1 0 46 26 1 0 47 28 1 0 48 28 1 0 49 28 1 0 50 29 1 0 M END > (2499) T75_6ANL_A_401 > (2499) -982557.0705685115 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 6.7735 0.1432 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 -1.0140 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -0.9614 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -2.0141 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -1.6978 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -2.8015 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.3425 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 0.2796 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -0.5296 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -0.0019 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -0.9254 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -0.7914 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 0.4440 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 0.5098 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 1.7031 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 -0.6557 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 -1.8803 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4607 -1.9582 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 1.3066 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 2.1216 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 1.6890 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 2.6543 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 3.5075 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 0.5690 0.0123 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 0.9802 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 0.4347 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 -0.0728 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -1.9285 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -2.7445 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -2.7137 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -3.7498 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -1.8747 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 1.3442 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 2.4213 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5552 -0.5802 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 -2.7874 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -2.9206 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 3.1796 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 2 0 18 12 1 0 19 10 2 0 20 19 1 0 21 20 2 0 21 8 1 0 22 21 1 0 23 22 3 0 24 7 1 0 24 3 1 0 25 1 1 0 26 1 1 0 27 1 1 0 28 2 1 0 29 6 1 0 30 6 1 0 31 6 1 0 32 11 1 0 33 13 1 0 34 15 1 0 35 16 1 0 36 17 1 0 37 18 1 0 38 20 1 0 M END > (2500) T9N_4BCN_A_1299 > (2500) -891601.529792681 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 6.4731 1.0456 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 -0.2392 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 -1.4484 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 -0.4412 -2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -0.1251 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.0690 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 0.1546 1.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 0.2032 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.1474 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -0.1291 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -0.1167 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 0.8965 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.6318 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 1.7094 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 1.6028 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 2.5973 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 0.2277 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 -0.0883 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 -1.4116 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -2.3698 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -2.0973 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.8224 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -0.5887 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 1.1889 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 0.9829 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 1.9010 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -2.3489 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -1.5739 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -1.3046 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 -0.5398 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 -1.3387 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 0.4077 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 1.0919 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -0.6564 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -1.0696 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.0727 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 0.6660 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 1.8496 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 2.6500 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 0.7105 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3651 -1.7047 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -3.4206 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 8 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 23 13 2 0 24 1 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 4 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 12 1 0 39 14 1 0 40 18 1 0 41 19 1 0 42 20 1 0 M END > (2501) TB7_4AQH_A_1380 > (2501) -679758.7169029879 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4810 2.4960 -0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 2.1856 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 0.7116 0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5187 -0.1311 1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -1.0524 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3112 -1.1339 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -2.2634 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -2.0211 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 -0.6580 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 0.2474 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 1.5045 -0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 1.8655 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 1.1242 -0.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.1390 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -0.0819 -0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -0.6158 -0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1145 -1.6961 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 0.1481 -0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1316 -0.7275 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 2.0421 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 2.4026 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 2.8162 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.6468 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -2.0646 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -3.1716 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -2.7243 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 2.8937 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 0.5969 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.0411 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 0.0538 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -1.8376 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 0.9394 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -1.2917 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 5 24 1 1 25 7 1 0 26 8 1 0 27 12 1 0 28 15 1 0 29 15 1 0 16 30 1 6 31 17 1 0 18 32 1 6 33 19 1 0 M END > (2502) TBN_3UQ9_A_400 > (2502) -594974.8122048214 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4810 -2.4961 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -2.1853 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.7113 0.9614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5190 0.1317 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 1.0526 0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3112 1.1339 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 2.2633 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 2.0210 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.6579 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -0.2474 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 -1.5045 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -1.8654 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -1.1241 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 0.1390 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.0817 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 0.6155 -0.8916 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1143 1.6956 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -0.1483 -0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1316 0.7273 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -2.0422 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -2.4018 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 -2.8160 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -0.6463 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 2.0650 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 3.1715 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 2.7241 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -2.8936 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -0.5969 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 1.0409 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -0.0542 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 1.8369 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -0.9399 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 1.2916 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 5 24 1 1 25 7 1 0 26 8 1 0 27 12 1 0 28 15 1 0 29 15 1 0 16 30 1 6 31 17 1 0 18 32 1 6 33 19 1 0 M END > (2503) TBN_5F7X_C_301 > (2503) -594976.7345106596 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.4810 2.4961 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 2.1854 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.7114 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5188 -0.1315 -1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -1.0525 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3112 -1.1339 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -2.2633 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -2.0210 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -0.6580 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 0.2474 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 1.5045 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 1.8654 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 1.1241 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.1390 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -0.0817 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.6157 0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1144 -1.6959 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 0.1482 0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1317 -0.7272 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 2.0421 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 2.4020 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 2.8160 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.6465 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -2.0649 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -3.1715 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -2.7241 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.8936 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 0.5970 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -1.0409 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.0540 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -1.8369 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 0.9398 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -1.2915 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 5 24 1 6 25 7 1 0 26 8 1 0 27 12 1 0 28 15 1 0 29 15 1 0 16 30 1 1 31 17 1 0 18 32 1 1 33 19 1 0 M END > (2504) TBN_5TBV_A_301 > (2504) -594976.7716033392 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 1.4817 -2.4961 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -2.1852 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -0.7109 -0.9603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5200 0.1310 -1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 1.0523 -0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3114 1.1333 -0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 2.2627 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 2.0204 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 0.6574 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 -0.2477 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -1.5049 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -1.8660 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -1.1247 0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 0.1385 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 0.0822 0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.6160 0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1112 1.6962 1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -0.1472 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1308 0.7291 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -2.0425 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -2.4026 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -2.8151 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -0.6453 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 2.0647 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 3.1709 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 2.7235 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 -2.8944 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -0.5961 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 1.0414 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -0.0542 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 1.8389 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.9383 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 1.2938 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 6 5 24 1 6 25 7 1 0 26 8 1 0 27 12 1 0 28 15 1 0 29 15 1 0 16 30 1 1 31 17 1 0 18 32 1 1 33 19 1 0 M END > (2505) TBN_6G38_A_800 > (2505) -594981.4747611858 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.2477 3.8342 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.3958 0.0231 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 1.1241 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 1.4361 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 0.4244 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 0.7471 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 -0.2559 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.5962 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -1.9309 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.9279 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2762 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -2.3914 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -0.1544 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -0.3952 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.5158 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.3500 -2.3514 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -0.7879 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.9525 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -0.8414 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.5682 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -0.4523 2.3460 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 3.8116 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 3.7941 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 4.7106 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 1.7880 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -0.0032 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 -2.3701 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -2.9593 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -0.8732 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -1.1709 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -0.9686 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 10 5 1 0 11 10 2 0 12 11 1 0 13 11 1 0 13 3 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 14 1 0 21 20 1 0 22 1 1 0 23 1 1 0 24 1 1 0 25 6 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 17 1 0 30 18 1 0 31 19 1 0 M CHG 2 2 1 12 -1 M END > (2506) TC8_3G3N_A_3 > (2506) -854021.8015204172 $$$$ RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1382 -1.4187 -0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -0.0982 0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0206 0.8287 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 0.0495 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 0.4928 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 -0.6740 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 1.7417 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -1.3128 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -1.7559 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 -0.6065 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 1.8002 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 0.6423 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -2.1678 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 0.5834 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 0.5186 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 1.3337 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -1.3206 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 1.7900 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -0.2143 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 1.7069 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 1.1722 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 2.6404 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.7167 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 -1.5018 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 2.7583 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 0.7301 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -3.0385 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -2.5359 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 4 2 0 9 8 1 0 9 6 1 0 10 6 1 0 11 7 2 0 12 11 1 0 12 10 2 0 13 8 1 0 13 1 1 0 14 2 1 0 15 14 2 0 16 14 1 0 17 1 1 0 18 16 1 0 2 19 1 1 20 3 1 0 21 3 1 0 22 7 1 0 23 9 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 13 1 0 28 13 1 0 M END > (2507) TCR_5FBK_A_601 > (2507) -454939.07702388323 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -0.6653 -1.5822 -2.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -1.3059 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -1.8618 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -1.5869 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -2.1775 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -1.4440 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 0.0069 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 0.7303 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 2.1810 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 2.9005 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -0.7351 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -0.1699 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 -0.4589 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 0.0998 -0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 0.2696 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -0.5868 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.3940 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 0.6466 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 1.4898 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 1.3195 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 2.2162 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 -1.1044 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -2.5192 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -3.2290 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -2.1220 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -1.4697 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -1.9695 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 0.0337 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 0.5288 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 0.7074 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2243 0.2048 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 2.2047 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 2.7048 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 2.9058 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 3.9306 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5128 2.4030 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -0.5048 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.4968 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -1.4034 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -1.0635 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 0.8007 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8187 2.3008 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 1.6947 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 3.1099 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 2.5034 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 4 2 0 12 11 1 0 13 12 2 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 1 1 0 23 3 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 21 1 0 45 21 1 0 M END > (2508) TCU_2X23_A_1271 > (2508) -558198.0732328879 $$$$ RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 0.6644 -1.5542 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -1.2885 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.8496 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -1.5855 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -2.1820 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -1.4484 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 0.0015 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 0.7232 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 2.1742 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 2.8895 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.7391 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 -0.1692 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -0.4475 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 0.1169 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 0.2724 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -0.5947 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4155 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 0.6223 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 1.4765 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 1.3199 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 2.2285 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -1.0741 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -2.5025 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -2.1326 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -3.2320 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -1.9755 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -1.4716 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.5260 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 0.0260 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 0.1971 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 0.6995 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 2.7003 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 2.1987 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5239 2.3910 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 3.9204 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 2.8920 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -0.5171 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 0.4930 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.4092 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -1.0934 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 0.7657 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 2.2853 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 3.1154 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 1.7121 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 2.5266 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 4 2 0 12 11 1 0 13 12 2 0 13 2 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 20 1 0 22 1 1 0 23 3 1 0 24 5 1 0 25 5 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 7 1 0 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 10 1 0 35 10 1 0 36 10 1 0 37 11 1 0 38 12 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 21 1 0 44 21 1 0 45 21 1 0 M END > (2509) TCU_4BNM_C_1258 > (2509) -558199.1640697782 $$$$ RDKit 3D 45 45 0 0 0 0 0 0 0 0999 V2000 0.8499 1.6383 -0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 1.5147 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 1.8745 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 2.3503 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 1.4940 -0.8267 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9863 1.1718 -2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 0.3435 0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8069 0.8146 1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -0.7884 0.1612 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1161 -1.1802 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -1.9623 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -2.6520 1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 0.9284 0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5597 1.1965 0.9636 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8415 2.5668 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 0.4944 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7999 0.6340 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 -0.9987 -0.1068 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8052 -1.6701 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -1.1869 -0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8010 -0.4391 0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -2.6736 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.9549 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 0.4945 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 2.1873 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 2.3519 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 0.2413 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -0.0543 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.4209 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.3867 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -1.8622 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -2.6933 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -1.5868 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -2.0680 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 1.3049 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 0.7872 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 2.9924 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 0.9292 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 1.5276 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -1.4152 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -1.3686 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -0.8594 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -3.0070 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 -3.2151 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -2.9738 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 13 1 0 22 20 1 0 23 22 1 0 24 2 1 0 25 2 1 0 5 26 1 6 27 6 1 0 7 28 1 6 29 8 1 0 9 30 1 1 31 10 1 0 32 11 1 0 33 11 1 0 34 12 1 0 13 35 1 1 14 36 1 1 37 15 1 0 16 38 1 6 39 17 1 0 18 40 1 1 41 19 1 0 20 42 1 6 43 22 1 0 44 22 1 0 45 23 1 0 M END > (2510) TEU_4H8V_A_602 > (2510) -815028.8703050013 $$$$ RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 2.4280 2.1639 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 0.8364 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.4502 0.1703 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -0.1083 0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -0.0297 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -0.6920 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 -0.7153 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -0.0942 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 0.5523 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.5866 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -1.3701 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -1.9104 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -0.0821 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 -1.0720 0.6059 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 1.0666 0.3938 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 -0.1869 -1.3485 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.4930 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 2.8142 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -1.1751 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -1.2203 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 1.0251 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 1.0717 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -1.6560 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -1.6862 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -1.5857 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -1.5631 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 -2.9979 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 3 1 0 12 11 1 0 13 8 1 0 14 13 1 0 15 13 1 0 16 13 1 0 17 1 1 0 18 1 1 0 19 6 1 0 20 7 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 12 1 0 27 12 1 0 M END > (2511) TFM_1K2U_A_1820 > (2511) -750204.0043756936 $$$$ RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 4.8640 -0.3481 0.6101 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -0.1270 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 1.0972 -0.4662 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -0.9938 -0.9370 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -0.2680 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -0.0050 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -1.0350 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -0.7871 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 1.2778 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 1.5222 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.4919 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 0.7459 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 0.6180 -0.2987 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6407 1.7061 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -0.7492 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -0.9223 1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -1.7516 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 0.4478 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -1.2819 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -2.0343 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -1.5970 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 2.0902 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 2.5239 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 0.0295 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 1.7579 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 0.6721 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -2.6053 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 1.6622 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 1.6109 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 6 1 0 10 9 2 0 11 10 1 0 11 8 2 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 2 0 17 15 1 0 18 5 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 9 1 0 23 10 1 0 24 12 1 0 25 12 1 0 13 26 1 6 27 17 1 0 28 14 1 0 29 14 1 0 M END > (2512) TFQ_3D6V_A_400 > (2512) -584715.0981744869 $$$$ RDKit 3D 45 47 0 0 0 0 0 0 0 0999 V2000 1.5690 0.2225 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8487 -0.5806 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4117 -0.8067 -0.4430 N 0 0 1 0 0 0 0 0 0 0 0 0 4.8383 -1.1192 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -1.9872 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -2.8588 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -1.8817 -0.9642 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2014 -1.2432 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -0.5438 -0.1515 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3983 0.3459 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 1.0473 0.4598 P 0 0 1 0 0 5 0 0 0 0 0 0 -0.9746 0.7978 1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.4026 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 -0.1052 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -1.1418 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 0.0648 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -2.0141 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -1.8466 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 -0.8045 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.5138 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 1.5557 -0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 2.4906 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 3.6956 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.4692 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.0159 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 0.1375 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -0.2858 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -2.0161 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 -1.2761 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.9830 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -2.3332 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -3.3438 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.6383 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -2.3421 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -1.9932 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -0.4927 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -1.2792 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -1.2432 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.8898 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -2.8232 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -2.5260 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2634 -0.6726 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.6601 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 3.7613 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 4.5227 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 1 0 7 3 1 0 8 7 1 0 9 8 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 2 0 11 13 1 6 14 11 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 1 1 0 21 20 2 0 22 20 1 0 23 22 1 0 1 24 1 1 2 25 1 1 3 26 1 6 27 4 1 0 28 4 1 0 29 4 1 0 30 5 1 0 31 5 1 0 32 6 1 0 33 6 1 0 7 34 1 6 35 8 1 0 36 8 1 0 9 37 1 1 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 19 1 0 43 23 1 0 44 23 1 0 45 23 1 0 M CHG 2 3 1 13 -1 M END > (2513) TGN_2AJX_L_501 > (2513) -876034.4089181022 $$$$ RDKit 3D 23 22 0 0 0 0 0 0 0 0999 V2000 2.8791 0.6332 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -0.0067 0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6510 -1.3756 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.7557 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.5835 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 0.5022 -1.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3873 -0.3629 -1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 0.0377 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4231 1.0144 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.2993 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -1.2153 1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 0.0899 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 0.5813 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 1.6713 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 0.1009 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -1.7547 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 1.4736 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -1.0183 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -0.1251 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 1.4798 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 -2.0656 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -1.6012 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.6059 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 6 1 0 9 8 1 0 10 8 1 0 11 10 1 0 12 1 1 0 13 1 1 0 14 1 1 0 2 15 1 1 16 3 1 0 6 17 1 6 18 7 1 0 8 19 1 6 20 9 1 0 21 10 1 0 22 10 1 0 23 11 1 0 M END > (2514) TGS_4YTS_B_403 > (2514) -384266.0763211519 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8570 -2.0705 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -1.3233 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 0.1541 -0.8373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3705 0.2906 -1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 0.7467 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4670 2.0706 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 0.7680 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 0.9467 -0.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6433 0.4274 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -0.9209 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -1.7137 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -1.3150 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -0.5445 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -1.0511 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 0.8620 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 1.7832 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 1.2599 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -2.0839 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -1.7421 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -1.3732 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 0.7341 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 0.1038 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.0746 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 1.5911 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -0.1803 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 2.0188 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -2.3055 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 1.4319 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 1.7751 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 2.7971 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 2.2926 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 1 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 6 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2515) THM_1G0R_B_2539 > (2515) -549545.1147813068 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8568 2.0695 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 1.3254 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -0.1526 0.8368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3715 -0.2900 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -0.7482 -0.5712 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4654 -2.0725 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -0.7692 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.9466 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6431 -0.4271 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 0.9212 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 1.7144 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 1.3154 -0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.5448 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 1.0514 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 -0.8622 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -1.7838 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -1.2600 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 2.0842 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 1.7464 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 1.3759 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.7303 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -0.1071 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -2.0767 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.5928 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 0.1789 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -2.0184 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 2.3062 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -1.4380 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 -1.7688 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.7994 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.2930 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2516) THM_1KIM_A_1 > (2516) -549545.0882343568 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.8560 -2.0710 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -1.3241 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 0.1539 0.8377 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3702 0.2928 1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 0.7457 -0.5716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4685 2.0692 -0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 0.7679 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.9476 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6432 0.4280 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -0.9202 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -1.7132 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -1.3148 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -0.5447 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -1.0513 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 0.8619 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 1.7826 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 1.2603 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -2.0842 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -1.7424 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -1.3752 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 0.7333 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 0.1020 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.0726 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 1.5911 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.1802 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 2.0199 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -2.3055 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.4332 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 1.7712 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 2.7974 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 2.2930 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2517) THM_1P6X_B_702 > (2517) -549545.2548266615 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8568 -2.0698 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -1.3247 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 0.1531 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3716 0.2902 -1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 0.7476 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4664 2.0716 0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 0.7695 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.9468 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6432 0.4272 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.9210 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -1.7140 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -1.3153 0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -0.5448 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 -1.0513 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 0.8620 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 1.7834 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.2599 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -2.0840 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 -1.7450 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -1.3749 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 0.7316 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.1056 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 2.0751 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 1.5933 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.1783 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 2.0186 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -2.3060 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 2.7977 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 1.4333 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 1.7737 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 2.2927 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 1 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 6 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2518) THM_1W2G_B_1210 > (2518) -549545.0995301042 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.8567 -2.0697 -0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 -1.3260 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 0.1523 0.8370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3712 0.2904 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 0.7479 -0.5709 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4664 2.0719 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 0.7699 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.9471 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6431 0.4275 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -0.9209 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -1.7138 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -1.3153 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.5450 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -1.0519 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.8622 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 1.7835 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 1.2603 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 -2.0843 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -1.7470 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -1.3769 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 0.7296 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 0.1064 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 2.0755 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 1.5940 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -0.1777 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 2.0189 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -2.3061 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 2.8008 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 1.4427 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 1.7612 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 2.2934 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2519) THM_2B8T_A_4970 > (2519) -549543.000960505 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8566 2.0703 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 1.3244 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.1533 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3705 -0.2905 1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -0.7470 -0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4672 -2.0709 -0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.7688 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.9469 0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6432 -0.4276 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 0.9207 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.7136 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 1.3150 -0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.5447 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 1.0514 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 -0.8621 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -1.7833 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -1.2602 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 2.0839 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.7441 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 1.3748 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -0.7323 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 -0.1045 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -2.0744 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 -1.5924 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.1791 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -2.0189 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 2.3057 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -1.4363 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -1.7691 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 -2.7987 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.2930 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2520) THM_2QQ0_A_501 > (2520) -549541.9754505898 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.8565 -2.0699 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 -1.3258 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 0.1523 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3706 0.2902 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 0.7476 -0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4672 2.0715 -0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 0.7700 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 0.9471 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6431 0.4277 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.9207 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -1.7135 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -1.3152 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -0.5450 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -1.0520 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.8622 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 1.7835 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 1.2604 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -2.0839 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 -1.7466 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -1.3767 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 0.7299 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 0.1058 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 2.0748 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 1.5942 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.1775 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 2.0189 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -2.3061 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 2.7984 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 1.4350 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 1.7718 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 2.2934 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2521) THM_2Z1A_A_6510 > (2521) -549540.4668265013 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8564 2.0706 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 1.3235 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.1546 0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3711 -0.2935 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -0.7460 -0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4665 -2.0702 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -0.7663 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.9471 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6430 -0.4273 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 0.9209 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.7142 -0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 1.3150 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 0.5444 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 1.0507 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -0.8619 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -1.7830 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -1.2597 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 2.0847 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 1.7417 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 1.3744 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.7341 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -0.1029 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -2.0746 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -1.5882 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 0.1828 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -2.0196 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 2.3055 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -2.7953 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -1.4269 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -1.7814 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -2.2922 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2522) THM_3H5Q_A_434 > (2522) -549544.5102549226 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8568 2.0696 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 1.3249 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -0.1531 0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3716 -0.2904 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -0.7480 -0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4653 -2.0724 -0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.7686 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.9465 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6431 -0.4270 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 0.9214 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.7145 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 1.3155 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 0.5447 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 1.0509 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 -0.8622 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -1.7836 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -1.2599 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 2.0843 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 1.7454 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 1.3752 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.7312 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -0.1067 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -2.0766 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5918 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 0.1797 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -2.0185 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 2.3062 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -1.7604 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 -2.8012 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 -1.4438 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -2.2928 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2523) THM_3ROE_F_265 > (2523) -549542.2062231677 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8566 2.0698 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 1.3255 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -0.1526 0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3709 -0.2902 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -0.7478 -0.5709 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4663 -2.0720 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -0.7694 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.9468 0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6431 -0.4274 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 0.9210 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 1.7140 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 1.3153 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.5448 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 1.0515 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 -0.8622 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -1.7837 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -1.2602 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 2.0841 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 1.7463 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 1.3762 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -0.7303 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -0.1063 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -2.0757 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -1.5931 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 0.1785 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -2.0187 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 2.3061 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.8001 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -1.4400 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -1.7655 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.2932 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2524) THM_4ESH_A_301 > (2524) -549543.5461927206 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8567 -2.0695 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.3254 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 0.1525 -0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3714 0.2895 -1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.7483 0.5712 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4655 2.0727 0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 0.7696 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.9465 -0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6431 0.4270 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.9214 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -1.7145 0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -1.3155 0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -0.5447 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 -1.0512 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 0.8623 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 1.7839 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 1.2601 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -2.0841 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -1.7465 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.3757 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 0.7302 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 0.1073 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 2.0767 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 1.5934 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.1783 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 2.0182 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -2.3063 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 2.8028 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 1.4489 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 1.7546 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 2.2931 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 1 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 6 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2525) THM_4G8J_C_301 > (2525) -549542.5565958049 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8565 -2.0704 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.3245 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 0.1536 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3709 0.2924 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 0.7464 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4677 2.0700 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 0.7684 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.9475 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6432 0.4277 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.9206 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.7136 0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -1.3150 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -0.5447 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 -1.0514 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 0.8619 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 1.7828 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.2601 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -2.0845 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -1.7436 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -1.3755 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 0.7325 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 0.1032 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 2.0733 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 1.5917 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -0.1796 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 2.0196 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -2.3057 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 2.7990 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 1.4378 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 1.7655 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 2.2929 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 1 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 6 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2526) THM_4HN1_B_305 > (2526) -549539.5082805653 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.8565 2.0708 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 1.3248 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 -0.1533 -0.8382 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3694 -0.2916 -1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.7461 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4690 -2.0695 0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.7690 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -0.9477 -0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6433 -0.4282 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.9201 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 1.7126 0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 1.3148 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.5449 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 1.0521 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.8621 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -1.7829 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.2605 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 2.0841 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 1.7437 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 1.3759 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -0.7323 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -0.1027 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -2.0723 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -1.5928 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 0.1787 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -2.0197 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 2.3055 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -2.7971 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -1.4317 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -1.7744 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.2934 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 1 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 6 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2527) THM_4HO4_B_302 > (2527) -549544.714375732 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8567 -2.0695 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -1.3247 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 0.1533 -0.8365 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3721 0.2912 -1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.7482 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4634 2.0733 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.7669 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.9461 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6429 0.4265 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -0.9218 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -1.7154 0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -1.3155 0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -0.5444 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 -1.0505 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 0.8623 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 1.7841 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 1.2597 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -2.0847 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -1.7451 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -1.3752 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 0.7312 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 0.1078 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 2.0794 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 1.5890 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -0.1823 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 2.0183 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -2.3063 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 1.7687 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 2.7997 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 1.4389 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 2.2925 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 6 5 22 1 1 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 6 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2528) THM_4TXJ_B_301 > (2528) -549537.0977122639 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8568 2.0692 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 1.3252 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -0.1526 0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3718 -0.2889 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -0.7491 -0.5711 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4634 -2.0743 -0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -0.7684 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.9457 0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6429 -0.4264 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 0.9218 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 1.7152 -0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 1.3158 -0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 0.5446 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 1.0507 -0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -0.8624 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 -1.7847 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -1.2598 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 2.0841 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 1.7467 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 1.3751 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.7301 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 -0.1094 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -2.0797 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -1.5913 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.1803 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.0175 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 2.3066 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 -1.4327 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -1.7789 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -2.7979 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -2.2927 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 2 0 17 9 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 6 23 6 1 0 24 7 1 0 25 7 1 0 8 26 1 1 27 12 1 0 28 16 1 0 29 16 1 0 30 16 1 0 31 17 1 0 M END > (2529) THM_5FUV_A_1388 > (2529) -549542.212902194 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 1.6433 1.9630 -0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 0.8151 0.4306 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8238 -0.5049 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 -1.5449 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -0.6068 -1.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 0.7709 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 0.4865 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 1.3720 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 0.7493 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -0.6028 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -1.1462 0.3411 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.9806 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.8861 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 0.9119 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -2.3713 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 1.7460 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.0031 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.4379 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 1.2889 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -1.3239 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 1 1 0 13 1 1 0 2 14 1 1 15 4 1 0 16 6 1 0 17 6 1 0 18 8 1 0 19 9 1 0 20 10 1 0 M END > (2530) TIH_1MMK_A_428 > (2530) -549674.6448356215 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.6427 -1.9628 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -0.8161 0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8237 0.5049 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 1.5439 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.6081 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 -0.7734 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -0.4873 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.3716 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -0.7474 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 0.6045 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 1.1462 0.3402 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 -1.8875 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -1.9766 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -0.9141 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 2.3708 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 -1.7495 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -0.0071 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -2.4378 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -1.2859 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 1.3267 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 11 7 1 0 12 1 1 0 13 1 1 0 2 14 1 1 15 4 1 0 16 6 1 0 17 6 1 0 18 8 1 0 19 9 1 0 20 10 1 0 M END > (2531) TIH_5LHT_A_301 > (2531) -549666.0214591939 $$$$ RDKit 3D 47 52 0 0 0 0 0 0 0 0999 V2000 0.9740 -0.6374 0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9281 0.5415 2.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -2.9901 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 0.5143 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -1.8122 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -0.2306 -2.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 1.7389 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 1.6164 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -0.0996 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 0.0459 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 0.2393 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2120 -1.9730 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.5685 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.7180 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 0.3222 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 0.4072 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 0.8736 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 1.2611 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 1.1897 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -0.2397 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 0.7206 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 1.9312 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 2.6010 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 0.3045 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -0.4409 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -1.8224 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.3722 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -1.6032 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7968 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 0.7233 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -2.5528 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 2.6944 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.1725 3.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 1.1922 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 0.1148 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 0.9433 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 1.6212 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 1.4864 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 1.0541 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6722 0.2319 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 2.6631 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 1.5967 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 3.4169 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 3.0188 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -2.4535 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -3.4383 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 -2.0903 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 7 4 2 0 8 7 1 0 9 1 1 0 10 9 2 0 10 2 1 0 11 4 1 0 11 1 1 0 12 5 1 0 12 3 2 0 12 1 1 0 13 11 1 0 13 6 2 0 13 5 1 0 14 2 1 0 15 14 2 0 15 9 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 14 1 0 19 18 2 0 21 20 1 0 22 21 1 0 23 22 1 0 23 8 1 0 24 20 2 0 24 8 1 0 25 24 1 0 25 4 1 0 26 25 2 0 27 26 1 0 28 27 2 0 28 20 1 0 1 29 1 1 30 2 1 0 31 5 1 0 32 7 1 0 33 10 1 0 11 34 1 6 35 16 1 0 36 17 1 0 37 18 1 0 38 19 1 0 39 21 1 0 40 21 1 0 41 22 1 0 42 22 1 0 43 23 1 0 44 23 1 0 45 26 1 0 46 27 1 0 47 28 1 0 M END > (2532) TIV_5CB4_B_504 > (2532) -755213.1914906357 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 2.6130 1.3407 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 0.8598 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -0.5244 -0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2984 -1.2995 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 -0.5127 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1189 -1.8531 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 0.1171 0.5811 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1029 1.5114 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -0.1771 0.7137 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1031 -1.5211 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 0.2879 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 1.6717 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 1.6244 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 0.7528 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 1.5579 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -1.0434 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 -0.6680 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 0.0374 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -2.3908 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -0.3044 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 1.9059 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 0.3878 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -2.0427 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 0.0275 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -0.2345 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 2.1667 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 6 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 1 21 8 1 0 9 22 1 1 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2533) TLZ_4RY9_A_401 > (2533) -432258.5613773088 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.8614 -2.3086 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 1.1310 -1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -1.5030 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -1.3440 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.5395 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -1.3543 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 0.0623 0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4191 0.4230 -0.9899 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1853 1.3412 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.2450 0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3918 0.5565 1.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7192 1.2350 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -1.2464 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -0.8137 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -0.7181 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 0.7112 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 1.2482 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 1.5021 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 -2.2895 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 0.5503 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -2.3523 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 -0.4990 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 2.3563 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 1.0718 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.2441 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 0.0040 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 1.0815 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 2.2128 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.4781 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3659 -1.1529 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 2.3059 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 1.1048 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 1.4035 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 2.5514 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 8 2 1 0 9 8 1 0 10 9 1 0 10 5 1 0 11 10 1 0 11 7 1 0 12 11 1 0 12 7 1 0 7 13 1 6 13 1 1 0 14 6 1 0 14 5 1 0 14 3 2 0 15 6 1 0 15 4 2 0 16 15 1 0 17 16 2 0 17 5 1 0 18 16 1 0 19 1 1 0 20 2 1 0 21 6 1 0 8 22 1 6 23 9 1 0 24 9 1 0 10 25 1 1 11 26 1 1 27 12 1 0 28 12 1 0 29 13 1 0 30 13 1 0 31 17 1 0 32 18 1 0 33 18 1 0 34 18 1 0 M END > (2534) TMC_1E2K_B_500 > (2534) -550913.2900611319 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 -2.6390 -0.8822 1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 -0.8976 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.0168 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -2.2019 -0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9062 -2.2724 -1.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -2.2638 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -0.9963 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.3676 0.4354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5491 1.1028 0.0544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6477 1.8508 -0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 2.0871 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 2.9947 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 1.5906 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 1.1345 -1.1725 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7363 2.4451 -1.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 0.3924 -0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4213 1.1677 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 -1.0311 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4979 -1.0127 0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -1.7877 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 -1.1933 1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -3.0531 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -1.5091 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 0.0395 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -2.1318 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -2.9833 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -2.5793 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.4142 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 1.5621 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 2.2862 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 3.4470 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 3.7665 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 2.3845 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 0.6326 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 2.8123 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 0.3155 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 0.5802 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.5732 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -1.7626 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -2.8309 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -1.1699 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 2 0 14 9 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 8 1 0 20 18 1 0 21 20 1 0 4 22 1 1 23 5 1 0 24 1 1 0 25 5 1 0 26 6 1 0 27 6 1 0 8 28 1 1 9 29 1 1 30 10 1 0 31 12 1 0 32 12 1 0 33 12 1 0 14 34 1 6 35 15 1 0 16 36 1 6 37 17 1 0 18 38 1 6 39 20 1 0 40 20 1 0 41 21 1 0 M END > (2535) TNR_2D3S_A_401 > (2535) -717448.214095047 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 -3.4261 0.0171 -0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -0.8975 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -0.8827 1.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -2.2014 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9044 -2.2702 -1.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -2.2643 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 -0.9973 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -0.3681 0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5489 1.1022 0.0542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6482 1.8498 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 2.0865 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 2.9943 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.5898 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 1.1335 -1.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 2.4439 -1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 0.3922 -0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4210 1.1686 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -1.0311 -0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4984 -1.0126 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -1.7865 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -1.1908 1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -3.0528 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.5074 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 0.0388 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 -2.1276 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -2.9847 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -2.5790 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -0.4146 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 1.5620 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.2856 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 3.4451 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 3.7671 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 2.3846 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 0.6308 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 2.8117 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 0.3149 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 0.5818 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -1.5742 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -1.7615 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.8297 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -1.1671 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 2 0 14 9 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 8 1 0 20 18 1 0 21 20 1 0 4 22 1 1 23 5 1 0 24 3 1 0 25 5 1 0 26 6 1 0 27 6 1 0 8 28 1 1 9 29 1 1 30 10 1 0 31 12 1 0 32 12 1 0 33 12 1 0 14 34 1 6 35 15 1 0 16 36 1 6 37 17 1 0 18 38 1 6 39 20 1 0 40 20 1 0 41 21 1 0 M END > (2536) TNR_4A44_A_2494 > (2536) -717447.1524990174 $$$$ RDKit 3D 41 41 0 0 0 0 0 0 0 0999 V2000 -3.4258 0.0170 -0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 -0.8976 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -0.8826 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -2.2015 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9070 -2.2710 -1.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -2.2636 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -0.9961 -0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.3677 0.4348 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5492 1.1027 0.0542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6477 1.8505 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 2.0869 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 2.9942 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.5904 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 1.1349 -1.1724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7369 2.4456 -1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 0.3926 -0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4213 1.1675 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -1.0310 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4978 -1.0131 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -1.7879 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -1.1941 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -3.0530 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -2.1305 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.0390 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -1.5073 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -2.9829 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -2.5796 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.4146 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 1.5619 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 2.2861 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 3.7665 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 2.3839 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 3.4457 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 0.6333 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 2.8126 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 0.3162 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.5797 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -1.5728 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -1.7620 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 -2.8312 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -1.1710 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 2 0 14 9 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 19 8 1 0 20 18 1 0 21 20 1 0 4 22 1 1 23 5 1 0 24 3 1 0 25 5 1 0 26 6 1 0 27 6 1 0 8 28 1 1 9 29 1 1 30 10 1 0 31 12 1 0 32 12 1 0 33 12 1 0 14 34 1 6 35 15 1 0 16 36 1 6 37 17 1 0 18 38 1 6 39 20 1 0 40 20 1 0 41 21 1 0 M END > (2537) TNR_4U36_A_303 > (2537) -717447.7288184778 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 1.2416 1.0813 -0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1731 0.8611 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 0.2685 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -0.3298 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -1.5171 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 1.8045 1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -2.4934 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 -2.4255 0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.5031 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -1.2464 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 2.3579 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -2.3279 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.1193 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 -1.1943 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 1.2727 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 1.8174 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 1.9033 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.7473 0.9215 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3916 0.3305 0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0441 -0.2552 -1.0187 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0131 -1.7960 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 2.1476 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 2.3665 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -3.4702 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 1.2719 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -2.0869 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -0.3282 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -2.0396 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.8345 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -0.0987 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -0.4211 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 0.0826 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -2.1242 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -2.1691 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 2 0 7 5 1 0 8 7 2 0 10 8 1 0 13 10 2 0 13 4 1 0 14 10 1 0 15 13 1 0 16 15 2 0 16 2 1 0 17 15 1 0 17 11 3 0 18 6 1 0 18 1 1 0 19 18 1 0 19 9 1 0 20 19 1 0 20 3 1 0 21 20 1 0 21 12 1 0 1 22 1 6 23 6 1 0 24 7 1 0 25 9 1 0 26 12 1 0 27 14 1 0 28 14 1 0 29 16 1 0 18 30 1 1 19 31 1 1 20 32 1 6 33 21 1 0 34 21 1 0 M END > (2538) TO1_3RE4_B_259 > (2538) -652906.9583342222 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -1.2264 -2.0960 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -1.2291 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -0.1464 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.7604 0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 1.7206 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 1.4677 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 1.9756 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.2512 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -0.0182 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -1.0602 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.2742 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -1.5659 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -1.8457 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.7544 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -0.6237 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 0.3906 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 2.6918 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 1.7669 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 2.0160 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 0.3984 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 0.9861 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 1.9301 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -0.3204 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 0.1900 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -2.1663 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -2.6213 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -2.9972 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 3 1 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 25 11 1 0 26 11 1 0 27 11 1 0 M END > (2539) TOE_4ARV_A_1420 > (2539) -362449.0106853867 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.2261 2.0962 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 1.2303 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.1459 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -0.7609 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -1.7203 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -1.4676 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -1.9758 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -1.2507 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 0.0182 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 1.0601 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 2.2733 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 1.5655 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 1.8475 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 0.7572 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.6217 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -0.3907 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -2.6922 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.7649 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 -2.0158 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.3984 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -0.9849 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -1.9294 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 0.3210 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -0.1909 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 2.6212 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 2.9964 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 2.1641 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 3 1 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 25 11 1 0 26 11 1 0 27 11 1 0 M END > (2540) TOE_4IOJ_A_604 > (2540) -362441.7212953236 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.2269 2.0952 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.2289 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.1458 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.7604 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -1.7204 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -1.4678 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -1.9761 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -1.2507 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 0.0186 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 1.0604 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 2.2751 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 1.5649 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.8459 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 0.7546 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 0.6227 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -0.3916 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -2.6919 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.7661 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -2.0159 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -0.3986 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.9852 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -1.9291 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 0.3212 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.1902 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 2.6216 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 2.9978 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 2.1687 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 3 1 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 25 11 1 0 26 11 1 0 27 11 1 0 M END > (2541) TOE_4ZDX_A_301 > (2541) -362448.9007236316 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 1.2287 -2.0935 -0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -1.2255 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -0.1450 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 0.7598 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.7208 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.4666 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.9743 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 1.2512 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -0.0194 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -1.0613 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -2.2767 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -1.5638 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -0.7487 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -1.8417 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 0.3938 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 -0.6245 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 1.7691 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 2.6913 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.3971 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 2.0142 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 1.9304 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.9877 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 0.1868 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.3204 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -2.1717 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -2.9993 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -2.6226 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 1 1 0 13 2 1 0 14 2 1 0 15 3 1 0 16 3 1 0 17 5 1 0 18 5 1 0 19 6 1 0 20 6 1 0 21 8 1 0 22 8 1 0 23 9 1 0 24 9 1 0 25 11 1 0 26 11 1 0 27 11 1 0 M END > (2542) TOE_5JEI_A_306 > (2542) -362441.77654180216 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.0623 2.0564 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 1.4205 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 1.9238 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.8202 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.0966 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 1.3651 -0.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.6805 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 0.2771 -0.8662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 0.8380 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.0039 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.1254 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 0.2416 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 1.2227 1.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -0.2243 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 0.4003 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.6693 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.9489 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -2.0363 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -2.8441 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 -4.1735 0.4166 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -2.3184 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.4432 -2.2999 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 1.9049 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 3.0135 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 1.6054 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.5723 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 2.9000 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 2.5040 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -0.8259 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -0.0256 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 0.2472 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -0.0224 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -2.4735 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -2.9516 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 3 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 9 1 0 10 8 2 0 11 4 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 14 1 0 15 13 2 0 16 5 2 0 17 5 1 0 18 16 1 0 19 18 2 0 20 19 1 0 21 19 1 0 21 17 2 0 22 17 1 0 23 1 1 0 24 3 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 7 1 0 29 10 1 0 30 12 1 0 31 15 1 0 32 16 1 0 33 18 1 0 34 21 1 0 M END > (2543) TPF_2IJ7_B_2470 > (2543) -694505.1848639294 $$$$ RDKit 3D 33 36 0 0 0 0 0 0 0 0999 V2000 -5.5288 0.6032 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.9832 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 2.2183 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 1.3412 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -0.3794 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 -0.7249 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 0.6764 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.1678 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -0.1436 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 0.4421 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 0.3016 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.3665 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -1.0141 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -2.5762 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 2.7729 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -2.1501 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 -0.8112 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -3.0966 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -1.1993 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -3.1716 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 2.8523 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 0.9991 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 2.8181 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.2369 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 2.4102 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 -1.4065 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7984 -1.6010 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 0.4088 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 3.2702 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 3.3342 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 -1.6703 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -4.0729 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 2.4451 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 1 1 0 6 1 2 0 7 5 2 0 7 2 1 0 8 3 1 0 9 8 2 0 9 5 1 0 10 7 1 0 10 4 2 0 12 11 2 0 12 8 1 0 13 11 1 0 15 12 1 0 16 13 2 0 17 10 1 0 17 6 1 0 18 16 1 0 18 14 1 0 19 14 1 0 19 13 1 0 19 9 1 0 20 14 2 0 21 15 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 5 1 0 27 6 1 0 28 11 1 0 29 15 1 0 30 15 1 0 31 17 1 0 32 18 1 0 33 21 1 0 M END > (2544) TQ1_2YER_A_1270 > (2544) -595478.605817246 $$$$ RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 2.6224 0.0041 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -0.8032 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -1.6227 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -1.6634 1.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -0.8925 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.0410 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 0.8339 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 2.1129 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 2.6451 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 0.2307 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -1.1479 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 -1.7609 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -0.9987 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -1.6293 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.3688 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 0.9978 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 2.3260 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 0.6547 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -0.7964 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.2774 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -0.9489 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 3.6001 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -1.7462 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -2.8222 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -0.9920 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.9816 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 2.6275 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 7 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 2 0 16 10 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 5 1 0 22 9 1 0 23 11 1 0 24 12 1 0 25 14 1 0 26 15 1 0 27 17 1 0 M END > (2545) TQL_5FNF_A_1226 > (2545) -501359.84387446183 $$$$ RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 2.1475 3.0929 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 1.4923 -0.1275 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 0.4522 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 0.9058 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -0.1809 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -1.3302 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -2.5833 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -0.9691 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -1.8312 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 -2.5749 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -0.0005 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -0.9270 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 -0.7113 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 0.4227 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 1.3578 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 1.1512 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 3.2466 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 3.8484 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 3.0904 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -3.3022 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -2.6587 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -1.7883 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 -1.4311 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 0.5833 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 2.2507 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 1.8694 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 2 0 8 3 1 0 9 8 1 0 10 9 3 0 11 5 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 7 1 0 21 7 1 0 22 12 1 0 23 13 1 0 24 14 1 0 25 15 1 0 26 16 1 0 M END > (2546) TR4_3NBW_B_301 > (2546) -654418.6183020157 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -3.7248 0.7721 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 0.6939 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9489 -0.7459 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -0.8501 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 1.3746 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 1.3789 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 2.3099 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 0.3626 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 1.9421 -0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.7529 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -0.8312 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.0240 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 -1.5985 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -1.2013 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -1.6698 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -2.1280 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 0.3994 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 0.1933 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 1.2173 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.8403 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 2.3928 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 3.2226 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 2.4637 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 -1.1519 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 0.2852 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -2.5284 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -1.8314 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -2.9150 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -2.1702 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -2.2336 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 7 1 0 10 9 1 0 10 8 2 0 11 8 1 0 12 10 1 0 13 11 2 0 14 13 1 0 14 12 2 0 15 3 2 0 16 4 1 0 17 1 1 0 18 1 1 0 2 19 1 6 20 5 1 0 21 5 1 0 22 7 1 0 23 9 1 0 24 11 1 0 25 12 1 0 26 13 1 0 27 14 1 0 28 16 1 0 29 16 1 0 30 16 1 0 M END > (2547) TR7_4B2L_A_1351 > (2547) -455682.15400166553 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.4810 1.2929 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 1.4274 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 0.3664 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 -0.8253 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -0.9721 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.0856 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -0.0225 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 1.0832 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 0.6050 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 1.3747 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -0.7399 -0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -1.0999 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -2.3843 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 2.1065 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 2.3642 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 0.4719 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.6477 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -1.8869 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 0.8723 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 2.2727 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 -2.9917 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -2.4781 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 1 1 0 15 2 1 0 16 3 1 0 17 4 1 0 18 5 1 0 19 10 1 0 20 10 1 0 21 13 1 0 22 13 1 0 M END > (2548) TT4_4XNE_A_401 > (2548) -366748.5071414601 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 2.0253 0.2899 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -0.0431 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -1.3843 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.6800 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 1.5728 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 0.8989 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -0.0890 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -1.3594 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -0.8534 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -3.1544 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -3.0796 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 -2.3892 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -2.0687 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.7356 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 2.1385 -0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 3.5311 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 3.8054 -0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 2.6743 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 1.4178 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.6115 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 0.0613 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -1.0029 2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -0.7264 0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 -3.0659 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -3.6968 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 0.8763 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 4.3076 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -1.6249 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 2.2379 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 1.0207 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -2.0315 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3028 -1.2406 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2063 -1.5411 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 0.1161 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -4.1157 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -3.8941 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -2.1382 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -3.1553 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -0.4752 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 4.7096 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 0.5150 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.3450 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -3.0825 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -2.1482 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -3.9089 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -3.7587 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 1.7659 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 6 5 2 0 11 10 1 0 12 3 2 0 13 12 1 0 13 10 1 0 14 13 2 0 14 1 1 0 15 4 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 4 2 0 19 15 1 0 19 5 1 0 20 19 2 0 20 7 1 0 21 7 2 0 21 6 1 0 22 8 2 0 22 7 1 0 23 9 1 0 23 21 1 0 23 8 1 0 24 10 1 0 25 12 1 0 26 2 1 0 27 16 2 0 28 3 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 11 1 0 37 11 1 0 38 11 1 0 39 14 1 0 40 17 1 0 41 20 1 0 42 22 1 0 43 24 1 0 44 24 1 0 45 24 1 0 46 25 1 0 47 26 1 0 M END > (2549) TUH_3TUH_B_2 > (2549) -765389.7525720508 $$$$ RDKit 3D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.5792 -4.1362 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 -2.8373 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -1.9658 0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -0.8447 0.7025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.0913 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -2.3419 -0.5607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 0.3719 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 1.3562 1.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 1.1981 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 2.2888 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 2.1587 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 0.9457 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -0.1403 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 -0.0270 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 0.5355 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 0.7480 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 2.0072 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 2.2447 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 1.1709 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -0.1012 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -0.3400 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 1.1203 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.2222 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 -0.9820 -0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -4.6311 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -4.3635 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 3.2178 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 3.0017 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 0.8664 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 -1.0883 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.3683 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 1.4001 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 2.8235 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 3.2240 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -1.3264 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -0.2718 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 -0.6301 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 2 1 0 7 4 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 5 1 0 15 7 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 19 1 0 23 22 1 0 24 23 1 0 24 20 1 0 25 1 1 0 26 1 1 0 27 10 1 0 28 11 1 0 29 12 1 0 30 13 1 0 31 15 1 0 32 15 1 0 33 17 1 0 34 18 1 0 35 21 1 0 36 23 1 0 37 23 1 0 M END > (2550) TV2_4CWP_A_1224 > (2550) -678091.6886217901 $$$$ RDKit 3D 56 59 0 0 0 0 0 0 0 0999 V2000 4.0650 -2.8195 -1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -1.6958 -0.5774 S 0 0 0 0 0 6 0 0 0 0 0 0 2.4076 -1.5761 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 -1.7345 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -0.5022 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -0.1587 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 0.7441 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 0.7757 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 0.9810 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 2.2210 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 3.2384 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 2.2270 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 3.3147 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 0.7467 0.4428 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 1.6123 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 2.9801 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 3.9169 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 5.1223 -0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 3.3123 -0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 4.1675 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 1.9767 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 1.0683 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -0.3659 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -0.8047 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -2.1609 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -1.3134 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -2.6679 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -3.6490 -0.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -3.2841 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -3.1037 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -4.4522 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -4.9501 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -1.7909 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.6553 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 -0.3560 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -0.6680 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 0.3066 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -0.4597 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 1.7608 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0751 0.4195 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 1.6481 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.1547 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 4.3190 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 5.1898 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 3.8894 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 4.0976 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 1.6535 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -0.0920 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -2.4693 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.9805 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -2.7385 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -2.6850 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -4.2214 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -6.0344 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -4.6222 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 -4.6526 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 2 1 0 7 6 1 0 8 7 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 15 1 0 16 13 1 0 17 16 2 0 18 17 1 0 19 17 1 0 20 19 1 0 21 19 1 0 22 21 2 0 22 15 1 0 23 22 1 0 24 23 2 0 25 24 1 0 26 23 1 0 27 26 2 0 28 27 1 0 29 28 1 0 30 27 1 0 30 25 2 0 31 30 1 0 32 31 1 0 33 4 1 0 34 4 1 0 35 5 1 0 36 5 1 0 37 6 1 0 38 6 1 0 39 7 1 0 40 7 1 0 41 8 1 0 42 9 1 0 43 13 1 0 44 20 1 0 45 20 1 0 46 20 1 0 47 21 1 0 48 24 1 0 49 25 1 0 50 26 1 0 51 29 1 0 52 29 1 0 53 29 1 0 54 32 1 0 55 32 1 0 56 32 1 0 M CHG 2 14 1 18 -1 M END > (2551) TVU_4UIX_A_1171 > (2551) -1387515.0604316373 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.6200 -1.0001 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.8777 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -0.4958 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.1301 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 1.6719 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 1.3612 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 0.5325 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -0.8859 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 3.1401 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -1.6330 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -0.5936 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 -0.6019 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 1.1712 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -1.2973 0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -1.6920 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -2.0491 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 2.4110 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 0.8833 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.3246 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 3.5435 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 3.6496 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -1.4161 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -2.6325 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -1.6257 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.0984 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.5925 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -0.8194 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 0.3936 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -2.2835 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 1 1 0 5 2 2 0 6 2 1 0 7 6 2 0 8 7 1 0 9 5 1 0 11 4 1 0 12 11 1 0 12 10 1 0 13 5 1 0 13 4 2 0 14 8 1 0 14 3 1 0 15 8 2 0 16 1 1 0 17 6 1 0 18 7 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 11 1 0 27 12 1 0 28 12 1 0 29 14 1 0 M END > (2552) TXW_4UNP_A_1211 > (2552) -408461.51725339657 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.1939 -0.3666 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -1.4293 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 -1.2013 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.1022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 1.1624 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 0.9353 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -0.6678 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -0.5678 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.2890 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 1.3866 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -2.4458 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -2.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 2.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 1.7630 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -1.6574 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -1.1964 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.1949 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 0.1505 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 1.2334 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 4 1 0 11 8 2 0 12 2 1 0 13 3 1 0 14 5 1 0 15 6 1 0 16 7 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (2553) TYL_4A9J_A_1188 > (2553) -323698.34092955414 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.1939 -0.3666 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 0.9353 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 0.1022 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.4293 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -0.6678 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -0.5678 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 0.2890 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3866 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 1.7630 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 2.1792 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -2.0199 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -2.4458 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -1.6574 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -1.1939 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -1.1974 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.1505 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.2334 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 4 1 0 11 8 2 0 12 2 1 0 13 3 1 0 14 5 1 0 15 6 1 0 16 7 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (2554) TYL_4A9K_A_2200 > (2554) -323698.96791517915 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.1939 0.3666 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -0.9354 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -1.1625 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.1022 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 1.2014 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 1.4292 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 0.6677 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -0.1795 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 0.5679 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -0.2889 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -1.3866 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -1.7631 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -2.1792 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 2.0199 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 2.4457 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 1.6574 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -0.1503 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 1.1958 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 1.1958 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 -1.2332 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 4 1 0 11 8 2 0 12 2 1 0 13 3 1 0 14 5 1 0 15 6 1 0 16 7 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (2555) TYL_4CUT_A_2971 > (2555) -323698.71621247416 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.1939 -0.3667 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.4293 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.2013 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 0.1022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 1.1624 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 0.9353 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -0.6678 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 0.1795 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -0.5678 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 0.2890 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.3866 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -2.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -2.0198 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 2.1792 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 1.7630 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -1.6575 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -1.1930 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -1.1983 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.1505 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.2334 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 4 1 0 11 8 2 0 12 2 1 0 13 3 1 0 14 5 1 0 15 6 1 0 16 7 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (2556) TYL_4YJI_A_502 > (2556) -323698.6803591524 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.4571 -0.6645 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 0.6993 0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7403 1.3796 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 2.5065 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 1.4598 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 0.8367 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -0.0181 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -0.6304 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.4626 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 1.0664 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -0.3961 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 -0.9740 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.5856 0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -0.7853 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5022 -1.4745 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -2.6150 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.4323 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -0.4957 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 0.8745 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -1.0274 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 0.7026 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 2.4946 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 1.4576 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -0.1991 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -1.2916 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 0.6414 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 1.7350 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 -1.5387 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -0.8078 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.4804 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -2.4411 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 -0.5496 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -0.7363 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 1.6145 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 1.2782 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 10 9 2 0 10 6 1 0 11 9 1 0 11 8 2 0 12 11 1 0 13 3 1 0 14 13 1 0 15 14 1 0 15 1 1 0 16 15 2 0 17 14 1 0 18 17 1 0 19 18 1 0 19 13 1 0 20 1 1 0 2 21 1 1 22 5 1 0 23 5 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 12 1 0 14 29 1 1 30 17 1 0 31 17 1 0 32 18 1 0 33 18 1 0 34 19 1 0 35 19 1 0 M END > (2557) TYP_1W1Y_A_1507 > (2557) -551552.8515103919 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -0.9443 0.5356 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 3.6638 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 2.3169 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -2.2590 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.7023 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -2.4127 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 1.0048 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -3.6979 0.5606 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -1.6533 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -0.3389 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -1.8891 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -0.5754 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 0.2060 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 1.6004 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 2.5404 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 3.5711 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 2.2475 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 1.7993 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 0.1490 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.0182 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -3.1761 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -2.9633 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 0.3670 0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -0.8659 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.1754 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 4.6246 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 2.9730 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -1.9773 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 3.6981 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -2.0912 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 0.2837 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.5060 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.1449 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -3.4171 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 -2.6836 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -4.0939 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -3.8575 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -2.3119 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -3.2522 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 2 0 7 3 1 0 8 6 1 0 9 6 2 0 10 9 1 0 11 6 1 0 12 11 2 0 13 12 1 0 13 10 2 0 14 13 1 0 15 14 1 0 15 2 2 0 16 2 1 0 17 16 1 0 17 14 2 0 18 17 1 0 18 5 1 0 18 1 2 0 19 7 1 0 19 1 1 0 20 19 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 7 2 0 24 23 1 0 24 20 2 0 25 1 1 0 26 2 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 21 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 39 22 1 0 M END > (2558) TZY_1ZZL_A_999 > (2558) -683829.7038889325 $$$$ RDKit 3D 32 32 0 0 0 0 0 0 0 0999 V2000 -3.6648 0.9205 -1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 0.4549 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 0.7555 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.4145 0.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9842 0.2215 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -0.4136 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 0.1618 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 -1.1058 -0.2725 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.3250 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -1.9049 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -2.6276 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 1.6090 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 1.7195 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.2744 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 2.3326 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.6370 -1.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 1.5045 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -1.4057 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 0.0046 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 1.3043 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 2.7637 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 1.1999 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 1.2775 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 3.3229 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 2.2151 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 1.7845 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 3.3364 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 1.7999 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 2.4219 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -0.7129 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -1.5141 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 0.1526 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 10 6 1 0 11 10 1 0 12 7 1 0 13 12 1 0 14 12 1 0 15 12 1 0 16 4 1 0 17 1 1 0 4 18 1 1 19 5 1 0 20 5 1 0 21 13 1 0 22 13 1 0 23 13 1 0 24 14 1 0 25 14 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 15 1 0 30 16 1 0 31 16 1 0 32 16 1 0 M CHG 2 11 -1 16 1 M END > (2559) U1K_2AIX_A_261 > (2559) -705697.8852480053 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -4.6823 -0.9518 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -2.0041 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -1.7327 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -0.4834 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 0.2853 0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -1.8138 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 -2.1244 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -1.0277 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 -0.5818 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 0.5550 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 0.2406 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 1.3083 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 1.5183 0.8677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0277 0.3482 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 1.8335 -0.6349 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2681 2.8988 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 0.4771 -1.2273 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1962 -0.2267 -1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -0.3022 -0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8833 -1.0551 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 0.5891 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.7247 0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -2.9982 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 -2.5062 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 1.0709 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -3.0695 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.2527 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -0.9588 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -1.2684 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -0.6488 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -0.4009 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 1.4832 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 0.6767 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 2.2501 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 1.0915 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 2.3327 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 2.1077 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 2.7299 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.6104 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -0.1837 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.3207 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 1 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 1 0 11 10 1 0 11 8 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 17 1 0 19 14 1 0 19 4 1 0 20 1 2 0 21 5 1 0 21 4 1 0 22 21 2 0 23 2 1 0 24 3 1 0 25 5 1 0 26 7 1 0 27 7 1 0 28 8 1 0 29 8 1 0 30 9 1 0 31 9 1 0 32 10 1 0 33 10 1 0 34 12 1 0 35 12 1 0 13 36 1 1 15 37 1 6 38 16 1 0 17 39 1 6 40 18 1 0 19 41 1 1 M END > (2560) U2S_3D6P_A_125 > (2560) -704813.7480918425 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 5.0657 1.5799 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -0.8364 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 1.4875 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 0.5631 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 0.7661 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 0.1763 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 0.1417 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -1.0336 -0.0251 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -0.2649 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 1.0194 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 0.4069 -1.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 0.9185 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -0.1033 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.0708 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -1.4269 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -1.7334 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.7100 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 0.6233 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 0.2851 0.0814 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.4590 2.5518 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 1.8475 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 0.6243 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -0.8985 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4601 0.3619 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 0.3270 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -0.9337 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9799 0.5650 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 -0.2594 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 1.3448 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 1.9371 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 -2.0627 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -2.1953 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -2.7645 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 1.4012 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 1 0 8 4 1 0 9 8 1 0 10 9 2 0 10 3 1 0 13 12 2 0 14 9 1 0 15 13 1 0 16 15 2 0 17 16 1 0 17 14 1 0 18 17 2 0 18 12 1 0 19 13 1 0 19 11 1 0 19 1 2 0 19 2 2 0 20 3 1 0 21 5 1 0 22 6 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 7 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 14 1 0 32 15 1 0 33 16 1 0 34 18 1 0 M END > (2561) U32_2BTS_A_1299 > (2561) -990248.2186645485 $$$$ RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 -1.6651 0.8952 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 2.1100 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 2.6056 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 1.8701 0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 0.2074 -0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -0.3789 -3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.2954 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 0.6419 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -0.1805 0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 3.8373 0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 2.7091 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 3.0261 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 3.1103 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 1.6947 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.6896 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 1.3615 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 0.0314 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 -0.1701 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -1.4835 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -0.9796 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -0.6472 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -1.5972 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -1.4054 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -1.9308 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -2.6396 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -2.5899 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.3398 -1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -2.5379 0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 -2.9822 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -2.4805 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -0.8028 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -1.2580 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 0.3103 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -0.6934 -3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -0.4516 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 1.0769 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -1.2129 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 0.1648 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 4.1416 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 4.3843 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.6656 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 3.6359 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 0.9317 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 2.1072 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 -1.9384 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 -2.1162 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 -1.3979 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -2.0178 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -0.7840 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -1.7222 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -3.5704 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -2.6793 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 1 1 0 7 6 1 0 7 1 1 0 8 5 1 0 8 4 2 0 9 8 1 0 10 3 2 0 11 2 1 0 12 11 3 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 2 0 21 15 1 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 26 1 0 29 25 1 0 30 29 2 0 30 22 1 0 31 5 1 0 32 6 1 0 33 6 1 0 34 6 1 0 35 7 1 0 36 7 1 0 37 9 1 0 38 9 1 0 39 10 1 0 40 10 1 0 41 13 1 0 42 13 1 0 43 15 1 0 44 16 1 0 45 19 1 0 46 19 1 0 47 19 1 0 48 20 1 0 49 23 1 0 50 24 1 0 51 29 1 0 52 30 1 0 M CHG 2 10 1 28 -1 M END > (2562) U75_5HF2_X_202 > (2562) -837873.4035817327 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2665 3.0761 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 1.8778 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 1.3635 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 0.7936 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 0.7800 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 -0.4732 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.3215 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -2.7564 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -0.5210 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -0.9333 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 0.0463 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.2216 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -1.5606 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 2.0775 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 -0.8344 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -3.1419 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -3.1326 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -3.0924 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 0.5385 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -1.6905 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -1.7731 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.2488 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 1 0 9 4 2 0 10 9 1 0 11 10 2 0 11 3 1 0 12 11 1 0 13 12 1 0 14 3 1 0 15 6 1 0 16 8 1 0 17 8 1 0 18 8 1 0 19 12 1 0 20 13 1 0 21 13 1 0 22 13 1 0 M END > (2563) UAN_5FSL_A_1157 > (2563) -390067.5731295022 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.9028 0.9136 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 1.2788 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 0.8968 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.8990 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 1.5681 0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 0.3235 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -0.7944 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -0.4236 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -1.5633 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -1.7632 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -1.9629 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.0885 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -0.0550 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.8247 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 2.3649 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 2.9418 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 2.3153 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -1.3711 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -2.4690 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -2.0699 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.6029 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -0.9820 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 0.4316 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 7 1 0 12 6 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 4 1 0 17 5 1 0 18 9 1 0 19 9 1 0 20 10 1 0 21 12 1 0 22 12 1 0 23 12 1 0 M CHG 2 5 1 11 -1 M END > (2564) UEG_5EB3_A_202 > (2564) -371656.9222142341 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 -1.5226 2.3145 2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 1.7696 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 1.7525 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 2.2569 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 2.8028 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 3.9314 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 1.6826 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 3.3409 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 1.0061 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -0.4661 1.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6269 -1.0209 0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.9649 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -1.3248 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -1.3914 -0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -1.5710 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -1.7672 -2.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.4448 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -1.6852 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.3790 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -1.4231 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -1.8425 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -1.7156 -0.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -1.0851 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -0.9852 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 1.1916 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 1.4570 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 3.0429 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 3.5734 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 4.7395 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 4.3291 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 1.3335 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 2.0426 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 0.8362 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 4.1246 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 2.5448 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 3.7541 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 1.0498 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 1.4572 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -0.5146 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.6337 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -0.8849 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -2.3297 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -1.5594 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -2.0437 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.2228 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -0.8268 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -0.6116 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 5 1 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 17 11 1 0 18 17 2 0 19 18 1 0 19 12 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 1 0 24 23 2 0 24 20 1 0 25 3 1 0 26 4 1 0 27 4 1 0 28 6 1 0 29 6 1 0 30 6 1 0 31 7 1 0 32 7 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 8 1 0 37 9 1 0 38 9 1 0 10 39 1 1 40 12 1 0 41 13 1 0 42 13 1 0 43 14 1 0 44 18 1 0 45 21 1 0 46 23 1 0 47 24 1 0 M END > (2565) UGX_4BZN_A_1306 > (2565) -886970.0716122967 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 -4.1061 -1.1243 -0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -0.9035 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -1.2799 -1.2832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -0.9539 -1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 0.1730 0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9791 0.4273 0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -0.5158 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -1.4529 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -0.2011 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 1.0939 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 1.3128 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 0.2400 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -1.0557 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -1.2686 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 0.4686 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 0.6641 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 1.3859 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2566 2.0095 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 1.0569 0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -0.4426 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 1.1289 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 1.9439 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 2.3152 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.8830 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -2.2627 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5732 0.8326 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 2.1257 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 1.3127 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 2.8967 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 2.2974 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 0.3045 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 16 15 3 0 17 5 1 0 18 17 1 0 19 17 1 0 5 20 1 1 21 6 1 0 22 10 1 0 23 11 1 0 24 13 1 0 25 14 1 0 26 16 1 0 17 27 1 1 28 18 1 0 29 18 1 0 30 18 1 0 31 19 1 0 M END > (2566) UKW_3P3G_A_801 > (2566) -573217.9371321804 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.7928 1.6188 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 0.5869 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -0.6948 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -1.4473 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9907 -0.0103 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -1.4580 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 0.3592 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 1.7510 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 2.7267 -0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 0.4547 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -0.6975 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -1.8369 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -1.7496 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 0.7876 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -1.6558 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -1.0037 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.9926 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -0.0935 0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.1590 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 0.1372 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 0.3490 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.1692 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -1.7255 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 1.0632 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 2.6318 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 3.6082 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -2.7338 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -0.9768 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -1.4645 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.2188 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 6 5 1 0 6 4 1 0 7 2 1 0 8 2 1 0 8 1 2 0 9 1 1 0 10 1 1 0 11 10 2 0 11 3 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 5 1 0 15 3 1 0 16 15 2 0 16 7 1 0 17 14 2 0 18 14 1 0 18 4 1 0 4 19 1 1 20 5 1 0 21 5 1 0 22 6 1 0 23 6 1 0 24 7 1 0 25 9 1 0 26 9 1 0 27 13 1 0 28 13 1 0 29 16 1 0 30 18 1 0 M END > (2567) UN4_1H0V_A_1299 > (2567) -544621.5312986261 $$$$ RDKit 3D 46 49 0 0 0 0 0 0 0 0999 V2000 -0.7337 -1.9522 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -0.1719 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -0.6252 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -1.0643 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -2.8162 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -2.3885 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -0.4290 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 1.0674 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 0.8619 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 1.9407 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 3.0135 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 1.5867 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -2.4149 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -1.8719 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.4770 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.2252 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -3.7675 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -4.1566 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -0.9090 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 0.4839 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6605 1.3293 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 2.8073 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 3.2770 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6272 2.4505 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 0.9734 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 4.7240 -0.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 0.0314 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -3.8375 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -3.0586 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.9941 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -3.5615 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -4.5578 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -1.1295 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 0.5698 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 1.2022 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 0.9888 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 3.3954 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 2.9231 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 3.2315 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.7808 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 2.5672 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 0.3809 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 0.8125 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 5.0671 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 4.7980 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 5.3157 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 3 1 1 0 4 2 1 0 5 1 2 0 6 5 1 0 6 4 2 0 7 4 1 0 8 2 1 0 9 8 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 1 1 0 15 14 2 0 15 13 1 0 16 14 1 0 17 13 2 0 18 17 1 0 18 16 2 0 19 14 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 25 20 1 0 26 23 1 0 27 3 1 0 28 5 1 0 29 6 1 0 30 8 1 0 31 16 1 0 32 17 1 0 33 19 1 0 20 34 1 1 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 23 39 1 6 40 24 1 0 41 24 1 0 42 25 1 0 43 25 1 0 44 26 1 0 45 26 1 0 46 26 1 0 M CHG 2 12 -1 26 1 M END > (2568) UNQ_3R04_A_555 > (2568) -741391.7720403624 $$$$ RDKit 3D 36 36 0 0 0 0 0 0 0 0999 V2000 0.1747 -1.2052 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -2.3499 0.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -0.8795 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -1.8150 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -3.1958 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 0.4218 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 0.5727 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 1.8473 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 1.5464 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 2.7147 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 1.2067 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 2.3704 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -0.0674 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 -0.4324 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 0.0968 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 -0.1313 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -0.9525 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 0.4416 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -3.5084 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -3.6826 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -3.4804 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 2.4306 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 1.6442 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 2.4183 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 3.2921 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 2.4064 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 2.2825 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -0.0398 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -1.5237 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 0.6967 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -1.7402 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -1.4060 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.3238 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 1.0282 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 -0.3597 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1378 1.0776 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 6 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 11 2 0 13 1 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 16 1 0 19 5 1 0 20 5 1 0 21 5 1 0 22 8 1 0 23 8 1 0 24 8 1 0 25 12 1 0 26 12 1 0 27 12 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 17 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 18 1 0 M END > (2569) UQ1_2I5N_L_502 > (2569) -530695.8468122631 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -4.6157 -1.4603 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -1.8303 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -0.6283 0.4331 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0514 -1.0170 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 0.1530 0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0980 -0.1368 0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -1.3868 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.9674 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 2.0820 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.6733 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.5928 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.8935 -0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.6570 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 1.0862 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1510 2.3745 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 0.4118 -0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3953 1.2981 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -0.6385 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -2.2748 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -2.5830 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -0.1329 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.6842 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -2.1430 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 1.5089 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 -0.1022 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -2.6522 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 1.1051 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 2.6992 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.1138 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 2.1140 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 2 0 10 8 1 0 11 10 2 0 12 11 1 0 13 11 1 0 13 7 2 0 14 5 1 0 15 14 1 0 16 14 1 0 16 3 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 2 1 0 3 21 1 1 5 22 1 1 23 7 1 0 24 10 1 0 25 12 1 0 26 13 1 0 14 27 1 6 28 15 1 0 16 29 1 6 30 17 1 0 M END > (2570) URD_1ZAB_A_1001 > (2570) -561991.4939754908 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.7080 -0.1443 0.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -1.2070 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -0.9302 -0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 0.2908 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 1.3268 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 1.0710 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -2.3101 -0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 0.3852 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -0.4019 0.8152 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4575 -0.8711 -0.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7458 -0.0287 -0.4437 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3258 1.2003 0.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7713 -2.2285 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 -0.6948 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.7321 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 2.3414 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 1.8519 -1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -1.7036 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 2.2942 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 1.8061 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -1.1924 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -0.6001 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.2558 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 1.5674 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -2.7119 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -1.6440 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 2.7503 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 3.1289 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 2.5728 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 1 10 22 1 6 11 23 1 6 12 24 1 1 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2571) URI_3IVD_B_603 > (2571) -572084.8805026131 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.7076 0.1449 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 1.2075 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 0.9307 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -0.2904 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -1.3259 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -1.0701 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 2.3106 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -0.3849 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.4020 -0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4574 0.8712 0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7449 0.0275 0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3249 -1.2011 -0.3728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7724 2.2284 0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 0.6925 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -0.7323 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.3417 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -1.8514 1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 1.7040 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 -2.2931 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -1.8049 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 1.1923 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 0.6013 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.2573 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -1.5689 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 2.7125 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 1.6420 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -2.7510 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -3.1292 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -2.5721 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 6 10 22 1 1 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2572) URI_4EG2_F_302 > (2572) -572088.7430175447 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.7072 0.1454 -0.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 1.2080 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 0.9312 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -0.2896 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 -1.3249 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -1.0693 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.3110 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 -0.3846 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.4021 -0.8168 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4575 0.8716 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7440 0.0262 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3238 -1.2021 -0.3718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7742 2.2284 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.6896 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.7325 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -2.3421 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -1.8507 1.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 1.7044 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -2.2918 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -1.8038 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 1.1921 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 0.6037 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -0.2589 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.5706 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 2.7134 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 1.6394 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -2.7517 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -3.1295 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -2.5711 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 6 10 22 1 1 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2573) URI_4PD6_A_501 > (2573) -572087.20314649 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.7075 0.1450 -0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 1.2076 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 0.9308 0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 -0.2900 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -1.3255 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -1.0699 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 2.3106 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -0.3846 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 0.4019 -0.8163 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4576 0.8713 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7447 0.0271 0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3245 -1.2016 -0.3724 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7731 2.2283 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 0.6915 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 -0.7326 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -2.3417 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.8507 1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 1.7040 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 -2.2926 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -1.8047 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 1.1919 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.6021 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -0.2577 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -1.5700 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 2.7127 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 1.6411 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -2.7511 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -3.1292 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -2.5709 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 6 10 22 1 1 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2574) URI_4R07_A_901 > (2574) -572088.3487353133 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.7080 0.1444 0.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.2071 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 0.9303 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -0.2908 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -1.3265 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -1.0708 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 2.3102 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -0.3853 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 0.4019 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4573 0.8712 -0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7454 0.0285 -0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3257 -1.2003 0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7713 2.2286 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 0.6945 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.7322 1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -2.3415 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -1.8520 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 1.7036 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 -2.2939 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -1.8058 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 1.1923 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 0.6006 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -0.2563 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.5674 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 2.7121 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 1.6438 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 -2.7505 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -3.1290 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -2.5728 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 1 10 22 1 6 11 23 1 6 12 24 1 1 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2575) URI_4R2W_F_301 > (2575) -572080.8128220744 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.7081 0.1441 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 1.2068 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 0.9301 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.2907 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -1.3265 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -1.0709 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 2.3098 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.3849 0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.4016 -0.8152 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4577 0.8712 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7460 0.0290 0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3259 -1.2004 -0.3734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7714 2.2287 0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 0.6948 -0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.7328 -1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -2.3412 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -1.8516 1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 1.7035 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -2.2938 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -1.8061 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 1.1917 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.6005 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -0.2550 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -1.5677 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 2.7120 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 1.6440 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -2.7495 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -3.1292 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -2.5724 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 6 10 22 1 1 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2576) URI_5ILW_A_802 > (2576) -572081.2826300997 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.7072 -0.1453 -0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -1.2078 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -0.9310 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 0.2898 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 1.3251 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 1.0695 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -2.3108 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 0.3844 0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -0.4020 -0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4576 -0.8713 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7444 -0.0265 0.4459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3240 1.2021 -0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7737 -2.2282 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -0.6903 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 0.7326 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.3418 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 1.8501 1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -1.7041 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.2921 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 1.8042 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.1920 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.6025 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 0.2582 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 1.5710 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -2.7129 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -1.6400 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 2.7519 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 3.1290 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 2.5703 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 6 10 22 1 1 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2577) URI_5OO8_A_202 > (2577) -572084.500109373 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 0.7074 -0.1452 -0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -1.2078 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -0.9309 0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 0.2899 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 1.3254 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 1.0697 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 -2.3108 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 0.3847 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -0.4021 -0.8166 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4574 -0.8713 0.4639 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7443 -0.0267 0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3244 1.2017 -0.3723 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7733 -2.2283 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -0.6911 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 0.7324 -1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 2.3419 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 1.8509 1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -1.7042 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 2.2925 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 1.8045 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -1.1922 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -0.6024 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 0.2584 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 1.5699 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -2.7128 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -1.6406 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 2.7518 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 3.1290 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 2.5713 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 2 0 8 4 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 10 1 0 14 11 1 0 15 12 1 0 15 9 1 0 16 12 1 0 17 16 1 0 18 3 1 0 19 5 1 0 20 6 1 0 9 21 1 6 10 22 1 1 11 23 1 1 12 24 1 6 25 13 1 0 26 14 1 0 27 16 1 0 28 16 1 0 29 17 1 0 M END > (2578) URI_5OO9_A_201 > (2578) -572085.6637451439 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 0.6761 0.5877 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -1.4387 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -1.2085 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 -0.9768 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 0.2895 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 1.3194 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 1.0777 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 -0.1903 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.1931 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 0.3962 0.1795 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.5431 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 -1.9129 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -1.6654 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -2.1929 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -1.7657 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 2.3083 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 1.8827 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -0.3790 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 5 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 2 1 0 9 1 1 0 10 9 2 0 11 1 1 0 12 2 1 0 13 2 1 0 14 3 1 0 15 4 1 0 16 6 1 0 17 7 1 0 18 8 1 0 M END > (2579) URS_5M8S_D_518 > (2579) -489209.36795540416 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 2.2694 -1.1114 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -1.1920 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 0.1055 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 1.2257 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 1.0556 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -0.1537 1.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 0.5148 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -0.7398 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -1.5410 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -1.0757 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 0.1808 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -2.4080 1.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 2.1758 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.9885 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.3161 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 0.0953 -1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -1.9389 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 2.1947 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 1.1341 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -1.0959 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 -2.5229 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -1.6937 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 0.5361 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -2.4505 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -3.2403 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 3.1136 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 1.9324 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 2.6713 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 3.0541 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 2 2 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 2 1 0 13 5 1 0 14 11 2 0 14 7 1 0 15 14 1 0 15 13 1 0 16 3 2 0 17 1 1 0 18 4 1 0 19 7 1 0 20 8 1 0 21 9 1 0 22 10 1 0 23 11 1 0 24 12 1 0 25 12 1 0 26 13 1 0 27 13 1 0 28 15 1 0 29 15 1 0 M END > (2580) V15_2V00_A_1336 > (2580) -442467.94118499424 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.4287 -0.4087 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.6290 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -2.0257 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 1.0401 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -1.7329 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.0768 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 2.6280 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -1.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 1.6409 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -3.0433 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -2.5320 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 -0.9639 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 2.8925 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 2.8928 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 3.1703 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 5 2 0 7 1 1 0 8 6 2 0 8 1 1 0 10 9 1 0 10 3 1 0 11 4 1 0 12 2 1 0 13 5 1 0 14 7 1 0 15 8 1 0 16 9 1 0 17 9 1 0 18 9 1 0 19 11 1 0 M END > (2581) V55_4RGS_A_201 > (2581) -336150.5045134768 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.4287 -0.4087 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.6290 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 0.3435 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -2.0257 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 1.0400 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.0768 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 2.6280 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 1.2627 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -1.2939 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 1.6409 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -3.0433 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 -0.9639 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 2.8929 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 2.8924 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 3.1703 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.4626 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 5 2 0 7 1 1 0 8 6 2 0 8 1 1 0 10 9 1 0 10 3 1 0 11 4 1 0 12 2 1 0 13 5 1 0 14 7 1 0 15 8 1 0 16 9 1 0 17 9 1 0 18 9 1 0 19 11 1 0 M END > (2582) V55_5OMR_A_502 > (2582) -336152.0436185892 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.4287 0.4087 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -0.6290 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -0.3435 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 1.0019 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 2.0257 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -1.0401 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.7329 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 0.0767 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.6280 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -1.2627 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 1.2939 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -1.6409 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 3.0433 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 2.5320 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 0.9639 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -2.8930 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -3.1703 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -2.8922 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.4626 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 7 5 2 0 7 1 1 0 8 6 2 0 8 1 1 0 10 9 1 0 10 3 1 0 11 4 1 0 12 2 1 0 13 5 1 0 14 7 1 0 15 8 1 0 16 9 1 0 17 9 1 0 18 9 1 0 19 11 1 0 M END > (2583) V55_6HOU_A_403 > (2583) -336147.4032410928 $$$$ RDKit 3D 50 51 0 0 0 0 0 0 0 0999 V2000 -4.9804 2.0185 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 1.3420 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 0.5574 0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1715 0.1358 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -0.6827 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3456 -0.3051 -1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 -1.4580 -0.8143 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7807 -2.5816 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -1.9001 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2786 -2.5732 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -0.6951 1.1904 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0362 0.0296 0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 0.8289 1.1862 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4925 1.9733 0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3873 2.6925 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 -0.0225 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -0.5574 0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1763 -1.3867 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 -2.0196 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.6034 -0.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2249 0.1699 -1.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 1.4334 -0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7815 2.5380 -1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 1.3924 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 0.6501 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 2.1093 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -0.4524 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -1.3489 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -1.0868 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -1.0733 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -0.8107 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -3.2118 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -2.6240 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -1.8648 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.6598 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.2850 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 2.6357 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -0.8616 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 0.5874 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 3.2839 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.7856 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -1.2027 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 -2.1291 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -0.7372 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 1.2557 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -2.6851 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -0.5153 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 2.2127 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.2194 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 1.0295 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 13 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 17 1 0 21 20 1 0 22 20 1 0 22 14 1 0 23 22 1 0 24 1 1 0 25 2 1 0 26 2 1 0 27 4 1 0 5 28 1 1 11 29 1 1 30 6 1 0 7 31 1 6 32 8 1 0 9 33 1 1 34 10 1 0 35 12 1 0 13 36 1 1 14 37 1 1 38 16 1 0 39 16 1 0 40 15 1 0 22 41 1 6 17 42 1 6 43 18 1 0 44 18 1 0 20 45 1 1 46 19 1 0 47 21 1 0 48 23 1 0 3 49 1 6 50 4 1 0 M END > (2584) VDM_5HVL_B_502 > (2584) -757478.7581435686 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -4.6219 0.2145 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 1.0197 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 2.5049 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 0.7872 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 0.5488 0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 1.3554 0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -0.7018 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 -1.7796 -0.4676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -2.8566 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 -2.9870 -0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -1.9223 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -2.1049 0.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -0.6909 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 0.6522 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 1.2752 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 1.0508 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 0.5729 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 1.2987 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 1.0673 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 0.5886 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 0.3401 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 -0.1556 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 0.3623 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 0.5336 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -0.8430 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 2.6644 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 3.0666 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 2.8752 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 1.3442 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -0.2711 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 1.1155 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -3.7574 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.3062 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -2.9919 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 0.8641 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 2.3457 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.3882 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 1.6713 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 1.2594 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 0.4076 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 0.6781 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 -0.6259 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 -0.8717 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 2 1 0 6 5 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 11 2 0 13 7 1 0 14 13 1 0 14 6 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 17 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 3 1 0 27 3 1 0 28 3 1 0 29 4 1 0 30 4 1 0 31 4 1 0 32 9 1 0 33 12 1 0 34 12 1 0 35 15 1 0 36 15 1 0 37 17 1 0 38 18 1 0 39 19 1 0 40 20 1 0 41 22 1 0 42 22 1 0 43 22 1 0 M END > (2585) VGG_2WEI_A_600 > (2585) -586659.0597221596 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 3.4715 -2.2842 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -2.1214 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -3.1886 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -0.7331 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -0.2833 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.9934 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.4876 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 2.6886 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.6268 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -0.7066 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -0.8283 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 -1.8198 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -1.7182 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -0.6481 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 0.3476 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 0.2465 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 1.1647 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 1.8907 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 3.1682 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 1.4347 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 0.1421 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.2923 -1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -3.2662 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -1.5284 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -2.1815 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.2480 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -3.1341 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 -3.0558 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -4.1801 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -0.9363 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -1.4746 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -0.8178 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -2.6537 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 -2.4817 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6416 -0.5868 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 1.1823 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 2.2033 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 1.1568 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 3.3531 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 2.1284 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 0.4221 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 16 1 0 17 9 1 0 18 6 2 0 19 18 1 0 20 18 1 0 21 20 2 0 21 4 1 0 22 21 1 0 23 1 1 0 24 1 1 0 25 1 1 0 26 2 1 0 27 3 1 0 28 3 1 0 29 3 1 0 30 5 1 0 31 10 1 0 32 10 1 0 33 12 1 0 34 13 1 0 35 14 1 0 36 15 1 0 37 17 1 0 38 17 1 0 39 19 1 0 40 20 1 0 41 22 1 0 M END > (2586) VHD_2XAB_B_1224 > (2586) -614009.4099906407 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 3.5863 -0.7318 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -1.3204 0.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 2.0120 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.3867 -0.0964 S 0 0 0 0 0 6 0 0 0 0 0 0 3.2320 -0.1025 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.1330 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 2.1925 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.5367 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -1.0434 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 0.5569 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -0.0477 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -0.6940 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 0.4309 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 -0.8378 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -1.6170 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -2.0377 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.9385 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -1.9541 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -1.5317 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -0.1290 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 1.0113 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -0.0005 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.1751 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 1.1026 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 0.9759 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -0.5675 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.4460 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 -0.9836 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -2.5005 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -2.4103 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -2.8479 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 1 2 0 6 4 1 0 7 4 2 0 8 5 1 0 10 8 2 0 10 4 1 0 11 10 1 0 12 11 2 0 12 1 1 0 13 6 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 9 2 0 17 6 1 0 18 2 1 0 19 2 1 0 20 5 1 0 21 8 1 0 22 11 1 0 23 12 1 0 24 13 1 0 25 13 1 0 26 14 1 0 27 14 1 0 28 15 1 0 29 15 1 0 30 16 1 0 31 16 1 0 M END > (2587) VJP_4URZ_R_1167 > (2587) -728892.5231739458 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 3.8505 0.8747 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 0.8408 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 2.0076 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 1.9387 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 0.7039 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 -0.4440 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -0.4078 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -1.5696 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -1.5126 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -0.2758 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -0.1434 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 0.8847 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.2633 -0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.4540 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 -2.5273 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -0.4249 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -0.3272 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8956 1.0022 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 1.3702 -0.3582 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3637 2.8670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 3.3999 -0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 0.5161 0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4603 0.8845 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -0.9533 0.2182 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6661 -1.7388 1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -1.3424 0.2558 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3604 -2.6464 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 1.8175 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 2.9535 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 2.8335 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1215 0.6695 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 -1.3953 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -2.5138 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -2.4143 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -2.0671 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 0.4331 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -0.5195 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 1.2073 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 3.4046 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 3.0096 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2885 2.8190 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 0.6663 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9744 0.1745 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -1.1120 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -2.6553 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 -1.3091 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -2.8203 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 19 1 0 23 22 1 0 24 22 1 0 25 24 1 0 26 24 1 0 26 17 1 0 27 26 1 0 28 1 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 6 1 0 33 8 1 0 34 9 1 0 35 13 1 0 36 16 1 0 17 37 1 6 19 38 1 6 39 20 1 0 40 20 1 0 41 21 1 0 22 42 1 1 43 23 1 0 24 44 1 6 45 25 1 0 26 46 1 1 47 27 1 0 M END > (2588) VMP_3ZCT_A_1840 > (2588) -837719.3175422288 $$$$ RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 -3.7776 -3.3506 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -2.3171 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.9832 -0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4741 -0.0967 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -0.3710 1.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1663 -1.2312 2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 1.0057 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4083 1.6293 2.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 1.8788 0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8600 2.2018 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 1.1303 -1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3316 0.9784 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 0.2408 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -0.5772 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 0.1790 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 1.3158 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 1.2578 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 0.0573 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -1.0800 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -1.0186 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -0.0071 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5347 -1.0790 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -1.1382 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 -0.1316 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2789 0.9373 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 1.0015 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -3.0321 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 -2.1900 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -2.5994 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -1.1633 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2802 -0.2348 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -0.7003 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 0.8572 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 2.1021 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 2.8296 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 1.4832 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 1.6893 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 1.5229 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -0.1723 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.6055 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -1.5994 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 2.2593 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 2.1502 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -2.0177 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -1.9162 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -1.8587 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -1.9724 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7759 -0.1800 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 1.7234 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 1.8293 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 11 4 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 21 18 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 21 1 0 26 25 2 0 27 1 1 0 28 2 1 0 29 2 1 0 3 30 1 1 5 31 1 6 32 6 1 0 7 33 1 1 34 8 1 0 9 35 1 1 36 10 1 0 11 37 1 6 38 12 1 0 39 14 1 0 40 14 1 0 41 14 1 0 42 16 1 0 43 17 1 0 44 19 1 0 45 20 1 0 46 22 1 0 47 23 1 0 48 24 1 0 49 25 1 0 50 26 1 0 M END > (2589) VNY_5AAP_A_201 > (2589) -747748.9706682741 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -3.7804 1.0736 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 0.3600 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 0.9443 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 0.2507 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 0.9438 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 0.3578 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.0715 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.1926 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -2.1283 0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -1.4977 -1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 0.6469 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 2.1321 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 0.9786 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -0.7016 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 0.4466 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 2.0109 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 0.8318 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.2742 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 2.0102 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 0.8318 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -0.7034 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 0.4426 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 0.6439 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 0.9779 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 2.1297 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -3.1015 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -1.8905 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 4 1 0 9 8 1 0 10 8 2 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 7 1 0 26 9 1 0 27 9 1 0 M END > (2590) VPR_1NU3_B_5001 > (2590) -279489.6312738231 $$$$ RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -3.7807 1.0748 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 0.3588 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 0.9435 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2504 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 0.9434 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 0.3592 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 1.0735 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.1932 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -2.1283 -0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -1.4992 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 0.6469 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 0.9835 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 2.1323 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.4428 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -0.7022 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 0.8310 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.0101 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.2746 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 0.8299 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.0101 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 0.4452 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -0.7023 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 0.9792 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 0.6468 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 2.1318 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -3.1017 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.8897 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 4 1 0 9 8 1 0 10 8 2 0 11 1 1 0 12 1 1 0 13 1 1 0 14 2 1 0 15 2 1 0 16 3 1 0 17 3 1 0 18 4 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 7 1 0 25 7 1 0 26 9 1 0 27 9 1 0 M END > (2591) VPR_2CJP_B_1322 > (2591) -279484.7612009953 $$$$ RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 2.6670 -2.3883 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 -1.0996 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.5933 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 0.7503 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 1.1038 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 0.0071 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -0.1313 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 -1.3005 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -1.0576 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -1.8875 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -1.4028 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 0.8926 0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.2922 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 3.0102 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 0.3269 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 0.8265 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -0.0976 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 0.3345 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -2.5704 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -3.0762 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 -2.9514 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 2.3808 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 2.7246 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 4.0697 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 2.6066 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 2.8876 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 1.8728 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -0.5288 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 0.7864 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 1.0712 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 2 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 7 1 0 13 12 1 0 14 13 1 0 15 12 1 0 15 9 1 0 16 15 2 0 17 16 1 0 17 11 2 0 18 17 1 0 19 1 1 0 20 1 1 0 21 10 1 0 22 13 1 0 23 13 1 0 24 14 1 0 25 14 1 0 26 14 1 0 27 16 1 0 28 18 1 0 29 18 1 0 30 18 1 0 M END > (2592) VUP_4C38_A_1351 > (2592) -521245.0542490786 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -1.6088 2.7181 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -1.0472 0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 3.9480 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 3.9373 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.7424 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -1.7925 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -3.1871 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -2.6828 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -2.2630 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 2.7395 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 1.5307 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -3.6285 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.9872 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 0.2148 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 1.7123 -0.8722 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 3.8449 -0.6055 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 2.5435 1.1053 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 1.5277 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.2941 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -3.1295 -0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -2.9058 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -1.6981 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -1.0609 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 -1.9675 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -1.3822 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -0.9720 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 4.8788 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 4.8720 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 2.7168 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 -3.8453 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -1.3264 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 0.5975 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -4.6813 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 -2.4536 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -1.0482 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -4.1167 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -3.8613 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 -3.1015 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -2.6299 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -1.0293 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -0.8721 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -0.1026 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.4919 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -2.9092 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 5 4 1 0 6 2 2 0 7 6 1 0 10 3 1 0 10 1 1 0 11 10 2 0 12 8 1 0 12 7 2 0 14 2 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 11 1 0 18 5 2 0 19 18 1 0 19 14 2 0 20 9 1 0 20 8 1 0 21 13 1 0 21 9 1 0 22 13 1 0 23 22 1 0 24 23 1 0 24 9 1 0 25 8 2 0 26 25 1 0 26 19 1 0 26 6 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 7 1 0 31 9 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 13 1 0 36 20 1 0 37 21 1 0 38 21 1 0 39 22 1 0 40 22 1 0 41 23 1 0 42 23 1 0 43 24 1 0 44 24 1 0 M END > (2593) VX2_3BGQ_A_314 > (2593) -797508.2054638343 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7312 0.1662 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.5336 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.9989 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -0.2786 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -1.0599 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 1.1092 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -0.3929 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -2.4577 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -1.5745 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 0.5570 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 1.5728 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 0.0874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 2.2255 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -1.7909 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 3.0547 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -2.8743 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 -2.7946 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -2.7936 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 0.8124 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 -0.5269 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -0.5147 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 0.9713 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 7 5 1 0 7 4 2 0 8 1 1 0 9 6 1 0 10 8 2 0 11 8 1 0 12 7 1 0 13 11 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 12 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (2594) VXX_1WB6_A_2086 > (2594) -408079.9156953406 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7311 -0.1662 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -1.5336 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.7389 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.9989 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 0.2786 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 1.0599 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 0.3929 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 2.4577 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 1.5745 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -0.5570 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -1.5728 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -0.0875 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -2.2255 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 1.7909 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -3.0547 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 2.7938 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 2.7944 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 2.8744 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -0.8124 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 0.5159 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 0.5257 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 -0.9713 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 7 5 1 0 7 4 2 0 8 1 1 0 9 6 1 0 10 8 2 0 11 8 1 0 12 7 1 0 13 11 1 0 14 2 1 0 15 3 1 0 16 4 1 0 17 9 1 0 18 9 1 0 19 9 1 0 20 12 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (2595) VXX_2YE3_A_1224 > (2595) -408079.05857298936 $$$$ RDKit 3D 47 50 0 0 0 0 0 0 0 0999 V2000 4.3255 1.6225 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 0.9000 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 2.0372 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 1.1591 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 1.3839 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 1.3785 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 -0.3124 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 2.3576 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 2.0750 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.0053 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.7239 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -0.6018 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 0.0759 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -0.0455 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 0.0608 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 2.8649 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -0.7612 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 0.2056 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 -1.9721 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -2.6679 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 -1.8543 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 -2.2816 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -0.5898 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -2.0488 -1.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.7706 -2.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -0.4668 1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 4.1770 -0.3660 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 -1.9557 0.7588 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.5577 -1.4967 S 0 0 0 0 0 6 0 0 0 0 0 0 4.2664 2.5580 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 1.2691 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 3.0540 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 1.7182 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 1.8728 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 1.8559 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 -0.9094 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 3.0177 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 2.5166 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 0.5562 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 0.0701 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -2.7712 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -2.0054 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -2.5194 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -3.7336 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -2.1867 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -1.9926 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -1.5671 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 3 2 0 6 3 1 0 7 2 1 0 10 8 2 0 11 9 1 0 13 12 2 0 13 5 1 0 14 4 2 0 15 12 1 0 15 6 2 0 16 9 2 0 16 8 1 0 17 14 1 0 17 7 2 0 18 11 2 0 18 10 1 0 19 12 1 0 21 20 1 0 22 20 1 0 22 19 1 0 23 14 1 0 23 13 1 0 26 21 1 0 26 15 1 0 27 16 1 0 28 17 1 0 29 25 2 0 29 24 2 0 29 22 1 0 29 18 1 0 30 1 1 0 31 2 1 0 32 3 1 0 33 4 1 0 34 5 1 0 35 6 1 0 36 7 1 0 37 8 1 0 38 9 1 0 39 10 1 0 40 11 1 0 41 19 1 0 42 19 1 0 43 20 1 0 44 20 1 0 45 21 1 0 46 21 1 0 47 23 1 0 M END > (2596) VYI_5APH_A_1510 > (2596) -1095062.3850378129 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 3.5207 -0.3503 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 0.3412 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 1.1926 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 1.3395 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 0.6500 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -0.1918 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.9526 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -0.5156 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.7973 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 1.1339 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 0.1682 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 0.5367 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 0.4575 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 1.4774 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -1.1499 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -1.5042 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.7987 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.0177 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.2166 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 1.7356 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.9928 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.7566 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 1.5497 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 2.1592 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 1.5471 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -0.1617 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.5172 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0469 1.3780 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 2.4579 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -1.9259 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -2.8482 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 8 1 0 17 16 1 0 18 1 1 0 19 2 1 0 20 3 1 0 21 4 1 0 22 5 1 0 23 9 1 0 24 10 1 0 25 12 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 17 1 0 M END > (2597) W1G_4BNL_G_1258 > (2597) -458679.74755216495 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.5995 -0.7076 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -0.7666 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -0.1364 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 -1.2130 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -0.2564 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -1.3939 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 0.3081 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 0.3720 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.0376 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.3153 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 2.1958 0.0254 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 1.6274 0.6133 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 1.4276 -1.4420 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -1.4846 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 0.9156 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -0.2968 1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -0.7353 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -0.4308 0.2152 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.0373 -0.0759 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -0.3556 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.8228 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -0.3014 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -2.4092 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -0.8187 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 0.7047 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -2.0809 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -3.0568 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 1.2419 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 1 1 0 5 2 2 0 6 2 1 0 7 5 1 0 8 7 2 0 8 3 1 0 9 4 1 0 11 10 1 0 12 10 1 0 13 10 1 0 14 9 1 0 14 6 1 0 15 8 1 0 18 17 2 0 18 16 2 0 18 14 1 0 18 10 1 0 19 3 1 0 20 4 1 0 21 4 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 9 1 0 27 9 1 0 28 15 1 0 M END > (2598) W23_3OMQ_B_1 > (2598) -857134.6347705593 $$$$ RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 -3.8021 0.1003 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 0.7497 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7626 0.2920 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 1.3568 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 2.4544 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 2.0583 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 2.7555 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 2.1003 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 0.8055 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 0.1275 -2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -0.3559 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.3161 -1.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -0.1085 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 0.6440 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 0.2208 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 1.1513 0.3280 S 0 0 0 0 0 6 0 0 0 0 0 0 5.9634 0.9167 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 2.4971 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.3587 -0.8908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.9331 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -1.6881 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -1.2864 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -2.0045 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -3.1136 0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -1.5028 -0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -2.3159 -0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -3.2700 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -4.3462 0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 -0.9142 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2657 1.0333 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 1.6538 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 3.7627 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 2.6109 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.8322 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 -0.7235 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 1.5504 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -0.0278 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2763 0.9527 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -1.1948 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -2.5878 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -4.2824 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -4.8760 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 2 0 19 16 1 0 20 15 2 0 21 20 1 0 22 21 2 0 22 13 1 0 23 22 1 0 24 23 2 0 25 23 1 0 25 11 1 0 26 25 1 0 27 26 2 0 27 24 1 0 28 27 1 0 29 1 1 0 30 4 1 0 31 4 1 0 32 7 1 0 33 8 1 0 34 10 1 0 35 10 1 0 36 14 1 0 37 19 1 0 38 19 1 0 39 20 1 0 40 21 1 0 41 28 1 0 42 28 1 0 M END > (2599) W2D_4CWQ_A_1224 > (2599) -1057218.83150308 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -6.7365 1.1635 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 1.0809 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 -0.1090 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 -1.0642 0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -0.1153 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -1.2983 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -1.3591 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 1.0172 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.9566 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -0.2319 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -0.2396 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 0.8752 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 2.0923 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 2.1173 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 0.9392 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -0.2674 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 -0.3123 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -1.5790 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -1.4356 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -2.6752 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 0.8798 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 2.1779 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1594 0.4397 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 0.9546 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -2.1608 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -2.2808 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 1.9346 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.8211 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 2.9942 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 3.0587 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 0.9767 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 -1.1951 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 -2.2877 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 7 2 0 11 10 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 17 1 0 19 18 1 0 19 11 1 0 20 18 2 0 21 12 1 0 21 11 2 0 22 1 1 0 23 1 1 0 24 1 1 0 25 6 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 13 1 0 30 14 1 0 31 15 1 0 32 16 1 0 33 19 1 0 M END > (2600) W2E_4BUI_A_2166 > (2600) -597905.8916739861 $$$$ RDKit 3D 44 48 0 0 0 0 0 0 0 0999 V2000 1.6879 1.9898 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 1.9465 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 2.2096 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -0.6835 -0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 2.1520 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -0.8467 -0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 1.8922 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -2.6605 -0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 1.7123 -0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0673 -1.5752 -0.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 0.4163 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 -1.1089 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -1.9824 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -2.0811 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -2.9872 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -1.1868 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2301 0.1414 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -0.9373 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -3.0384 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -2.8742 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -1.6310 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.8676 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 1.7576 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 1.7876 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.5749 2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 1.5520 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 1.7360 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 2.3968 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 2.2894 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 1.6707 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -3.8352 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -0.3360 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 0.1350 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -1.3746 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -1.0997 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -3.9594 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -3.6376 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 2.9655 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 3.7997 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 2.6721 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 1.5787 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 1.4222 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 1.3870 3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 1.7026 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 3 2 0 6 4 1 0 7 5 1 0 9 7 1 0 10 8 1 0 11 9 1 0 11 4 1 0 13 6 2 0 14 13 1 0 15 14 1 0 15 8 2 0 16 14 2 0 16 10 1 0 17 12 1 0 17 11 2 0 18 10 1 0 19 13 1 0 20 19 2 0 21 20 1 0 21 12 2 0 21 4 1 0 22 9 1 0 23 7 2 0 24 23 1 0 24 1 1 0 25 24 2 0 26 25 1 0 27 26 2 0 27 2 1 0 28 3 1 0 29 5 1 0 9 30 1 6 31 15 1 0 32 16 1 0 33 18 1 0 34 18 1 0 35 18 1 0 36 19 1 0 37 20 1 0 38 22 1 0 39 22 1 0 40 22 1 0 41 23 1 0 42 25 1 0 43 26 1 0 44 27 1 0 M END > (2601) W9Z_3ZC5_A_2345 > (2601) -725645.1582386312 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.1802 1.9066 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 1.3272 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 0.0498 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -0.7336 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -0.2345 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 1.1519 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 1.8308 0.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.3504 0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -2.4072 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.0905 -0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 0.6697 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -1.5645 1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -1.1511 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 1.2954 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 1.1080 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 0.3681 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0969 2.0031 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 2.8302 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -1.4038 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -3.4134 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 0.1430 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 1.7350 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 0.3589 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -1.3890 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -1.6510 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -1.5041 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 1.9868 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 0.3452 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 0.5609 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 2.0944 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 0.7150 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 10 4 1 0 13 12 1 0 14 7 1 0 15 14 1 0 16 15 1 0 16 13 1 0 16 11 1 0 17 2 1 0 18 7 1 0 19 8 1 0 20 9 1 0 21 11 1 0 22 11 1 0 23 11 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 14 1 0 28 14 1 0 29 15 1 0 30 15 1 0 16 31 1 1 M END > (2602) WA2_3T4O_A_400 > (2602) -464106.0966133572 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 3.5666 1.2010 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 1.6320 0.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 1.3173 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 0.3239 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -0.4127 -1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4443 -0.0157 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 0.6142 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 0.2440 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -1.0128 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -0.8988 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -2.3758 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 1.1106 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 0.4111 -0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 2.5940 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 1.9580 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.6052 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 0.3004 -0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -0.1760 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 1.6373 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -1.7557 -0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -1.9495 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -2.0900 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -2.9328 1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.3594 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 -0.5639 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -0.7779 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 -3.0671 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -2.7102 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -2.3950 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 2.9502 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 2.9445 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 3.0016 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 2.7236 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 2.0894 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 0.0298 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 0.3526 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -1.2496 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 -1.1480 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -2.8905 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -1.1055 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -2.5358 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -2.8556 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 8 1 0 13 12 2 0 13 10 1 0 14 12 1 0 15 3 1 0 16 15 2 0 16 7 1 0 17 5 1 0 17 1 1 0 18 17 1 0 19 1 2 0 20 5 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 2 1 0 5 25 1 6 26 6 1 0 27 11 1 0 28 11 1 0 29 11 1 0 30 14 1 0 31 14 1 0 32 14 1 0 33 15 1 0 34 16 1 0 35 18 1 0 36 18 1 0 37 18 1 0 38 21 1 0 39 21 1 0 40 22 1 0 41 22 1 0 42 23 1 0 M END > (2603) WDR_3SVF_A_1 > (2603) -682128.5244375222 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 5.3150 -0.2288 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 0.9044 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -1.6738 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -0.3502 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -0.5431 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -1.5159 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 0.7425 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 1.0025 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 1.8705 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.7162 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 1.3171 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.2125 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 2.1732 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -0.0079 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -2.7000 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -0.8734 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 -2.0993 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 1.6497 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 1.4282 -0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 2.9876 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 -3.1090 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.1369 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 1.8859 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -2.6574 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -1.1279 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -0.9765 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 -1.6313 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 1.8722 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 1.1143 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 0.4807 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 -0.2653 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 3.0830 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 2.4469 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 0.2127 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -2.7387 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -2.6289 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 -3.6272 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -0.2648 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 -1.2004 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 -1.8125 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2250 -2.5093 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 2.6542 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -3.3933 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 5 4 1 0 5 3 1 0 6 3 2 0 6 1 1 0 7 5 2 0 7 2 1 0 8 4 2 0 9 8 1 0 12 10 1 0 13 11 1 0 14 11 1 0 14 10 1 0 15 6 1 0 16 14 1 0 17 16 1 0 18 8 1 0 18 7 1 0 19 13 1 0 19 12 1 0 19 9 1 0 20 9 2 0 21 17 1 0 22 1 1 0 23 2 1 0 24 3 1 0 25 4 1 0 26 10 1 0 27 10 1 0 28 11 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 35 15 1 0 36 15 1 0 37 15 1 0 38 16 1 0 39 16 1 0 40 17 1 0 41 17 1 0 42 18 1 0 43 21 1 0 M END > (2604) WDX_4WDX_B_402 > (2604) -578361.8087757052 $$$$ RDKit 3D 36 39 0 0 0 0 0 0 0 0999 V2000 1.3012 -2.5570 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 1.1066 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -2.2743 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 2.4755 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -0.4611 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 2.4150 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -1.6466 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.3641 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -0.1794 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 -1.0809 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 3.1123 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 1.0489 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.0837 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -1.9287 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.8974 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 1.3581 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -3.3319 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 0.5105 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 0.9705 -0.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -1.5249 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 2.3234 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 -0.8399 0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -3.2024 -0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 4.4441 0.3820 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 0.3660 1.8219 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -3.4816 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 0.5932 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -2.9687 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 3.0486 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.2335 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 2.9172 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -3.9020 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -3.8866 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 1.0080 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 0.4969 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 1.5425 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 2 0 7 5 2 0 7 1 1 0 8 2 1 0 9 5 1 0 10 9 2 0 10 3 1 0 11 6 2 0 11 4 1 0 12 8 2 0 12 6 1 0 13 8 1 0 14 13 2 0 14 7 1 0 15 13 1 0 17 14 1 0 18 16 1 0 19 16 1 0 19 9 1 0 20 15 2 0 21 16 2 0 22 18 1 0 22 10 1 0 23 17 1 0 23 15 1 0 24 11 1 0 25 12 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 17 1 0 33 17 1 0 34 18 1 0 35 18 1 0 36 19 1 0 M END > (2605) WFF_3WFF_A_1001 > (2605) -783602.6329896487 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 1.1401 -2.3037 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 1.4308 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 1.3294 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -2.0802 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 2.8090 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 2.7050 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -0.3565 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.6782 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -1.4369 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.1378 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -0.9945 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 3.4277 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -0.7759 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -1.6644 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -1.5464 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 1.2307 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 0.4807 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -3.0560 0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0700 -3.8485 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.8974 -0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -1.1360 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 2.0863 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -0.8180 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 -2.8624 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 4.7721 0.4221 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -3.1439 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 0.9309 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.7488 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.7424 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 3.4033 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 3.2207 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 0.3015 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1085 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 0.3710 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -3.6209 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -4.0004 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -4.8107 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -3.3028 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 1.4177 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 5 2 2 0 6 3 1 0 8 3 2 0 8 2 1 0 9 7 2 0 9 1 1 0 10 7 1 0 11 10 2 0 11 4 1 0 12 6 2 0 12 5 1 0 13 8 1 0 14 13 2 0 14 9 1 0 15 13 1 0 17 16 1 0 18 14 1 0 19 18 1 0 20 16 1 0 20 10 1 0 21 15 2 0 22 16 2 0 23 17 1 0 23 11 1 0 24 18 1 0 24 15 1 0 25 12 1 0 26 1 1 0 27 2 1 0 28 3 1 0 29 4 1 0 30 5 1 0 31 6 1 0 32 7 1 0 33 17 1 0 34 17 1 0 18 35 1 1 36 19 1 0 37 19 1 0 38 19 1 0 39 20 1 0 M END > (2606) WFG_3WFG_A_1001 > (2606) -745981.3062925892 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7667 -1.1773 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 -2.4872 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -2.5507 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -1.0186 -1.3164 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -0.2495 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 1.1917 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 1.6720 1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 2.0601 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 2.5257 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.3695 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 0.6274 1.1768 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.7665 -1.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -0.2880 -1.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.5260 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -1.5870 0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.8957 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -3.3472 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -3.4186 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 2.9412 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 1.5178 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.0872 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 3.1702 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -2.0750 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.5355 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 2 0 13 12 1 0 14 13 2 0 14 11 1 0 15 14 1 0 16 1 1 0 17 2 1 0 18 3 1 0 19 8 1 0 20 8 1 0 21 9 1 0 22 9 1 0 23 15 1 0 24 15 1 0 M CHG 2 4 1 7 -1 M END > (2607) WHF_2YHU_A_302 > (2607) -868945.6399454473 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -4.5627 -2.1572 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -2.0230 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 -1.0766 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 0.0607 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 0.3035 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -1.2743 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 0.4014 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -0.7908 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 0.1689 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -0.7160 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 1.7167 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 0.4854 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.6443 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 2.4540 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -0.6105 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -0.6915 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 1.6332 0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -0.5197 1.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.7814 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.7516 1.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 1.1734 -1.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -2.1746 -0.6171 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 -3.1150 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 -2.8730 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 -1.1649 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 0.7904 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 1.2490 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -1.8050 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 2.4450 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 3.0848 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 2.8551 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -1.4466 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.3253 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 2.4919 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -1.3522 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 6 4 2 0 7 4 1 0 8 5 2 0 8 2 1 0 9 5 1 0 9 3 2 0 10 7 2 0 11 7 1 0 13 12 1 0 15 8 1 0 16 12 2 0 16 10 1 0 17 12 1 0 17 11 1 0 18 15 1 0 18 13 1 0 19 11 2 0 20 13 2 0 21 14 1 0 21 9 1 0 22 10 1 0 22 6 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 14 1 0 30 14 1 0 31 14 1 0 32 15 1 0 33 15 1 0 34 17 1 0 35 18 1 0 M END > (2608) WLL_3WV3_A_308 > (2608) -858636.9707629831 $$$$ RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -1.5308 1.7393 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 0.3510 0.3344 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7110 -0.5877 1.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.1502 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 -1.5249 -1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 0.1407 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.0821 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -0.9704 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -1.1428 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -0.2056 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 0.9066 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 0.3984 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -2.0145 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -1.8465 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 1.9354 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -1.6716 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 -2.0042 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -0.3408 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 1.6338 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 2 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 7 1 0 12 4 1 0 13 5 1 0 14 5 1 0 15 7 1 0 16 8 1 0 17 9 1 0 18 10 1 0 19 11 1 0 M END > (2609) WM3_4N1R_A_201 > (2609) -559706.9655403116 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0626 -1.1813 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -1.0218 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 0.2310 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 1.3208 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 1.1674 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.0870 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -0.3292 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -1.3961 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 0.7340 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 0.5835 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -2.1508 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -1.8744 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 0.3584 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 2.2947 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 2.0205 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 1.5363 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 0.8987 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -0.4212 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 3 1 0 14 4 1 0 15 5 1 0 16 9 1 0 17 10 1 0 18 10 1 0 M END > (2610) WM4_4N1S_A_202 > (2610) -286509.650246015 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.3124 -0.9718 -0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2622 -1.9662 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 0.2812 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8794 0.8312 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 1.3368 0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5588 1.8106 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 0.7314 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8258 1.6667 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -0.5623 -0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0553 -1.4693 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.2623 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -0.5395 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -0.7016 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -2.5396 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -0.0065 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 0.1031 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 2.1766 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 2.0159 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 0.4900 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 2.0891 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -0.2971 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -1.4334 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -2.2309 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.3679 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 10 1 1 0 11 9 1 0 12 11 1 0 1 13 1 6 14 2 1 0 3 15 1 1 16 4 1 0 5 17 1 1 18 6 1 0 7 19 1 1 20 8 1 0 9 21 1 6 22 11 1 0 23 11 1 0 24 12 1 0 M END > (2611) WOO_3WW4_A_403 > (2611) -431509.78031937446 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 1.6985 -2.6917 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -1.4896 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -0.5496 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -1.0176 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 -0.8939 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 0.3671 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 0.8970 0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 1.2868 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 0.8195 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 1.6859 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 1.2937 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 1.9096 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 1.8206 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 -0.2362 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -0.8711 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -0.2310 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 -2.3652 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 1.8293 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 0.2272 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 2.2784 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 2.6790 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 2.9944 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 1.6531 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 1.5297 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.9052 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 1.3837 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 1.5515 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -2.6209 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 -2.7640 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -2.7959 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 1 0 9 3 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 11 1 0 14 11 1 0 14 4 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 7 1 0 19 7 1 0 20 8 1 0 21 10 1 0 22 12 1 0 23 12 1 0 24 12 1 0 25 13 1 0 26 13 1 0 27 13 1 0 28 17 1 0 29 17 1 0 30 17 1 0 M END > (2612) WSD_4CUL_B_800 > (2612) -510591.8604130761 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 2.2732 -0.0516 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -0.1632 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 0.9267 -0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 -1.3426 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -2.4226 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -2.3439 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -1.1661 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 -1.1645 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -0.2154 -0.6246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0867 1.2018 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6161 1.2785 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0839 2.3220 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 2.8678 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 1.7136 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -0.2757 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -0.7466 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -0.7607 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 -0.2951 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 -0.2861 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 0.1785 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 0.1830 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2927 0.7135 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 -1.4093 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -3.3338 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -3.1783 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -0.4780 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 1.8735 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 1.6093 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 3.1062 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.8317 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 3.7280 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 3.1755 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 0.9323 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 2.0168 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -1.1138 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -1.1343 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 -0.6458 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 0.5328 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 0.5459 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 1 1 0 12 11 1 0 13 12 1 0 14 13 1 0 14 10 1 0 15 9 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 2 0 21 15 1 0 22 3 1 0 23 4 1 0 24 5 1 0 25 6 1 0 9 26 1 6 10 27 1 6 11 28 1 6 29 12 1 0 30 12 1 0 31 13 1 0 32 13 1 0 33 14 1 0 34 14 1 0 35 16 1 0 36 17 1 0 37 19 1 0 38 20 1 0 39 21 1 0 M END > (2613) WST_2POG_A_201 > (2613) -579243.1556060085 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.1460 -1.1399 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 0.0720 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -1.0829 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -2.3239 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.0545 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 1.3607 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -0.2154 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -2.4294 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -1.2520 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 1.0700 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 2.4695 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -0.0124 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -0.7095 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -3.4580 -0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 2.3320 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 0.9911 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.3089 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 3.4539 -0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.5380 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -2.1087 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -0.6709 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -3.2631 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 1.4677 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 0.9319 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 3.4627 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -0.9565 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 0.3858 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -0.8326 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -1.6829 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 1.1272 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.9558 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 1.2520 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -0.0581 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 3.2329 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 2 0 5 2 2 0 6 2 1 0 7 3 1 0 8 4 1 0 9 8 1 0 9 5 1 0 10 5 1 0 11 6 2 0 12 7 1 0 13 7 1 0 14 8 2 0 15 11 1 0 15 10 2 0 16 12 1 0 17 13 1 0 18 15 1 0 19 17 1 0 19 16 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 6 1 0 24 10 1 0 25 11 1 0 26 12 1 0 27 12 1 0 28 13 1 0 29 13 1 0 30 16 1 0 31 16 1 0 32 17 1 0 33 17 1 0 34 18 1 0 M END > (2614) WY3_5ANG_A_1299 > (2614) -563994.6487919171 $$$$ RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -3.9253 1.5201 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 2.1792 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 1.5773 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 0.1495 -0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -0.4300 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -1.6977 -0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 -2.0474 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.0108 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 0.4822 -0.3643 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -3.3078 0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -1.2081 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -0.0332 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 -0.1923 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 0.8694 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 2.0943 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 2.2505 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 1.1939 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -2.3362 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 2.0149 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 0.4615 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 3.2433 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 2.0370 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 1.8091 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.4231 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -3.4927 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -4.0356 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -1.1568 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 0.7415 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 2.9243 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 3.1996 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 1.3174 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 9 5 2 0 10 7 1 0 11 8 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 11 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 3 1 0 23 3 1 0 24 4 1 0 25 10 1 0 26 10 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 17 1 0 M CHG 2 9 1 18 -1 M END > (2615) X02_3QQK_A_497 > (2615) -716277.560095925 $$$$ RDKit 3D 40 41 0 0 0 0 0 0 0 0999 V2000 -2.5987 -1.5746 0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -2.4839 0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.9573 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -0.6178 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -0.4263 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 0.8307 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 0.6767 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 1.7855 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 1.9187 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -2.6462 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -1.7307 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -0.2972 0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5142 0.3287 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 0.5641 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 2.0234 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 2.2149 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.6000 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -0.0200 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.4383 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 -0.2088 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 2.5990 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 1.9255 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -3.6133 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -2.8324 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -1.7163 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -2.1463 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -0.3778 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 1.2709 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 0.5370 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 2.4807 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 2.5695 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 1.7986 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 3.2780 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 1.7517 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.3954 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 1.0277 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 1.2153 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -0.2505 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 -0.9308 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 0.6935 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 2 0 10 3 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 14 1 0 18 14 1 0 19 2 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 10 1 0 24 10 1 0 25 11 1 0 26 11 1 0 12 27 1 1 28 13 1 0 29 13 1 0 30 15 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 16 1 0 35 17 1 0 36 17 1 0 37 17 1 0 38 18 1 0 39 18 1 0 40 18 1 0 M END > (2616) X03_3QQL_A_299 > (2616) -504142.3458963372 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 3.4569 1.8050 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 0.8497 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.4919 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.9160 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -1.3538 0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -2.7566 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -1.0225 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -1.8717 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 0.3835 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 1.2701 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 2.5369 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 2.4305 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 1.1660 0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 0.7035 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 0.5219 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5010 0.2533 0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -0.6246 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 -1.8615 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 1.2626 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 2.2966 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 2.5583 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -2.8860 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -3.3239 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -3.0896 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 3.2699 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.4297 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.2508 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 1.4618 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -0.7104 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.4605 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 -0.6404 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 -2.0345 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 9 2 0 10 2 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 9 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 1 1 0 22 6 1 0 23 6 1 0 24 6 1 0 25 12 1 0 26 14 1 0 27 14 1 0 15 28 1 6 29 16 1 0 30 17 1 0 31 17 1 0 32 18 1 0 M END > (2617) X0T_2X0Y_A_1625 > (2617) -571073.4653605272 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.0363 -1.3122 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 0.6529 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 1.2503 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.3718 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -1.3117 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 0.6763 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 2.6533 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -0.7478 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -2.7146 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -1.4497 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -0.7516 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -0.4416 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 -0.7412 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 1.2477 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.4485 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 3.0861 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 3.0839 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 2.8837 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -2.9401 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -3.1466 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -3.1486 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -2.5256 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8912 -0.3104 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -1.8181 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -0.3113 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 6 4 1 0 6 3 1 0 7 3 1 0 8 6 2 0 8 5 1 0 9 5 1 0 10 8 1 0 11 10 2 0 11 2 1 0 11 1 1 0 12 1 2 0 13 12 1 0 14 12 1 0 14 2 1 0 15 4 1 0 16 7 1 0 17 7 1 0 18 7 1 0 19 9 1 0 20 9 1 0 21 9 1 0 22 10 1 0 23 13 1 0 24 13 1 0 25 13 1 0 M END > (2618) X0W_2X0W_B_1291 > (2618) -622196.0043473291 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.8827 -1.0497 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -1.0608 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 0.0233 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 1.1767 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 1.2962 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 0.1580 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 -2.2606 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 2.3109 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 0.2319 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -0.9241 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -0.7831 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.4652 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 1.6086 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 1.4865 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -2.1644 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -2.2949 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -3.0947 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 3.1897 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 2.2574 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 -1.6811 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 0.5525 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 2.5854 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 2.3553 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -2.0710 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 2 1 0 8 4 1 0 9 6 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 10 1 0 16 7 1 0 17 7 1 0 18 8 1 0 19 8 1 0 20 11 1 0 21 12 1 0 22 13 1 0 23 14 1 0 24 15 1 0 M END > (2619) X11_4QNA_A_401 > (2619) -437953.72931976896 $$$$ RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 3.9127 -0.7787 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 2.9476 0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 -0.9789 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -0.4387 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 1.5533 -1.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 1.5846 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -0.0138 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 3.8778 -1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 0.3014 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 0.1788 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -0.2436 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -0.5552 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -1.1091 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 0.7495 -0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6715 1.7643 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 2.8658 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 4.1647 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -0.4588 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1131 -1.2982 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -2.4517 1.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9253 -3.3425 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -2.5146 -1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1681 -1.3553 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -1.9653 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -1.0803 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5391 -1.9019 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 0.0793 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -0.1398 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -1.8074 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.6553 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 1.2824 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 0.0598 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 3.6950 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.4180 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -0.3232 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 -0.1520 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -1.8485 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7489 -1.4505 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 3.9648 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 4.9492 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 4.4821 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -0.6710 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -1.6993 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -3.0378 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -4.1799 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -3.7519 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -3.1459 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -1.7496 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.7793 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -2.7894 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 -1.3854 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 -0.6775 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 -1.2741 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 -2.7240 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 0.6903 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 0.7109 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 7 4 2 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 4 1 0 12 3 1 0 13 3 1 0 14 9 1 1 14 5 1 0 15 14 1 0 15 6 2 0 15 2 1 0 16 8 2 0 16 5 1 0 16 2 1 0 17 2 1 0 18 14 1 0 18 19 1 1 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 23 18 1 0 24 22 1 0 25 24 1 0 26 25 1 0 26 20 1 0 27 25 1 0 27 18 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 5 1 0 32 7 1 0 33 8 1 0 34 10 1 0 35 11 1 0 36 13 1 0 37 13 1 0 38 13 1 0 39 17 1 0 40 17 1 0 41 17 1 0 42 19 1 0 43 19 1 0 20 44 1 1 45 21 1 0 46 21 1 0 22 47 1 6 48 23 1 0 49 23 1 0 50 24 1 0 51 24 1 0 25 52 1 1 53 26 1 0 54 26 1 0 55 27 1 0 56 27 1 0 M END > (2620) X17_3INE_A_1 > (2620) -735054.0121103985 $$$$ RDKit 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.2402 0.9090 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 1.5860 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 1.6073 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 2.2156 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 2.2336 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 1.0781 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 1.0911 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 1.6284 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 1.5527 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 2.4134 -1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 0.3658 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.4398 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 1.5354 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 1.3897 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 0.1592 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 0.0034 0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.9435 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -0.7891 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.0239 0.3309 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -0.8946 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -1.3664 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -0.9492 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -1.3112 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -2.1076 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -2.4515 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -2.5775 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.2152 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 0.9751 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.1432 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 1.3828 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 2.6532 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 2.6872 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 0.6448 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 0.6815 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 2.4815 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 2.2355 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 0.8367 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -1.8871 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.3375 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 -0.9697 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -2.0635 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -3.2166 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -2.5686 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 3 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 15 1 0 18 17 2 0 18 12 1 0 19 18 1 0 20 19 1 0 20 11 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 24 1 0 27 26 2 0 27 21 1 0 28 1 1 0 29 1 1 0 30 1 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 13 1 0 36 14 1 0 37 16 1 0 38 17 1 0 39 22 1 0 40 23 1 0 41 25 1 0 42 26 1 0 43 27 1 0 M END > (2621) X1H_2X1H_A_2002 > (2621) -971348.9924008229 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.2718 -0.6640 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -0.6517 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 0.5542 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6999 0.6797 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 1.7516 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 1.7327 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 0.5236 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 0.6055 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -0.3148 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 0.0546 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 1.2790 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 1.3175 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.1261 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -1.1077 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -1.1281 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4871 -0.4874 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.2033 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -1.8053 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 2.5344 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -2.5940 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -1.6087 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -1.5937 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 2.6808 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.6701 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 1.6326 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 2.2057 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.1731 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -2.0208 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -1.0908 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -0.1454 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3079 -1.0959 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.1716 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 2.5307 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 3.3360 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 4 1 0 17 15 1 0 18 17 1 0 18 9 1 0 19 12 1 0 20 18 2 0 21 1 1 0 22 2 1 0 23 5 1 0 24 6 1 0 25 8 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 16 1 0 30 16 1 0 31 16 1 0 32 17 1 0 33 19 1 0 34 19 1 0 M END > (2622) X2L_2X2L_A_2015 > (2622) -551393.7101240798 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -1.2275 -1.1614 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.6938 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -3.0173 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -0.7807 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -1.1579 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -0.0861 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -0.2551 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 0.7124 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 1.8475 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 2.0073 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 1.0474 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -2.3494 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 0.8424 0.0690 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 0.1324 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 0.9686 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 0.6694 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -0.6334 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 -0.8569 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 0.2007 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 1.4976 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 1.7344 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -3.3265 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -3.6305 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -1.1510 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3598 0.5800 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 2.6031 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 2.8827 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 1.1678 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 1.9523 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -1.4503 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -1.8699 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 0.0173 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 2.3295 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 2.7473 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 5 2 0 13 4 1 0 14 13 1 0 14 1 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 3 1 0 23 3 1 0 24 7 1 0 25 8 1 0 26 9 1 0 27 10 1 0 28 11 1 0 29 15 1 0 30 17 1 0 31 18 1 0 32 19 1 0 33 20 1 0 34 21 1 0 M END > (2623) X36_3QTR_A_497 > (2623) -788086.9271981878 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.2369 -1.1697 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -1.7062 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -3.0277 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -0.7948 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -1.1749 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -0.1009 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 1.0343 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 1.9861 -0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 1.8550 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 0.7500 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -0.2474 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -2.3643 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 0.8301 -0.0195 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 0.1242 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 0.9623 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 0.6680 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 -0.6324 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 -0.8503 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 0.2108 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8637 1.5054 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 1.7367 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -3.3456 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -3.6436 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 1.1765 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 2.6706 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 0.6735 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.1331 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 1.9453 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -1.4522 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 -1.8617 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4159 0.0317 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 2.3400 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 2.7477 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 6 1 0 11 10 2 0 12 5 2 0 13 4 1 0 14 13 1 0 14 1 2 0 15 14 1 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 3 1 0 23 3 1 0 24 7 1 0 25 9 1 0 26 10 1 0 27 11 1 0 28 15 1 0 29 17 1 0 30 18 1 0 31 19 1 0 32 20 1 0 33 21 1 0 M END > (2624) X3A_3QTW_A_451 > (2624) -798156.2503846197 $$$$ RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.1873 1.2711 0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.8828 -0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 3.1713 0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 -0.3233 1.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 1.0041 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 1.8593 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.0042 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -0.6501 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 1.4553 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 0.4513 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0105 0.7823 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0440 -0.1116 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0429 -1.3416 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 -1.6450 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -0.7745 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -1.7454 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -1.5705 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -0.3067 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 0.7851 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 0.6211 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 2.6555 0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 1.2657 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 -1.1626 -0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 -2.8332 1.0103 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -0.6278 -0.1324 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -0.0922 -0.0763 S 0 0 0 0 0 6 0 0 0 0 0 0 0.4477 -1.8425 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 3.5416 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 3.7539 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 0.5101 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 -1.1125 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0088 1.7483 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 0.1497 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8398 -2.0542 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -1.0480 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -2.7277 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -2.3943 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 1.7559 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 1.4557 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 6 3 1 0 6 1 1 0 7 2 1 0 7 1 2 0 8 2 1 0 9 5 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 16 8 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 8 1 0 21 9 2 0 24 14 1 0 25 7 1 0 25 5 1 0 26 18 1 0 26 23 2 0 26 22 2 0 26 4 1 0 27 2 1 0 28 3 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 11 1 0 33 12 1 0 34 13 1 0 35 15 1 0 36 16 1 0 37 17 1 0 38 19 1 0 39 20 1 0 M END > (2625) X42_3QTZ_A_453 > (2625) -1229531.991811104 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 0.2863 1.4801 -0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 2.1294 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 3.4111 -0.7288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.3655 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 1.8949 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 0.9850 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 -0.3139 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -1.0966 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 -0.6086 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6629 0.6940 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 1.4869 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 3.0864 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -0.2560 0.3265 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 0.2460 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -0.6726 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -0.5356 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 -2.4490 -0.5488 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 -3.1066 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -2.8490 -1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 0.6674 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 0.7367 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.3813 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -1.5782 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -1.6584 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -0.2925 0.0440 S 0 0 0 0 0 6 0 0 0 0 0 0 7.5632 -1.3098 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 1.0693 0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1992 -0.7372 -1.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 3.8386 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 3.9288 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -0.7278 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5625 -1.2508 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4696 1.0929 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 2.5099 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.5901 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 1.5250 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.6544 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -2.4238 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -2.5872 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 -1.5810 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 0.0113 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 5 2 0 13 4 2 0 14 13 1 0 14 1 1 0 15 14 2 0 16 15 1 0 17 8 1 0 18 17 1 0 19 17 1 0 20 16 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 16 1 0 25 22 1 0 26 25 2 0 27 25 2 0 28 25 1 0 29 3 1 0 30 3 1 0 31 7 1 0 32 9 1 0 33 10 1 0 34 11 1 0 35 15 1 0 36 20 1 0 37 21 1 0 38 23 1 0 39 24 1 0 40 28 1 0 41 28 1 0 M CHG 4 13 1 15 1 18 -1 19 -1 M END > (2626) X43_3QTX_A_299 > (2626) -1295629.7533215182 $$$$ RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 3.4859 -2.7469 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 2.9588 1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -4.1547 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -2.1292 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.9594 -0.8291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.6026 2.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -0.8368 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 3.9629 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -0.2693 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 -1.6062 -0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -1.0194 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -2.3211 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 -2.8842 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 -4.9695 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 1.1484 -0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8996 1.8700 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 2.9414 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 3.9525 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 1.0815 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 1.6221 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 1.5457 -2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 0.9411 -2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 0.3981 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 0.4676 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -0.2326 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -0.0632 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 -0.6709 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8524 -1.4282 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -1.0283 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -3.0632 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -3.6346 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -2.0426 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -0.2406 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 3.7840 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 4.4290 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -0.6023 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -2.8824 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -4.5483 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -5.1308 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -5.9231 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 4.9435 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 3.6898 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.9551 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 2.0954 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 1.9680 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 0.9073 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 0.0370 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 0.5509 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -0.5544 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 -1.9162 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -1.2222 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 7 4 2 0 9 7 1 0 11 9 2 0 12 11 1 0 13 12 2 0 13 4 1 0 13 3 1 0 14 3 1 0 15 9 1 1 15 5 1 0 16 15 1 0 16 6 2 0 16 2 1 0 17 8 1 0 17 5 2 0 17 2 1 0 18 2 1 0 19 15 1 0 20 19 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 19 1 0 25 23 1 0 26 25 1 0 27 26 2 0 28 10 2 0 28 27 1 0 29 10 1 0 29 25 2 0 30 1 1 0 31 1 1 0 32 1 1 0 33 7 1 0 34 8 1 0 35 8 1 0 36 11 1 0 37 12 1 0 38 14 1 0 39 14 1 0 40 14 1 0 41 18 1 0 42 18 1 0 43 18 1 0 44 20 1 0 45 21 1 0 46 22 1 0 47 24 1 0 48 26 1 0 49 27 1 0 50 28 1 0 51 29 1 0 M END > (2627) X45_3INF_A_1 > (2627) -790695.0412318627 $$$$ RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 4.8411 -1.8561 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 1.1546 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.8608 0.2133 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -0.6747 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 2.9952 0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 0.2791 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -0.9643 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 2.3145 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 -1.1169 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -2.0635 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.5560 -1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 0.6280 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 0.0512 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 1.1232 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.7540 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 1.6753 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -0.1381 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -0.6549 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 0.6494 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 0.8833 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9639 -0.1655 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4845 -1.4639 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 -1.7111 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 -2.5879 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 3.2994 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 3.6175 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 1.2120 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -1.9483 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 -1.2764 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -2.9718 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 0.5126 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 0.7644 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 1.5059 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 1.4594 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 1.8975 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0220 0.0259 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1674 -2.2891 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 -2.7251 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 6 4 1 0 10 9 2 0 10 1 1 0 11 4 1 0 12 11 1 0 13 9 1 0 13 6 2 0 14 13 1 0 14 8 1 0 15 14 2 0 15 3 1 0 16 15 1 0 16 5 1 0 16 2 2 0 17 7 1 0 17 3 2 0 17 2 1 0 18 7 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 5 1 0 26 5 1 0 27 6 1 0 28 7 1 0 29 9 1 0 30 10 1 0 31 12 1 0 32 12 1 0 33 12 1 0 34 19 1 0 35 20 1 0 36 21 1 0 37 22 1 0 38 23 1 0 M CHG 2 3 1 8 -1 M END > (2628) X46_3QTS_A_299 > (2628) -859998.2334490279 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0586 1.2923 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -0.8055 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 3.1614 -0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -0.4307 -1.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -0.9145 -1.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.0498 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 1.8741 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.0551 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.5828 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 1.4205 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 0.3378 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -0.7847 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 -1.7892 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 -1.6719 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 -0.5533 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 0.4420 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -1.6610 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -1.4956 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -0.2579 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.8172 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.6624 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 2.5641 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -1.0707 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 1.3179 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -2.0193 -2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 0.0868 -2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -0.5398 0.6822 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7308 -0.0598 -0.0156 S 0 0 0 0 0 6 0 0 0 0 0 0 0.6186 -1.7444 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 3.4678 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 3.6429 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4896 -1.2347 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2255 0.3608 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -2.6392 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3005 -2.4450 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 -0.4544 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 1.3128 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 -2.6226 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -2.3056 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 1.7693 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 1.4848 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 7 3 1 0 7 1 1 0 8 2 1 0 8 1 2 0 9 2 1 0 10 6 1 0 11 10 1 0 12 11 2 0 12 5 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 9 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 9 1 0 22 10 2 0 25 5 2 0 26 5 1 0 27 8 1 0 27 6 1 0 28 19 1 0 28 24 2 0 28 23 2 0 28 4 1 0 29 2 1 0 30 3 1 0 31 3 1 0 32 4 1 0 33 4 1 0 34 13 1 0 35 14 1 0 36 15 1 0 37 16 1 0 38 17 1 0 39 18 1 0 40 20 1 0 41 21 1 0 M CHG 2 5 1 26 -1 M END > (2629) X64_3QXP_A_300 > (2629) -1295629.920592013 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -0.3718 1.0481 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 -1.0874 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -0.0050 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 2.9205 0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 0.0469 1.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 0.6820 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 1.5915 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -0.2414 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -0.7878 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 1.0504 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 -1.8567 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -1.6153 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 -0.3118 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.7541 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 0.5237 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 0.0081 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3394 1.1812 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 1.1179 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3831 -0.0975 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6213 -1.2507 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -1.2237 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 2.2294 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9050 -1.1451 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4795 1.2964 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 -2.4510 0.0270 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -0.9452 0.0414 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 -0.0058 -0.0823 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.1599 -2.0715 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -0.9274 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 3.2482 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 3.5190 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1551 -0.6723 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8251 0.9575 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 -2.8713 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -2.4193 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 1.7552 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 1.3367 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 2.1315 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 2.0336 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4589 -0.1609 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -2.1504 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 7 4 1 0 7 1 1 0 8 2 1 0 8 1 2 0 9 2 1 0 10 6 1 0 10 3 1 0 11 9 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 9 1 0 16 3 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 16 1 0 22 10 2 0 25 20 1 0 26 8 1 0 26 6 1 0 27 24 2 0 27 23 2 0 27 13 1 0 27 5 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 4 1 0 32 5 1 0 33 5 1 0 34 11 1 0 35 12 1 0 36 14 1 0 37 15 1 0 38 17 1 0 39 18 1 0 40 19 1 0 41 21 1 0 M END > (2630) X6B_3R9D_A_590 > (2630) -1264302.2264031535 $$$$ RDKit 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.0544 1.8711 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.8215 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -0.0302 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 0.8684 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 1.8229 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 1.9162 -0.7642 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4082 2.8390 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 0.4732 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -0.1395 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6200 -1.3924 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -1.6377 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.1292 0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -3.0326 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -2.2459 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -1.4052 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -0.5628 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -2.2302 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.3932 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -0.5421 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 0.3557 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 0.3548 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 1.2863 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 1.8816 -0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 1.3082 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 2.8649 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 1.6598 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 1.8427 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 1.4441 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 2.7907 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 2.2729 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 2.5536 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -0.0870 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 0.4519 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -0.3730 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -1.7115 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -3.3888 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -3.8729 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -1.4095 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.0859 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -2.8718 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -1.3820 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 1.4734 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 1.6162 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 8 1 0 9 4 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 16 2 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 23 1 0 24 20 2 0 25 1 1 0 26 1 1 0 27 1 1 0 28 5 1 0 29 5 1 0 6 30 1 6 31 7 1 0 32 8 1 0 33 8 1 0 9 34 1 1 35 12 1 0 36 13 1 0 37 13 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 42 22 1 0 43 24 1 0 M END > (2631) X6C_4BKS_L_1206 > (2631) -706078.2382570177 $$$$ RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 4.8004 1.3353 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 2.1123 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 0.7023 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 2.2509 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 0.8384 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 1.7490 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 1.7143 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 1.6837 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 1.6900 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 1.6129 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.7109 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 1.6223 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -1.4141 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -1.9640 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -1.4657 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -1.1895 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -2.1714 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 1.4037 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 0.1864 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -1.1221 1.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -2.3549 -1.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -1.9922 -1.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -1.6313 0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -2.5818 -0.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -0.6988 2.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 2.0522 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 -1.2619 -0.3249 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 1.2287 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 2.6150 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 0.1030 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 2.8736 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 0.3205 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 1.7506 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 1.7407 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 1.6779 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 1.6786 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 0.1900 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 0.0318 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 -2.3398 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -1.5043 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -2.1761 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -2.8398 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 8 6 2 0 9 7 1 0 10 5 1 0 10 4 2 0 11 10 1 0 11 7 2 0 11 6 1 0 12 9 2 0 12 8 1 0 14 13 2 0 16 13 1 0 18 12 1 0 19 18 1 0 20 15 2 0 20 13 1 0 21 17 2 0 21 14 1 0 22 15 1 0 22 14 1 0 23 17 1 0 23 16 1 0 24 17 1 0 25 16 2 0 26 18 2 0 27 19 1 0 27 15 1 0 28 1 1 0 29 2 1 0 30 3 1 0 31 4 1 0 32 5 1 0 33 6 1 0 34 7 1 0 35 8 1 0 36 9 1 0 37 19 1 0 38 19 1 0 39 22 1 0 40 23 1 0 41 24 1 0 42 24 1 0 M END > (2632) X6L_4CWB_A_1163 > (2632) -976646.9735004407 $$$$ RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 0.2975 -0.8217 1.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -1.2075 -0.4472 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 0.4002 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.2873 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 0.1478 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 0.2742 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 1.5555 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 2.6622 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 2.5351 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -1.1842 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -0.8363 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -0.5251 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 0.1080 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 0.0771 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -0.5545 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -0.8608 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -2.2381 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.7025 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -2.1071 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -0.3918 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 1.1948 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 1.6739 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 3.6346 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 3.4012 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.1289 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -1.8380 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 0.3957 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 0.3399 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.8002 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -1.3502 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 5 1 0 10 2 1 0 11 1 1 0 12 11 1 0 13 12 1 0 13 3 2 0 14 3 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 10 2 0 18 1 1 0 19 2 1 0 20 2 1 0 21 4 1 0 22 7 1 0 23 8 1 0 24 9 1 0 25 11 1 0 26 11 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 M END > (2633) X76_3R1Y_A_488 > (2633) -466386.8647455031 $$$$ RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 -4.7635 -1.5445 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.5166 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -1.6346 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.6023 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 -0.5709 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 0.7421 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 0.4786 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -0.4605 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -0.5003 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 0.8134 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -0.3899 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8697 0.4454 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 2.0739 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 2.0651 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 0.8641 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 -1.3416 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 3.3374 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 0.6784 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -0.6613 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -0.3281 -0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -2.5291 -0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 1.4270 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2658 -2.3308 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 -2.2709 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -2.5745 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -2.5032 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 -0.5976 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 1.6420 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 1.2659 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.9781 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 3.5187 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 3.2860 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 4.1764 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 -1.0606 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5045 1.2860 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 3 2 0 5 1 1 0 8 6 2 0 8 3 1 0 9 8 1 0 9 7 2 0 9 2 1 0 10 6 1 0 11 10 2 0 11 4 1 0 12 5 2 0 12 7 1 0 14 13 2 0 14 10 1 0 15 13 1 0 17 14 1 0 18 15 2 0 19 18 1 0 19 16 1 0 20 16 1 0 20 15 1 0 20 11 1 0 21 16 2 0 22 12 1 0 23 1 1 0 24 2 1 0 25 3 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 13 1 0 31 17 1 0 32 17 1 0 33 17 1 0 34 19 1 0 35 22 1 0 M END > (2634) X8I_2X8I_A_1270 > (2634) -609346.9506682514 $$$$ RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -3.0680 -0.9420 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -0.1944 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 0.9187 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0081 1.4182 0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 0.5471 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4977 1.7481 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -0.5457 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4980 -1.7463 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -0.9187 0.4613 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0058 -1.4197 -0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 0.1936 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 0.9413 -0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -1.4941 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 0.2712 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -0.8239 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.7466 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.7390 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.2180 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 2.2049 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -0.2157 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -2.2041 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -1.7461 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -0.7412 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.2729 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.8230 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 1.4945 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 1 1 0 14 2 1 0 15 2 1 0 3 16 1 6 17 4 1 0 5 18 1 6 19 6 1 0 7 20 1 1 21 8 1 0 9 22 1 1 23 10 1 0 24 11 1 0 25 11 1 0 26 12 1 0 M END > (2635) X9X_4WT7_B_401 > (2635) -432258.76045597036 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.1561 -1.5727 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.3461 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 0.7330 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 0.6452 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 -0.5490 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -1.7782 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -2.9040 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -0.8421 0.4535 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.5093 -1.2092 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 1.2688 0.8019 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.0019 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.2919 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 1.1662 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.1320 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.8965 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 1.9798 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -0.7281 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 0.7586 0.3982 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.2282 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 0.0933 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 0.2583 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -2.4080 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 1.8178 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -2.2446 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 2.1164 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.9543 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 1.5261 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 2.8644 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 2.6175 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 2.4333 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 -1.5262 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 -1.0185 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 13 11 2 0 14 12 1 0 16 15 1 0 16 4 1 0 17 5 1 0 18 17 1 0 18 15 1 0 19 12 2 0 19 11 1 0 19 2 1 0 20 14 2 0 20 13 1 0 21 20 1 0 21 10 1 0 21 9 1 0 21 8 1 0 22 1 1 0 23 11 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 17 1 0 M END > (2636) XAV_3KR8_A_1163 > (2636) -893182.4917019818 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.1552 1.5719 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 0.3450 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -0.7337 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -0.6450 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 0.5494 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.7781 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 2.9041 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 -0.4595 -1.2158 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 -1.2958 0.7645 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 0.8277 0.4981 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 1.2879 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -1.0025 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 1.1272 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 -1.1677 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -1.8944 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -1.9792 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 0.7292 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -0.7578 0.3981 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 0.2263 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -0.0970 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 -0.2584 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 2.4068 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 2.2393 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -1.8169 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 1.9475 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -2.1169 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -1.5222 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 -2.8621 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -2.6160 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -2.4345 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 1.5263 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 1.0216 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 13 11 2 0 14 12 1 0 16 15 1 0 16 4 1 0 17 5 1 0 18 17 1 0 18 15 1 0 19 12 2 0 19 11 1 0 19 2 1 0 20 14 2 0 20 13 1 0 21 10 1 0 21 9 1 0 21 8 1 0 21 20 1 0 22 1 1 0 23 11 1 0 24 12 1 0 25 13 1 0 26 14 1 0 27 15 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 17 1 0 M END > (2637) XAV_3UH4_A_1 > (2637) -893182.7450335684 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9337 -1.3535 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -0.2764 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 0.9101 -0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 1.0837 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 0.0844 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 0.3067 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -0.7677 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 1.5666 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 1.6304 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 0.5728 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.5928 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -1.6929 -0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -1.1679 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -2.3086 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.3629 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 2.0660 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 2.4414 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 2.5663 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -1.5665 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -2.5517 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -1.9647 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 7 1 0 12 11 1 0 13 5 2 0 13 1 1 0 14 1 1 0 15 2 1 0 16 4 1 0 17 8 1 0 18 9 1 0 19 12 1 0 20 12 1 0 21 13 1 0 M END > (2638) XDK_2XDK_A_1226 > (2638) -355920.6656260447 $$$$ RDKit 3D 31 31 0 0 0 0 0 0 0 0999 V2000 3.6737 1.7653 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 1.2458 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -0.1077 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -0.6548 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -0.9021 -0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 0.0215 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -0.0578 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -1.2637 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -2.4296 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 -1.9904 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 1.0460 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 1.9732 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 0.9879 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 2.7302 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 1.0729 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 1.8834 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 1.9651 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 1.1556 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -0.8249 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -0.0105 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -1.5946 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 0.0604 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 0.8775 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -1.5476 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -1.0514 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -2.7553 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -3.2714 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -1.6856 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -2.8190 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 1.7997 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 0.4040 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 11 7 1 0 12 11 2 0 13 11 1 0 14 1 1 0 15 1 1 0 16 1 1 0 17 2 1 0 18 2 1 0 19 3 1 0 20 3 1 0 21 4 1 0 22 4 1 0 23 6 1 0 24 8 1 0 25 8 1 0 26 9 1 0 27 9 1 0 28 10 1 0 29 10 1 0 30 13 1 0 31 13 1 0 M END > (2639) XEN_5CPO_B_401 > (2639) -362099.110767148 $$$$ RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 0.3501 -3.2477 -0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -1.9727 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -1.7108 -0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -0.4261 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 -0.2156 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 1.0504 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 2.1508 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 1.9748 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.6981 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 0.4144 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 1.1335 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -0.9293 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -1.0060 0.7504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 0.2404 1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 0.5332 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 1.0814 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 0.0472 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8347 0.6147 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -3.4611 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -3.9760 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -1.0755 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 1.1983 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 3.1413 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 2.8224 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 2.1791 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 1.2601 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -0.4014 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 1.9669 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 1.3877 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -0.8243 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -0.2866 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 1.4690 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 -0.1375 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 0.9395 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 11 10 2 0 12 10 1 0 12 2 1 0 13 12 2 0 14 13 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 1 1 0 20 1 1 0 21 5 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 11 1 0 26 15 1 0 27 15 1 0 28 16 1 0 29 16 1 0 30 17 1 0 31 17 1 0 32 18 1 0 33 18 1 0 34 18 1 0 M END > (2640) XG1_4QC0_A_910 > (2640) -478589.80734766525 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -6.9853 -1.8323 -0.9691 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 -1.1523 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 -1.2830 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 -0.5862 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -0.3321 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 0.3629 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 1.1937 -1.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 0.2399 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 0.9608 1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 0.9205 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.0610 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 1.8497 1.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 1.7584 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 2.5265 0.9373 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 2.1161 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 1.0832 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 0.7798 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -0.1394 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.4550 -1.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 0.6536 -1.2962 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1140 -0.0569 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 0.1590 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -1.3734 0.5294 S 0 0 0 0 0 6 0 0 0 0 0 0 2.8647 -1.0369 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -2.2313 -0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -2.1767 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 -1.9252 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 -0.6693 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 -0.2275 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 3.3093 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.9503 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 -0.5011 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 1.7363 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 0.2834 -3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.1587 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -1.1302 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 0.8705 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 -0.0604 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -1.4770 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 -3.0531 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -2.4621 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 5 2 0 7 6 1 0 8 6 1 0 8 4 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 13 1 0 18 17 2 0 18 11 1 0 19 16 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 24 23 2 0 25 23 2 0 26 23 1 0 27 3 1 0 28 4 1 0 29 5 1 0 30 14 1 0 31 18 1 0 32 19 1 0 20 33 1 6 34 21 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 39 26 1 0 40 26 1 0 41 26 1 0 M END > (2641) XI2_3FMM_A_361 > (2641) -1053493.1241457476 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.8682 0.8520 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -0.3204 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -1.3489 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -0.7748 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -1.3029 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 0.9759 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 1.5085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -0.5099 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 0.7174 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -2.3326 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -2.3691 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -0.7722 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 1.6388 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 2.5726 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -1.0862 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -1.0893 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 1.4111 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 9 1 1 0 10 2 1 0 11 10 1 0 12 3 1 0 13 5 1 0 14 6 1 0 15 7 1 0 16 8 1 0 17 10 1 0 18 10 1 0 19 11 1 0 M END > (2642) XIY_2XIY_A_1307 > (2642) -310460.12001784967 $$$$ RDKit 3D 47 49 0 0 0 0 0 0 0 0999 V2000 1.2523 -2.0904 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -1.3801 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -2.3044 -0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9056 -1.6800 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -2.7939 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -3.5038 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -2.5700 0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5720 -3.2302 0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -2.5264 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -1.2031 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -3.1515 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 -2.4514 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 -1.1283 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 -0.4908 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 0.9637 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 1.4943 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 1.8247 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 3.1877 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 3.7075 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 2.8626 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 3.4274 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 2.7469 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 3.4356 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 2.5651 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 4.6286 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -2.9505 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 -1.4175 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -0.4947 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -1.0474 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -3.1717 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 3.0514 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 -1.3713 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -0.8596 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -1.9364 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -3.4653 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -3.8310 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -4.3887 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -1.6969 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -4.1985 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -4.2261 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -0.5935 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 0.8059 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 1.4342 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 3.8496 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 4.7723 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 4.5071 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 1.6723 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 10 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 16 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 1 0 25 23 2 0 26 1 1 0 27 1 1 0 28 2 1 0 29 2 1 0 3 30 1 6 31 24 1 0 32 4 1 0 33 4 1 0 34 5 1 0 35 5 1 0 36 6 1 0 37 6 1 0 7 38 1 1 39 8 1 0 40 11 1 0 41 13 1 0 42 16 1 0 43 17 1 0 44 18 1 0 45 19 1 0 46 21 1 0 47 22 1 0 M END > (2643) XJ1_2XJ1_A_1307 > (2643) -694980.228874374 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.8988 0.3151 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.2067 0.2506 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0043 1.5659 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 1.3427 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -0.7221 -0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7427 -2.0558 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.0409 0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9456 -0.4957 1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -0.2805 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 0.3164 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -0.5684 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.1601 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 2.0545 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 2.2145 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -0.6864 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -2.1232 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.2859 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 0.1158 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -1.3518 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 1.2661 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 6 5 1 0 7 5 1 0 7 4 1 0 7 8 1 1 9 7 1 0 10 9 1 0 11 1 1 0 2 12 1 1 13 3 1 0 14 3 1 0 5 15 1 6 16 6 1 0 17 8 1 0 18 9 1 0 19 9 1 0 20 10 1 0 M END > (2644) XLF_3CTP_A_401 > (2644) -359587.4054359373 $$$$ RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0880 0.1127 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.2581 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.1317 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 1.1598 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -1.2291 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -0.0806 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 2.3080 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -2.4250 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -0.2109 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -1.3439 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 0.1971 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.8610 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 0.6082 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 2.2349 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -2.0208 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -0.1764 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 2.1014 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -3.1327 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -0.4996 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.2124 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.0166 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 0.0951 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 1.5785 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 5 1 0 6 4 2 0 7 4 1 0 8 5 1 0 10 9 2 0 11 9 1 0 11 1 1 0 12 9 1 0 13 12 1 0 14 2 1 0 15 3 1 0 16 6 1 0 17 7 1 0 18 8 1 0 19 11 1 0 20 11 1 0 21 13 1 0 22 13 1 0 23 13 1 0 M END > (2645) XQI_2YE2_A_1225 > (2645) -408091.2463815986 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 -0.2173 1.1084 1.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 1.0245 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 1.0338 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 2.2776 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 2.3743 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 1.2264 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -0.0083 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -0.1275 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -1.3749 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -1.6511 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -1.3694 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -1.6741 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 -0.7824 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -2.2749 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -2.5651 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -2.2478 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -2.4251 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -1.1672 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 0.0387 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -1.0378 -1.1257 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 0.1959 -1.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 0.9177 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 2.3694 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 3.0212 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 3.1949 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 3.1592 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 3.3385 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 1.2966 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -0.9094 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -1.4357 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -0.6405 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -2.5000 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -3.0209 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -3.1345 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -2.7796 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.1715 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 2.7821 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 3.8598 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 2.3839 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.6730 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 4.1561 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 11 1 0 14 10 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 16 1 0 18 17 1 0 19 18 1 0 20 18 1 0 21 20 2 0 22 21 1 0 22 19 2 0 23 22 1 0 24 23 1 0 25 24 1 0 25 23 1 0 26 4 1 0 27 5 1 0 28 6 1 0 29 7 1 0 30 12 1 0 31 13 1 0 32 14 1 0 33 15 1 0 34 17 1 0 35 17 1 0 36 19 1 0 37 23 1 0 38 24 1 0 39 24 1 0 40 25 1 0 41 25 1 0 M END > (2646) XTV_5UGU_A_302 > (2646) -692643.2925763706 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -5.0848 -0.2893 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -1.8052 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -1.5295 0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.7242 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 1.7033 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 0.1393 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.2304 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 0.5437 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.1298 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -0.9100 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.9896 -0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -0.1667 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 0.7498 0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 0.8306 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 0.0214 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 1.3002 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 2.0764 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 0.6494 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.5718 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 -1.0675 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -1.6037 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.3322 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -0.9588 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -1.4256 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -0.0911 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 2.3099 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -1.1364 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 0.8754 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.8290 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 1.5867 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 1.5939 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 2.9796 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 4 1 0 7 6 2 0 8 7 1 0 8 5 2 0 9 8 1 0 10 2 1 0 11 10 2 0 12 11 1 0 12 1 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 15 9 1 0 16 6 1 0 17 16 2 0 17 5 1 0 18 1 1 0 19 1 1 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 4 1 0 26 5 1 0 27 7 1 0 28 9 1 0 29 9 1 0 30 14 1 0 31 16 1 0 32 17 1 0 M END > (2647) XX8_4N4D_B_201 > (2647) -467140.97592409793 $$$$ RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9520 0.5747 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -0.2465 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -0.3574 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 1.0176 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 0.1062 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.1394 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -1.3928 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -1.2796 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -0.9185 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 1.2224 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -1.4016 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 1.8880 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 2.1039 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -2.3680 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -2.1485 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 1 2 0 4 2 2 0 6 4 1 0 7 2 1 0 8 7 2 0 9 8 1 0 9 6 2 0 9 5 1 0 10 5 2 0 11 5 1 0 12 3 1 0 13 4 1 0 14 6 1 0 15 7 1 0 16 8 1 0 M CHG 2 5 1 11 -1 M END > (2648) XXH_4KJX_B_305 > (2648) -345413.2322396481 $$$$ RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.7434 -0.3021 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 0.8072 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 0.5230 -0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5322 0.0993 -1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 1.6866 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 1.1414 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -0.2562 0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0232 -0.8469 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -0.5713 0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1985 -1.8723 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -1.0846 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 1.0472 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.6479 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -0.3633 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 2.4210 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 2.1777 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -0.6280 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -0.4646 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -0.4041 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -2.1722 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 1 0 9 3 1 0 10 9 1 0 11 1 1 0 12 2 1 0 13 2 1 0 14 4 1 0 15 5 1 0 16 5 1 0 7 17 1 1 18 8 1 0 9 19 1 1 20 10 1 0 M END > (2649) XXM_5IBQ_A_401 > (2649) -359590.71317736595 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.7764 2.2128 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 1.7967 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 0.2804 1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4709 -0.4448 1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -1.2868 0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3992 -1.1863 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.1947 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -1.8359 0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -0.4998 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 0.4743 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 1.7214 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 1.9921 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 1.1713 -0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -0.0783 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 0.2063 -0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -0.8996 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9854 -2.0349 -1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -0.3054 -0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7364 0.5887 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.8780 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 2.0604 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 2.3267 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 0.1101 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -2.3395 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -3.1907 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 3.0160 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 0.9466 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 -0.7245 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -0.1192 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.8079 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.1292 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 1.3908 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 14 6 1 0 15 10 1 0 16 5 1 0 17 16 1 0 18 16 1 0 18 3 1 0 19 18 1 0 20 1 1 0 21 2 1 0 22 2 1 0 3 23 1 1 5 24 1 1 25 7 1 0 26 12 1 0 27 15 1 0 28 15 1 0 16 29 1 6 30 17 1 0 18 31 1 1 32 19 1 0 M END > (2650) XYA_1PR6_C_1247 > (2650) -605054.4597141835 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.4925 -3.1566 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -1.6962 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -1.2852 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -0.8552 0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.2103 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -0.1253 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -0.1533 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 0.7382 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 1.9826 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.2335 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -0.9303 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -1.1798 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -2.2810 -1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 1.0040 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 2.3425 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 3.1744 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 2.6902 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 1.3569 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.5189 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -3.7168 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -3.5196 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -3.3054 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -2.2222 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 1.9460 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 2.8583 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 2.0932 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 0.6223 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -2.7685 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 2.7164 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 4.2179 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 3.3669 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 0.9778 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 6 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 19 4 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 5 1 0 24 9 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 13 1 0 29 15 1 0 30 16 1 0 31 17 1 0 32 18 1 0 M END > (2651) XZ8_4TS8_A_1203 > (2651) -537542.8779367193 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -2.4923 -3.1562 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -1.6963 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -1.2857 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -0.8553 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -1.2103 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -0.1253 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -0.1533 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 0.7381 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 1.9825 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.2335 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -0.9303 0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -1.1797 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.2809 1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.0040 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 2.3427 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 3.1746 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 2.6903 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 1.3568 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.5189 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -3.3028 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -3.5213 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -3.7163 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -2.2222 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 2.0926 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 2.8583 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 1.9466 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 0.6221 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -2.7683 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 2.7165 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 4.2181 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 3.3670 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 0.9778 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 6 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 19 4 1 0 20 1 1 0 21 1 1 0 22 1 1 0 23 5 1 0 24 9 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 13 1 0 29 15 1 0 30 16 1 0 31 17 1 0 32 18 1 0 M END > (2652) XZ8_5D7X_A_802 > (2652) -537543.8143744066 $$$$ RDKit 3D 44 47 0 0 0 0 0 0 0 0999 V2000 -0.8854 0.6552 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 0.4861 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -0.6284 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -1.8848 0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8080 -2.3784 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -1.3681 -1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 -1.3079 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -2.6460 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -2.9637 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.9817 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -0.6496 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -0.3061 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 0.9399 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 0.6556 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 1.7186 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 3.0052 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 2.3023 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -1.5037 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -0.0676 1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -0.6959 -1.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 3.2530 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 2.6028 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.6698 0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 1.7021 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 0.2713 3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.5667 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -0.3731 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -0.7303 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 -2.7174 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -2.7846 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -3.2050 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 -0.6039 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.9177 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -3.4214 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -3.9970 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -2.2775 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 0.1251 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 1.4694 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 1.8738 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 2.9227 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 3.8560 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 -1.8201 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -1.9524 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 4.2033 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 13 1 0 18 4 1 0 19 18 1 0 19 2 1 0 19 1 1 0 20 14 1 0 20 7 1 0 20 6 1 0 21 17 1 0 21 16 1 0 22 17 2 0 23 2 2 0 24 1 1 0 25 1 1 0 26 1 1 0 27 3 1 0 28 3 1 0 4 29 1 1 30 5 1 0 31 5 1 0 32 6 1 0 33 6 1 0 34 8 1 0 35 9 1 0 36 10 1 0 37 11 1 0 38 15 1 0 39 15 1 0 40 16 1 0 41 16 1 0 42 18 1 0 43 18 1 0 44 21 1 0 M END > (2653) Y17_6PS9_A_201 > (2653) -636312.2013667228 $$$$ RDKit 3D 41 44 0 0 0 0 0 0 0 0999 V2000 1.8470 -2.1855 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -3.1131 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -1.9847 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.8979 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -0.7851 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 1.0822 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 1.4132 -0.8375 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0051 1.9392 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 0.6956 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -0.3192 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 0.1733 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 1.2904 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 0.4224 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.9336 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 2.2962 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 3.1472 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 2.6625 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -3.2405 -0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 0.5308 -1.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.7325 1.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -2.3469 0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -1.4353 1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -4.0622 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -2.8963 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -1.8264 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -2.2629 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 2.0026 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 0.3852 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 2.1385 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 2.5790 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 2.5004 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -0.3225 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 0.9701 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 1.3793 3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3857 -0.5919 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 0.4477 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 0.2599 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 2.7208 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 4.2094 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 3.3399 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 -4.1347 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 1 1 0 5 4 2 0 5 3 1 0 7 6 1 0 8 7 1 0 11 10 1 0 11 7 1 0 13 12 2 0 13 4 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 2 1 0 18 1 1 0 19 12 1 0 19 6 1 0 19 5 1 0 20 10 1 0 20 9 1 0 20 8 1 0 21 1 2 0 22 10 2 0 23 2 1 0 24 2 1 0 25 3 1 0 26 3 1 0 27 6 1 0 28 6 1 0 7 29 1 6 30 8 1 0 31 8 1 0 32 9 1 0 33 9 1 0 34 9 1 0 35 11 1 0 36 11 1 0 37 14 1 0 38 15 1 0 39 16 1 0 40 17 1 0 41 18 1 0 M END > (2654) Y18_6PSB_A_201 > (2654) -611627.4281059527 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.0618 -0.8645 -0.7599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -1.7123 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -1.5031 -0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -0.2560 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 0.7456 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 0.3853 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 1.2344 -0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 1.8980 0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 1.6056 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 0.3168 0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 1.3516 -1.0412 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 1.4230 -1.4284 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 1.4493 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 0.2939 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7032 0.5511 1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.3662 1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6583 -1.0588 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1253 -1.1580 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1904 -2.0796 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -2.4865 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -2.7056 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 2.1785 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 0.9207 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 2.2841 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 2.4289 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 0.2494 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -1.0669 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -1.0626 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -0.6322 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -2.8582 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -2.4815 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 8 2 0 10 9 1 0 10 4 1 0 13 12 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 10 1 0 17 14 1 0 18 17 1 0 18 16 1 0 19 17 1 0 20 18 1 0 21 2 1 0 22 7 1 0 23 7 1 0 24 9 1 0 25 13 1 0 14 26 1 1 16 27 1 1 17 28 1 6 18 29 1 6 30 19 1 0 31 20 1 0 M END > (2655) Y3J_5FIU_A_1299 > (2655) -682449.581750878 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 2.6786 0.1921 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 1.3441 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 2.2410 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.9793 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 0.8312 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.0703 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -1.3198 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -1.5341 -0.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -0.6454 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 0.3715 -2.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -2.6253 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -3.3889 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -2.7701 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 -1.9309 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 -2.1341 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -0.8505 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 0.0470 -1.8899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 1.4944 -1.0493 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.8009 2.2623 -1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 2.0538 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 0.9755 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 0.9385 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 0.4111 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -0.0710 3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -0.0193 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 0.5025 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -0.5162 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 1.5427 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 3.1398 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 2.6717 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 0.6303 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -2.1984 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -1.2885 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.1266 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 0.6779 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -3.5594 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -0.4076 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.3316 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 0.3717 3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.4898 4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -0.3959 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 0.5492 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 16 9 2 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 2 0 21 18 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 26 25 2 0 26 21 1 0 27 1 1 0 28 2 1 0 29 3 1 0 30 4 1 0 31 5 1 0 32 7 1 0 33 7 1 0 34 10 1 0 35 10 1 0 36 13 1 0 37 17 1 0 38 22 1 0 39 23 1 0 40 24 1 0 41 25 1 0 42 26 1 0 M END > (2656) Y46_3ZLK_C_400 > (2656) -989256.9937922095 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 4.3989 0.7275 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -0.6318 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.5207 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.9800 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 0.3995 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 1.2957 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -1.6190 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.5764 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 0.6699 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 2.6196 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 1.7248 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -0.7466 0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5874 -2.7780 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -0.3085 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 0.0333 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 0.4491 -0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 0.2739 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.4947 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 0.2641 -2.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 0.7045 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 1.3848 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -1.0225 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -2.5830 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 2.9525 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 3.2713 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -1.8175 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 0.7411 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -0.9015 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 0.9781 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -0.1699 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -1.5515 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 6 1 0 11 9 2 0 12 8 1 0 13 7 2 0 14 12 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 19 15 2 0 20 17 2 0 21 1 1 0 22 2 1 0 23 3 1 0 24 10 1 0 25 10 1 0 12 26 1 6 27 14 1 0 28 14 1 0 29 16 1 0 30 18 1 0 31 18 1 0 M END > (2657) Y70_4TZU_A_504 > (2657) -607386.3540793849 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -4.4009 -0.7231 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 0.6365 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 1.5234 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 0.9804 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -0.3995 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -1.2937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 1.6174 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.5735 0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -0.6722 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 -2.6181 0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -1.7280 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 0.7429 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5839 2.7760 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 0.3013 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -0.0329 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -0.4461 -0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -0.2723 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 0.4919 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.2631 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -0.7006 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 -1.3790 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 1.0290 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 2.5861 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -2.9529 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -3.2682 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 1.8145 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.7496 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 0.8901 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -0.9724 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 0.1662 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 1.5497 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 5 1 0 10 6 1 0 11 9 2 0 12 8 1 0 13 7 2 0 14 12 1 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 14 1 0 19 15 2 0 20 17 2 0 21 1 1 0 22 2 1 0 23 3 1 0 24 10 1 0 25 10 1 0 12 26 1 6 27 14 1 0 28 14 1 0 29 16 1 0 30 18 1 0 31 18 1 0 M END > (2658) Y70_4V2Z_B_151 > (2658) -607386.4637826084 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.2559 -0.0295 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.3512 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 1.8632 0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 2.0401 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -0.5611 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -0.0741 -1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 -1.8248 -1.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -2.2295 -0.4174 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -0.8248 0.3377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 0.2033 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -0.5449 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.8208 1.1020 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.0254 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.8138 1.4510 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 1.2747 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 2.0381 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 3.3162 -0.3303 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 1.5206 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 2.3209 -0.6040 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 -1.4109 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 -1.5978 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 -1.0776 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -0.3580 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 -0.1710 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -0.6984 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 2.8743 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -2.4340 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8964 -1.8195 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 -2.1502 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -1.2166 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 0.3736 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 -0.5522 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 1 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 9 1 2 0 11 10 2 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 2 0 15 3 1 0 16 15 1 0 17 16 1 0 18 16 2 0 18 10 1 0 19 18 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 10 1 0 24 23 1 0 25 20 1 0 25 24 2 0 26 3 1 0 27 7 1 0 28 20 1 0 29 21 1 0 30 22 1 0 31 24 1 0 32 25 1 0 M END > (2659) Y9B_5MVC_A_403 > (2659) -1059859.8438662295 $$$$ RDKit 3D 34 33 0 0 0 0 0 0 0 0999 V2000 -2.7936 1.5516 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 1.3889 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 -0.0802 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -0.8881 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -0.9185 -1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -0.6675 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -0.5785 1.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -0.1226 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 0.8505 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 2.0307 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.6210 -0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -1.5392 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.6986 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 -1.0111 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 1.1735 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 1.9988 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 1.7879 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -1.9374 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -0.4713 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 0.0075 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -0.1221 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 -1.7170 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -1.0299 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 0.2039 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 0.3209 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 1.2364 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 2.6232 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 2.6818 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 0.8935 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -2.2771 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.7919 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.2921 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -2.7677 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -1.4139 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 8 3 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 8 1 0 13 12 1 0 14 13 1 0 15 1 1 0 16 2 1 0 17 2 1 0 18 4 1 0 19 4 1 0 20 5 1 0 21 6 1 0 22 6 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 9 1 0 27 10 1 0 28 10 1 0 29 11 1 0 30 12 1 0 31 12 1 0 32 13 1 0 33 13 1 0 34 14 1 0 M END > (2660) YES_3GOC_B_304 > (2660) -459074.8274541856 $$$$ RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 -5.3230 -0.0501 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 1.9601 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 2.4005 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 0.8629 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -0.3140 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 0.5892 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 1.5064 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.1304 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 0.1378 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.0095 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 1.9335 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.3733 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -2.1683 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 3.3939 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.3960 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 -1.1851 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -2.4848 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.7729 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -2.9227 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 0.1874 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 2.6796 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 3.4615 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 1.9303 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -1.3789 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -2.2696 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.2800 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.8777 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 3.8773 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 3.5421 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -1.9525 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -3.4111 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 1 1 0 6 1 2 0 7 5 2 0 7 2 1 0 8 3 1 0 9 8 2 0 9 5 1 0 10 7 1 0 10 4 2 0 12 11 2 0 12 8 1 0 13 11 1 0 15 12 1 0 16 13 2 0 17 10 1 0 17 6 1 0 18 16 1 0 18 14 1 0 19 14 1 0 19 13 1 0 19 9 1 0 20 14 2 0 21 1 1 0 22 2 1 0 23 3 1 0 24 4 1 0 25 5 1 0 26 6 1 0 27 11 1 0 28 15 1 0 29 15 1 0 30 15 1 0 31 17 1 0 32 18 1 0 M END > (2661) YEX_2YEX_A_1278 > (2661) -548250.989142042 $$$$ RDKit 3D 37 40 0 0 0 0 0 0 0 0999 V2000 1.6479 1.7161 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 2.9307 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 3.9818 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 3.8114 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 2.5976 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 1.5352 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 0.2517 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 0.0609 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 0.9430 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 2.1537 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 0.2096 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -1.1484 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -1.6746 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -1.9501 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.3227 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -1.9473 -0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0102 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -1.4222 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -0.6603 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -1.0617 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -2.2313 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -2.9993 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.6013 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 0.8989 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 3.0602 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 4.9318 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 4.6298 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 2.4685 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 0.7787 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 -2.6691 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9817 -1.1271 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -2.9440 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 0.2438 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -0.4614 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -2.5428 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -3.9114 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -3.1970 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 12 2 0 15 14 1 0 15 8 2 0 16 15 1 0 17 16 1 0 17 7 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 22 2 0 23 18 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 11 1 0 30 13 1 0 31 13 1 0 32 16 1 0 33 19 1 0 34 20 1 0 35 21 1 0 36 22 1 0 37 23 1 0 M END > (2662) YGL_4CM9_B_1270 > (2662) -620819.0189625727 $$$$ RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.3030 0.2457 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -0.5054 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.2629 -1.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -1.2265 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -0.5013 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 0.3415 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.0690 2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -0.4093 -1.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -1.8836 -0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -1.5340 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -0.7234 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -2.1111 0.1959 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.6750 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 0.3814 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.1935 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 0.4745 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.2763 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 1.9636 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 2.6066 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 2.5641 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 1.8470 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 0.8305 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -1.0752 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -0.0748 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -2.5030 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.3878 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -1.0229 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 0.7752 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.9993 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 3.1452 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 3.0641 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 1.8110 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 7 6 2 0 8 2 1 0 9 4 1 0 10 9 1 0 11 10 2 0 11 5 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 15 1 0 22 1 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 13 1 0 27 13 1 0 28 17 1 0 29 18 1 0 30 19 1 0 31 20 1 0 32 21 1 0 M END > (2663) YH1_4M5G_A_302 > (2663) -831549.9621880382 $$$$ RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 2.4381 1.1602 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 1.5621 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 0.9692 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.0666 -1.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -0.5144 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 0.0135 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 1.7861 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3055 1.4626 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 -1.5691 -1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -1.6368 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -0.7162 0.7987 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -2.8503 -0.2258 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.2277 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 -1.0226 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 -1.1575 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -0.0506 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 1.2170 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.3587 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 0.2430 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 2.3552 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 3.2759 -1.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.3588 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 1.1035 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 2.3987 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -2.1790 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -2.0080 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -3.0643 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -2.1400 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -0.1543 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 2.3416 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 0.3521 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 2 0 8 3 1 0 9 5 1 0 10 9 1 0 11 10 2 0 11 6 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 17 1 0 21 20 3 0 22 2 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 13 1 0 27 13 1 0 28 15 1 0 29 16 1 0 30 18 1 0 31 19 1 0 M END > (2664) YH2_5ETQ_A_204 > (2664) -818316.0966952171 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -4.0489 0.1591 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 0.2651 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 0.9922 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 1.9249 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 2.5835 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 3.5777 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 2.2616 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 1.3358 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 0.7164 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -0.4485 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -2.0831 -0.6697 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 -1.5742 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -2.1385 0.3417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -1.4861 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5472 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -0.6347 -1.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -1.6976 0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -0.9014 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -0.9722 1.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 0.0437 -0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 0.3234 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 1.1969 -2.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 2.1607 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 4.0555 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 4.3394 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 3.0581 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 2.7480 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 1.0995 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.0012 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 0.0358 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -0.6575 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -2.8828 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -0.5902 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -1.7635 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.6381 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 5 2 0 8 7 1 0 9 8 2 0 9 3 1 0 10 2 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 14 1 0 18 17 2 0 19 18 1 0 20 18 1 0 21 20 1 0 21 15 1 0 22 21 2 0 23 4 1 0 24 6 1 0 25 6 1 0 26 6 1 0 27 7 1 0 28 8 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 13 1 0 33 19 1 0 34 19 1 0 35 20 1 0 M END > (2665) YH3_4M5K_A_305 > (2665) -856237.820764965 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.7995 0.4739 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -0.2656 2.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 0.8055 1.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.4980 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.4201 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -2.0097 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -2.3444 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -2.0241 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 -2.8058 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 2.1165 -0.5047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 1.0019 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -1.0918 -1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 2.2075 -1.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 1.4657 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.2061 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.8228 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 0.9245 0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.7291 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 2.0837 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 -0.2895 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.9910 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -1.4105 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.1477 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -1.1810 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -2.8145 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -2.2811 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -2.2116 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 -2.8431 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -3.8234 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.6895 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 0.5864 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 1.5198 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 2.5593 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -0.5722 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -0.3746 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -0.6935 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 2 0 7 6 1 0 8 7 2 0 11 3 1 0 11 1 1 0 14 10 1 0 14 4 1 0 14 3 2 0 15 9 1 0 15 6 1 0 16 13 1 0 16 11 2 0 16 10 1 0 17 1 1 0 18 17 1 0 18 13 2 0 19 18 1 0 20 4 1 0 21 20 1 0 21 12 2 0 22 21 1 0 22 8 1 0 23 22 2 0 23 5 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 17 1 0 32 19 1 0 33 19 1 0 34 20 1 0 35 20 1 0 36 23 1 0 M END > (2666) YH5_4CRJ_A_1163 > (2666) -903467.3844428806 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -1.7997 0.4744 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -0.2643 -2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 0.8057 -1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 1.4974 -0.5176 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -1.4192 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -2.0085 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -2.3435 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -2.0237 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -2.8044 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 2.1152 0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 1.0018 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -1.0920 1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 2.2061 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 1.4652 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -2.2044 0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 1.8219 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 0.9245 -0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.7282 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 2.0821 1.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -0.2902 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.9912 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -1.4103 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -1.1473 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.1801 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -2.8132 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -2.2807 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -2.2101 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 -3.8218 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -2.8423 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 2.6881 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 0.5871 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 1.5181 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 2.5568 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 -0.3753 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -0.5735 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -0.6934 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 5 2 0 7 6 1 0 8 7 2 0 11 3 1 0 11 1 1 0 14 10 1 0 14 4 1 0 14 3 2 0 15 9 1 0 15 6 1 0 16 13 1 0 16 11 2 0 16 10 1 0 17 1 1 0 18 17 1 0 18 13 2 0 19 18 1 0 20 4 1 0 21 20 1 0 21 12 2 0 22 21 1 0 22 8 1 0 23 22 2 0 23 5 1 0 24 5 1 0 25 7 1 0 26 8 1 0 27 9 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 17 1 0 32 19 1 0 33 19 1 0 34 20 1 0 35 20 1 0 36 23 1 0 M END > (2667) YH5_4M5J_A_302 > (2667) -903462.856973882 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.6942 1.3019 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 0.1549 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.6270 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.3369 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -1.7089 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -2.2725 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -1.5238 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -2.0550 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -0.1386 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 0.4994 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.9074 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 2.6262 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 1.9839 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 0.6161 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 -2.3454 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 -3.3395 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 2.4211 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 3.7038 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 2.5637 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 0.0791 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 7 1 0 10 9 2 0 10 4 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 5 1 0 16 6 1 0 17 11 1 0 18 12 1 0 19 13 1 0 20 14 1 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (2668) YHX_4BNB_A_1203 > (2668) -427995.5711092668 $$$$ RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 4.0348 -0.1031 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -0.9828 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -1.0171 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.1821 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 0.6974 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 0.7391 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 0.4965 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.8365 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 2.0564 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -0.0994 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -0.8794 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -1.7640 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -3.1137 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -3.5782 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 3.1815 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -2.7103 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -1.3592 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 3.3027 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -0.2312 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 3.1371 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -1.6245 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -1.6843 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.3495 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 1.4270 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 0.5532 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -1.4000 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 -3.8285 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -4.6410 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 4.0230 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -3.0740 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 4.2259 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 3.3125 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 2.4585 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 3.0174 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 4.0626 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 2.3010 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 8 7 2 0 9 8 1 0 10 1 1 0 11 7 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 9 1 0 16 14 1 0 17 16 2 0 17 11 1 0 18 15 1 0 19 17 1 0 19 8 1 0 19 4 1 0 20 15 1 0 21 2 1 0 22 3 1 0 23 5 1 0 24 6 1 0 25 10 1 0 26 12 1 0 27 13 1 0 28 14 1 0 29 15 1 0 30 16 1 0 31 18 1 0 32 18 1 0 33 18 1 0 34 20 1 0 35 20 1 0 36 20 1 0 M END > (2669) YJD_2YJD_A_1498 > (2669) -552151.7151543207 $$$$ RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.1150 2.5318 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 1.2168 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.8148 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 2.0038 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 0.3995 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -0.5207 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.3112 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.3928 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -2.6409 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -3.0326 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -2.1695 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.9176 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 0.9398 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 0.1208 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 -1.2040 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -1.7271 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -0.9300 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6212 -2.0157 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.0274 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 2.2203 0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 2.5901 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.1490 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 1.4387 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0860 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -3.3107 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -4.0092 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -2.4716 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -0.2484 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 0.5542 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 -2.7512 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 -1.3385 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 -1.5263 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.7059 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 2 1 0 6 3 1 0 7 4 1 0 8 6 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 5 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 5 1 0 18 15 1 0 19 4 1 0 19 1 1 0 20 13 1 0 21 7 1 0 22 7 1 0 23 7 1 0 24 8 1 0 25 9 1 0 26 10 1 0 27 11 1 0 28 12 1 0 29 14 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 20 1 0 M END > (2670) YJW_2YK2_A_1224 > (2670) -563845.6246558608 $$$$ RDKit 3D 37 41 0 0 0 0 0 0 0 0999 V2000 1.3674 3.2075 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 3.3932 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.9592 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 2.3159 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 1.4196 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 1.1875 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 -0.6953 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 0.8829 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 1.0723 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 0.5054 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -0.5794 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -0.7588 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -0.5431 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -0.2416 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -1.2862 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -2.7894 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -3.2559 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 -2.5667 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 0.1763 -0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 0.3661 0.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -1.3392 -0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -1.1429 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 -0.5301 0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 4.0516 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 4.3798 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 1.8416 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 2.4278 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 2.2559 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9384 1.8524 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 -1.4970 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -3.1347 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -3.2019 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -2.9905 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -4.3372 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.8280 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -2.8423 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 0.9350 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 6 5 2 0 8 3 2 0 9 8 1 0 9 4 2 0 10 5 1 0 11 10 2 0 11 7 1 0 13 8 1 0 14 9 1 0 15 13 2 0 15 12 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 7 2 0 19 6 1 0 20 12 1 0 20 10 1 0 21 12 2 0 21 11 1 0 22 18 1 0 22 14 1 0 22 13 1 0 23 14 2 0 24 1 1 0 25 2 1 0 26 3 1 0 27 4 1 0 28 5 1 0 29 6 1 0 30 7 1 0 31 16 1 0 32 16 1 0 33 17 1 0 34 17 1 0 35 18 1 0 36 18 1 0 37 20 1 0 M END > (2671) YJX_2YK2_A_1225 > (2671) -620801.3678655725 $$$$ RDKit 3D 48 53 0 0 0 0 0 0 0 0999 V2000 -0.1653 -3.2186 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -3.5296 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.5223 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -1.9011 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -0.8903 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -1.2122 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 0.0452 -1.4398 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5541 0.5607 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.1268 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.4914 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 3.3117 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 2.7667 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.3871 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 0.8741 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.0284 -1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 0.2146 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -0.0768 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.4390 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 0.2836 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -0.3746 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 -0.8587 1.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -0.7209 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 0.1329 -0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 0.1597 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 0.1032 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 0.2293 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 1.2717 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 1.1664 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -1.1163 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 0.0069 2.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.1063 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -4.0147 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -4.5630 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -2.7626 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.6773 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 0.1030 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 2.9137 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 4.3842 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 3.4119 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 0.0403 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.6566 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 -0.5354 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.1306 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 0.1644 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 2.2359 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 2.0466 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -2.0468 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.0288 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 1 1 0 5 4 2 0 6 5 1 0 6 3 2 0 7 6 1 0 8 5 1 0 9 8 2 0 9 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 1 0 18 17 2 0 18 15 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 23 7 1 0 24 23 1 0 25 24 1 0 26 24 2 0 27 25 2 0 28 27 1 0 29 25 1 0 30 28 2 0 31 30 1 0 31 29 2 0 32 1 1 0 33 2 1 0 34 3 1 0 35 4 1 0 7 36 1 6 37 10 1 0 38 11 1 0 39 12 1 0 40 16 1 0 41 19 1 0 42 20 1 0 43 22 1 0 44 23 1 0 45 27 1 0 46 28 1 0 47 29 1 0 48 31 1 0 M END > (2672) YKC_2YKC_A_1224 > (2672) -823827.2096682156 $$$$ RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.0776 -3.1198 0.1497 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -1.8231 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -1.8422 -1.5470 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.0042 0.7235 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 0.6531 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 0.8340 -0.5416 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 2.0827 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 2.2687 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 3.1522 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 2.8411 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 1.5935 0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -1.1699 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -0.7599 1.1561 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -0.2883 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 0.3000 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 0.6787 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 0.4816 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.1041 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -0.4826 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -1.0655 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 1.3651 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 3.1146 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 2.4650 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 4.1716 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 3.6054 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 0.4476 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 1.1401 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 0.7946 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -0.2606 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 7 2 0 10 9 1 0 11 10 2 0 11 5 1 0 12 2 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 20 19 1 0 20 12 1 0 21 8 1 0 22 8 1 0 23 8 1 0 24 9 1 0 25 10 1 0 26 15 1 0 27 16 1 0 28 17 1 0 29 18 1 0 M END > (2673) YKN_2YKN_A_1559 > (2673) -840145.0220980262 $$$$ RDKit 3D 60 65 0 0 0 0 0 0 0 0999 V2000 -0.7470 0.5634 -0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1649 1.2484 -0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0412 0.0678 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -0.8009 0.6428 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1401 -1.5526 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5446 -0.2640 0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6766 1.0896 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -1.0038 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 0.0621 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -2.2777 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 0.9298 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -1.2142 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 1.0725 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -0.9817 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 1.4541 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -2.0071 -0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -2.5475 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 0.1301 -1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -0.3723 1.0281 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1198 1.1637 0.3479 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1423 0.4100 0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5834 0.7008 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.6057 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 1.8286 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -3.0188 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.7507 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2448 1.0012 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 0.0177 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 2.2319 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 2.2047 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 2.1774 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.4016 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.2674 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 2.0729 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 0.5012 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 -1.8101 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 -0.5829 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -0.7396 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.6775 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -2.0840 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -1.2816 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -1.8830 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 2.0356 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 0.9922 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 2.1332 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -3.6156 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -2.3704 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -2.0384 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 0.1524 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -2.6729 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -1.3571 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 1.1196 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 2.7194 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -0.4342 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 0.6253 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 3.0140 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 2.6386 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 3.0157 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 2.6167 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 1.7658 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 7 2 1 0 8 5 1 0 8 3 1 0 9 3 2 0 10 5 1 0 12 6 1 0 13 9 1 0 14 6 1 0 16 10 1 0 17 16 1 0 18 2 1 0 1 18 1 6 19 5 1 0 19 4 1 0 19 1 1 0 20 3 1 0 20 1 1 0 21 15 1 1 21 7 1 0 21 6 1 0 21 4 1 0 22 11 1 0 6 22 1 1 23 12 1 0 23 4 1 0 24 20 1 0 25 10 2 0 26 11 2 0 27 13 2 0 28 14 1 0 28 11 1 0 29 24 1 0 29 13 1 0 20 30 1 1 2 31 1 6 4 32 1 6 5 33 1 1 34 7 1 0 35 7 1 0 36 8 1 0 37 8 1 0 38 9 1 0 39 12 1 0 40 12 1 0 41 14 1 0 42 14 1 0 43 15 1 0 44 15 1 0 45 15 1 0 46 17 1 0 47 17 1 0 48 17 1 0 19 49 1 1 50 23 1 0 51 23 1 0 52 24 1 0 53 24 1 0 54 28 1 0 55 28 1 0 56 29 1 0 57 29 1 0 58 30 1 0 59 30 1 0 60 30 1 0 M END > (2674) YNU_5MWY_A_1101 > (2674) -869062.3728041874 $$$$ RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 2.5371 1.6821 -0.6406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 0.5407 0.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2761 -0.7705 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -0.8457 -1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -1.8442 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.7244 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 0.6261 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -0.5977 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.7392 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -0.6804 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 1.6450 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 0.4231 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 0.3354 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -1.8786 0.2637 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 1.7121 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -2.6578 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 1.5876 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.4685 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 1.7079 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.0425 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.4867 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 2.6972 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 2.5092 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 -0.5796 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 2 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 12 11 1 0 12 10 2 0 13 12 1 0 14 10 1 0 15 1 1 0 16 5 1 0 17 1 1 0 2 18 1 1 19 6 1 0 20 6 1 0 21 8 1 0 22 9 1 0 23 11 1 0 24 13 1 0 M END > (2675) YOF_5YAK_F_502 > (2675) -457935.39678463485 $$$$ RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.8461 0.5055 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 1.5986 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 1.4068 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 0.1203 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -0.9691 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -0.0127 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 0.9601 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 -1.4130 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -1.9563 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6531 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 2.5999 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 2.2478 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -1.9767 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 -1.9520 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -1.9516 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 -1.3569 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -1.9125 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9004 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -1.9086 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 1.5911 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 4 1 0 8 7 2 0 9 7 1 0 10 6 1 0 11 1 1 0 12 2 1 0 13 3 1 0 14 5 1 0 15 9 1 0 16 9 1 0 17 9 1 0 18 10 1 0 19 10 1 0 20 10 1 0 21 11 1 0 M END > (2676) YTP_3OOG_A_2001 > (2676) -313618.0908830575 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -2.1719 1.0316 -2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 0.5700 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.4602 -0.1255 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6103 2.6917 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 2.3169 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 2.3731 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 2.0368 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 1.6368 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 1.3288 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 1.5632 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 1.9003 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 0.7624 1.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -0.7509 -1.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -1.4473 0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3211 -0.5586 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.0214 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -2.6841 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -2.3168 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -1.9032 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 -1.5719 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -1.6487 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -1.3465 -0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -2.0460 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -2.3763 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 1.8111 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 3.4080 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 3.1432 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 2.7037 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 2.0895 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 1.0721 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 1.2451 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 1.8462 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 1.3421 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -1.3318 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 -1.7921 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -3.3988 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -3.1347 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -1.8465 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -1.2557 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -1.0895 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -2.1013 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -2.7050 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 12 3 1 0 13 2 1 0 14 13 1 0 15 14 1 0 15 12 1 0 16 15 2 0 17 14 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 21 1 0 24 23 2 0 24 18 1 0 3 25 1 1 26 4 1 0 27 4 1 0 28 6 1 0 29 7 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 14 35 1 6 36 17 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 23 1 0 42 24 1 0 M END > (2677) YTT_3G5H_A_397 > (2677) -695272.6516757865 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 2.1791 1.0215 2.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.5610 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 1.4525 0.1271 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6203 2.6865 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 2.3159 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 1.8981 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 1.5647 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.6434 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 1.3391 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 2.0447 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 2.3772 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 0.7574 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -0.7596 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -1.4548 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3176 -0.5631 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 -1.0234 -2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -2.6878 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -2.3156 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 -2.3753 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -2.0419 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -1.6414 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -1.3364 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -1.5642 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -1.8983 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 1.8003 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 3.4035 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 3.1356 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 1.8400 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 1.2455 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 1.0809 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 2.1012 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 2.7090 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.3391 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -1.3411 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -1.8039 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -3.4047 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -3.1375 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -2.7065 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -2.0973 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -1.0798 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -1.2454 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 -1.8413 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 12 3 1 0 13 2 1 0 14 13 1 0 15 14 1 0 15 12 1 0 16 15 2 0 17 14 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 22 21 1 0 23 21 1 0 24 23 2 0 24 18 1 0 3 25 1 6 26 4 1 0 27 4 1 0 28 6 1 0 29 7 1 0 30 9 1 0 31 10 1 0 32 11 1 0 33 12 1 0 34 13 1 0 14 35 1 1 36 17 1 0 37 17 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 23 1 0 42 24 1 0 M END > (2678) YTT_5WP2_A_402 > (2678) -695272.2798035808 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.4069 -1.0296 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 0.3482 0.1905 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.3545 1.1910 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.4811 -1.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 0.3518 -1.0986 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1035 1.2283 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9859 0.9321 1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 1.0612 0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4902 2.0023 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 1.8170 -1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -0.4011 0.9299 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0190 -0.6018 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.3820 0.5609 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3584 -2.6805 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 -1.1290 -0.8808 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6632 -2.0471 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -0.2098 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.7880 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 2.2764 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 1.3932 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 1.8549 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 3.0382 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.9342 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -0.6352 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -1.5568 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.2739 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -3.2837 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.3537 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -1.9680 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 13 1 0 15 5 1 0 16 15 1 0 17 4 1 0 5 18 1 6 6 19 1 6 8 20 1 1 21 9 1 0 22 9 1 0 23 10 1 0 11 24 1 1 25 12 1 0 13 26 1 1 27 14 1 0 15 28 1 6 29 16 1 0 M END > (2679) YTW_6IBK_A_525 > (2679) -787333.8555715948 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0762 2.3355 1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 1.3016 0.1530 S 0 0 0 0 0 6 0 0 0 0 0 0 0.4784 1.6932 -1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.4682 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 0.2593 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -0.4215 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -0.0028 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -0.6825 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -0.9034 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1031 -1.6329 -0.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0785 0.7527 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -0.2289 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.5318 0.8482 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -1.2224 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 -0.2083 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 0.3394 -0.8331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 0.6470 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -0.5896 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 0.1863 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -1.0501 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -1.7527 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 -1.5717 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -1.8124 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 0.1934 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.0710 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 2 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 10 1 0 22 10 1 0 23 14 1 0 24 15 1 0 25 16 1 0 M END > (2680) YTZ_4J7U_C_802 > (2680) -916184.7971266911 $$$$ RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 0.0764 2.3360 -1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 1.3023 -0.1529 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.4790 1.6941 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 0.4689 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.0022 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -0.6825 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.2596 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -0.4218 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -0.9039 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 -1.6340 0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 0.0790 -0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -0.2289 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 -1.5325 -0.8481 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 -1.2236 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 -0.2089 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 0.3394 0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 0.1872 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 -1.0503 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.6475 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -0.5902 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -1.5737 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -1.7550 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 -1.8141 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 0.1930 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 1.0715 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 4 1 0 8 7 2 0 9 8 1 0 9 6 2 0 10 9 1 0 11 2 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 1 0 17 5 1 0 18 6 1 0 19 7 1 0 20 8 1 0 21 10 1 0 22 10 1 0 23 14 1 0 24 15 1 0 25 16 1 0 M END > (2681) YTZ_5G44_A_1512 > (2681) -916185.6701778405 $$$$ RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 0.5373 -2.3350 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -1.0595 0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3531 -0.8160 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2267 -1.7699 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 0.5970 0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2269 0.8886 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 0.2089 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.5516 -0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 1.4377 0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1332 2.4728 -0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.0652 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3124 0.0378 0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 -0.7713 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 -1.7674 -0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.4138 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -1.1249 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 0.8330 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 1.8327 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 -2.3129 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -1.0391 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -0.9062 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -2.6210 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 0.6880 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.9567 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 0.6315 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -0.7180 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 1.5520 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 2.7020 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -0.0337 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 0.8457 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 -1.4226 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.4922 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -2.0078 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 0.8103 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 2.2772 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 6 5 1 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 9 1 0 11 2 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 15 1 0 18 17 1 0 19 1 1 0 2 20 1 1 3 21 1 6 22 4 1 0 5 23 1 1 24 6 1 0 25 6 1 0 26 7 1 0 9 27 1 1 28 10 1 0 11 29 1 6 30 12 1 0 31 16 1 0 32 16 1 0 33 16 1 0 34 17 1 0 35 18 1 0 M END > (2682) YX1_2VUR_B_1626 > (2682) -631610.941279776 $$$$ RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.3776 1.9143 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -3.0997 -0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -1.4379 0.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.9774 0.9156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -0.2905 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -1.1517 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -0.6232 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 0.7562 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 1.5832 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 1.0629 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -2.5981 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -1.0154 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 -0.1382 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 1.7791 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 1.5171 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 0.3540 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -0.4936 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -3.3317 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 1.4074 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 3.1015 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -4.0794 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -2.5652 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.3864 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.6268 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 1.1640 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 2.6373 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -1.9148 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -0.4656 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 2.6732 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 2.2033 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 0.1110 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -1.4080 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 7 6 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 10 1 1 0 11 6 1 0 11 2 1 0 12 3 1 0 13 12 1 0 13 4 2 0 14 4 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 13 1 0 18 11 2 0 19 1 2 0 20 1 1 0 21 2 1 0 22 2 1 0 23 3 1 0 24 5 1 0 25 8 1 0 26 9 1 0 27 12 1 0 28 12 1 0 29 14 1 0 30 15 1 0 31 16 1 0 32 17 1 0 M CHG 2 1 1 20 -1 M END > (2683) Z02_3R7V_A_490 > (2683) -594808.6862498637 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 0.4944 -1.6449 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -1.9840 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -0.8950 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.2318 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -0.3258 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 0.4062 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -0.3995 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2225 0.1056 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 1.6220 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -0.7629 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 0.5184 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 1.6422 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 1.5207 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -2.9569 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -1.4000 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 1.0457 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 0.2084 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -1.6270 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 0.6677 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 2.6235 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 2.3748 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 2 0 10 3 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 4 1 0 14 2 1 0 15 7 1 0 16 8 1 0 17 8 1 0 18 10 1 0 19 11 1 0 20 12 1 0 21 13 1 0 M END > (2684) Z19_3R8M_A_486 > (2684) -379199.53685525886 $$$$ RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.7878 2.7301 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 3.2290 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 2.4529 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 1.0739 0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 0.1183 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 0.3732 0.4327 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -1.2847 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -1.8611 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -1.0612 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -3.1148 -0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -2.0068 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -1.3002 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -0.0245 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 0.6019 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.1036 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -1.4220 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -2.0071 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 1.9141 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 2.5020 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 1.8047 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 0.5312 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -3.2087 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 3.3415 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 1.6904 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 4.2745 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.4788 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 2.9361 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 0.8864 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -3.5290 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -3.6702 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.5139 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 -1.9627 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -3.0197 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 2.4463 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 3.5079 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 2.2844 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -0.0099 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 8 2 0 9 5 1 0 10 8 1 0 11 7 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 14 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 15 1 0 22 11 1 0 23 1 1 0 24 1 1 0 25 2 1 0 26 3 1 0 27 3 1 0 28 4 1 0 29 10 1 0 30 10 1 0 31 13 1 0 32 16 1 0 33 17 1 0 34 18 1 0 35 19 1 0 36 20 1 0 37 21 1 0 M CHG 2 6 1 22 -1 M END > (2685) Z31_3R8U_A_465 > (2685) -812758.7624898846 $$$$ RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 5.8387 0.6182 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -0.7761 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -1.4923 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -0.7870 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 0.6278 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 1.3275 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.1785 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.2934 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -1.3908 -0.0387 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 0.5878 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -0.3853 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 0.1805 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 1.8973 -0.0347 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.8660 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 -0.6357 -0.0799 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.8631 0.1184 -0.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -2.0249 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -0.4513 1.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 1.1477 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -1.3053 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -2.5708 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 2.4052 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -1.4483 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 2.7713 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 -1.3307 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 0.0433 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 9 4 1 0 10 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 1 0 14 10 2 0 15 12 1 0 16 15 2 0 17 15 2 0 18 15 1 0 19 1 1 0 20 2 1 0 21 3 1 0 22 6 1 0 23 11 1 0 24 14 1 0 25 18 1 0 26 18 1 0 M END > (2686) Z3R_4AU8_A_1293 > (2686) -1179190.096235292 $$$$ RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -2.3347 1.4473 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 2.4185 -0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 1.9490 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 0.5817 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 0.3154 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -0.9952 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -0.9176 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -2.0701 -0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 -2.0619 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 2.7231 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 1.8245 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.4291 -0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9046 -0.3158 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -0.3517 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -1.7024 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -2.3789 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 3.3739 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -0.0346 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -2.3206 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 -2.8244 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 3.6388 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 3.0138 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 1.7180 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 2.2976 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.5545 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.2131 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -0.6357 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -0.5062 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 0.2507 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.5553 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -2.3557 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -3.3411 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -1.7609 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -2.5436 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 2 0 10 3 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 15 1 0 17 2 1 0 18 7 1 0 19 8 1 0 20 8 1 0 21 10 1 0 22 10 1 0 23 11 1 0 24 11 1 0 12 25 1 6 26 13 1 0 27 13 1 0 28 14 1 0 29 14 1 0 30 15 1 0 31 15 1 0 32 16 1 0 33 16 1 0 34 16 1 0 M END > (2687) Z46_3R8P_A_511 > (2687) -454777.9121946004 $$$$ RDKit 3D 33 34 0 0 0 0 0 0 0 0999 V2000 -3.2986 1.1416 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 1.9506 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 3.1890 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.3993 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 2.1085 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.4066 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 0.0824 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -0.5028 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.2111 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 1.5381 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 2.1318 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 3.2916 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.2356 0.4986 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 -0.0185 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -0.9829 0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -2.3507 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -3.0714 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -3.4769 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -1.8857 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -2.5122 -0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -2.3465 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 3.7402 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 3.5567 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -0.5025 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -0.2808 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 2.1107 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 3.1701 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -0.8276 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -2.8514 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -2.3262 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -3.2105 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -3.9720 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -3.3370 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 6 1 0 12 5 2 0 13 4 2 0 14 13 1 0 14 1 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 8 1 0 20 19 1 0 21 19 1 0 22 3 1 0 23 3 1 0 24 7 1 0 25 9 1 0 26 10 1 0 27 11 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 18 1 0 33 18 1 0 M CHG 4 13 1 15 1 20 -1 21 -1 M END > (2688) Z62_3R8V_A_473 > (2688) -844696.5569251226 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.8150 0.3938 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 1.3206 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.8674 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.3686 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -1.1276 -0.2842 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 0.6906 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 2.5704 0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 -1.1223 -0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 1.7907 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -0.1709 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 -1.4379 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -1.7386 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.7664 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 0.5103 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 0.8007 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.1991 -0.0365 S 0 0 0 0 0 6 0 0 0 0 0 0 7.5497 1.6129 -0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 -0.2278 1.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0893 -0.6993 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -0.3579 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2523 -0.1819 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 0.8496 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1460 0.7909 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -0.2753 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2177 -1.3051 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5956 -1.2804 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5643 -2.3749 0.9629 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4805 1.7638 -1.2957 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 3.2351 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 2.8616 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 -2.0735 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -2.1634 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -2.7245 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 1.2497 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 1.7807 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -0.9677 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 0.5695 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -1.2920 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3291 -0.1382 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0177 1.7012 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1330 -2.1080 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 2 0 7 2 1 0 8 4 1 0 9 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 15 10 1 0 16 10 1 0 17 16 2 0 18 16 1 0 19 16 2 0 20 6 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 24 1 0 26 25 2 0 26 21 1 0 27 25 1 0 28 23 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 11 1 0 33 12 1 0 34 14 1 0 35 15 1 0 36 18 1 0 37 18 1 0 38 20 1 0 39 21 1 0 40 22 1 0 41 26 1 0 M CHG 2 5 1 9 -1 M END > (2689) Z67_3R9H_A_606 > (2689) -1326609.6374283223 $$$$ RDKit 3D 42 44 0 0 0 0 0 0 0 0999 V2000 4.2057 1.6434 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 2.9699 -0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 3.9467 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -0.5780 0.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 1.7003 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -2.8883 -0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 2.9906 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 0.5614 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -1.2444 0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -2.9703 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -0.6613 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 -4.2475 -0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -0.7253 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 0.4182 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -1.9342 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.9236 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -3.0628 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -1.6643 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 0.1430 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 0.2284 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 1.6884 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 2.4090 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 2.3170 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 0.8590 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.5519 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 0.6507 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 -1.8989 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -4.3007 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -5.0486 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 -1.6900 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 0.3536 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 0.6231 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -0.2773 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 -0.2804 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 2.1821 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 1.7387 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 3.4557 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0676 1.9542 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 2.8248 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 2.8142 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 0.3551 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 0.8024 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 5 2 1 0 5 1 2 0 7 2 1 0 8 5 1 0 11 8 2 0 13 11 1 0 14 13 2 0 14 1 1 0 15 11 1 0 15 10 2 0 16 15 1 0 16 4 2 0 17 16 1 0 17 12 2 0 17 6 1 0 18 9 1 0 18 6 2 0 18 4 1 0 19 9 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 24 19 1 0 25 1 1 0 26 8 1 0 27 9 1 0 28 12 1 0 29 12 1 0 30 13 1 0 31 14 1 0 32 19 1 0 33 20 1 0 34 20 1 0 35 21 1 0 36 21 1 0 37 22 1 0 38 22 1 0 39 23 1 0 40 23 1 0 41 24 1 0 42 24 1 0 M CHG 4 3 -1 4 1 7 -1 12 1 M END > (2690) Z68_3R9N_A_529 > (2690) -918779.496980381 $$$$ RDKit 3D 41 43 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.5396 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -1.4796 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -0.9709 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.3193 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 1.0690 0.0316 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.8697 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -2.8015 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 1.1346 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -2.0362 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 0.2484 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 -0.7933 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.5263 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 0.7976 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 1.8418 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 1.5638 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -0.1040 -0.0832 S 0 0 0 0 0 6 0 0 0 0 0 0 8.2899 1.0144 -0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 -0.1553 1.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 -1.4154 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 0.2131 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0277 0.4034 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3707 -0.8144 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 -0.9290 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 0.2318 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 1.4773 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2342 1.5361 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1084 -1.9387 -0.0397 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8275 2.7451 0.0218 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -3.4261 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -3.1085 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 2.1251 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 -1.8048 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -1.3200 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 2.8660 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 2.3481 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1589 -1.0727 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5346 0.5471 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 1.1241 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1023 0.4667 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 -1.8991 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 2.3922 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 2 0 7 2 1 0 8 4 1 0 9 6 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 15 14 2 0 15 10 1 0 16 10 1 0 17 16 2 0 18 16 1 0 19 16 2 0 20 6 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 20 1 0 25 24 1 0 26 25 2 0 26 21 1 0 27 22 1 0 28 26 1 0 29 7 1 0 30 7 1 0 31 8 1 0 32 11 1 0 33 12 1 0 34 14 1 0 35 15 1 0 36 18 1 0 37 18 1 0 38 20 1 0 39 21 1 0 40 23 1 0 41 25 1 0 M CHG 2 5 1 9 -1 M END > (2691) Z71_3R9O_A_401 > (2691) -1326613.6982965253 $$$$ RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -0.9200 0.7587 1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 0.6401 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 1.6207 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.6529 0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4427 -0.4901 -0.6585 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -1.5211 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -1.9777 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -1.7440 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -0.3408 0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9537 0.1186 1.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 0.7464 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 1.9235 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 0.5818 -1.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -0.3363 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -1.1598 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 0.1082 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.0474 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 2.3717 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.9520 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -2.3828 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -3.0468 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -1.4791 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -1.9413 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -2.4598 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.7921 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -0.4508 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.0802 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 -1.0982 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -0.5398 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 0.6332 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 2 1 0 5 4 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 11 2 0 14 9 1 0 4 15 1 1 16 5 1 0 17 5 1 0 18 3 1 0 19 6 1 0 20 6 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 12 1 0 26 10 1 0 27 10 1 0 28 14 1 0 29 14 1 0 30 14 1 0 M END > (2692) ZDP_3EJX_C_500 > (2692) -455216.46858591493 $$$$ RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 -3.1498 -0.2586 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -0.4754 -0.0747 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4999 -1.2444 1.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 0.8920 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 1.7520 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 1.0253 1.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -1.2384 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -1.6305 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 -1.6789 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -0.4604 -0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2580 -0.6577 0.9722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 0.8128 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.4245 0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 1.1621 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 -1.2219 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 0.2997 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 0.3007 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -0.7764 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 1.8226 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.3507 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -0.6034 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 -2.1388 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.6070 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -0.9238 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -1.7566 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -2.5522 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -0.3834 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 0.1302 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.8625 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -0.7009 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 1 4 2 1 0 5 4 2 0 6 4 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 12 2 0 14 12 1 0 15 1 1 0 16 1 1 0 17 1 1 0 18 3 1 0 19 6 1 0 20 3 1 0 21 7 1 0 22 7 1 0 23 8 1 0 24 8 1 0 25 9 1 0 26 9 1 0 10 27 1 6 28 11 1 0 29 14 1 0 30 11 1 0 M END > (2693) ZDR_3EKM_A_500 > (2693) -455213.22025152616 $$$$ RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -5.5605 1.3147 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 0.0053 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -0.7662 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -0.1031 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -0.8089 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -0.1511 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -0.8580 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -0.3058 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 1.1005 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 1.6228 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 0.6855 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -0.7188 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -1.2364 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 1.2684 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4093 -0.5521 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 0.1216 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -0.8222 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 -1.7858 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -0.1097 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 0.9403 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -0.7948 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -1.8553 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -0.1756 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 0.8955 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -0.7867 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -1.9186 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 -0.2623 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 1.7836 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 1.0732 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 1.6998 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 2.6229 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 1.0577 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 0.6534 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -0.6960 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -1.3945 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -1.3096 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -2.2385 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 8 1 0 14 1 1 0 15 2 1 0 16 2 1 0 17 3 1 0 18 3 1 0 19 4 1 0 20 4 1 0 21 5 1 0 22 5 1 0 23 6 1 0 24 6 1 0 25 7 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 9 1 0 30 10 1 0 31 10 1 0 32 11 1 0 33 11 1 0 34 12 1 0 35 12 1 0 36 13 1 0 37 13 1 0 M END > (2694) ZE7_5T7H_C_203 > (2694) -343451.8987780688 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 4.7408 1.2900 -0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 0.0532 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -0.3306 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -1.7572 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 0.5459 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 0.2739 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.7687 1.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 0.0004 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 0.5433 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 1.8208 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -0.3679 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.3905 -0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 1.6880 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -1.6906 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -2.0717 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -1.3280 0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 1.2684 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -0.7537 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 0.1386 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -1.8594 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -2.1219 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.3852 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 1.5654 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 0.7732 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -0.7946 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 1.7651 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 0.0482 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 2.5067 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -3.1361 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 1 0 13 10 2 0 14 11 2 0 15 14 1 0 16 15 2 0 16 8 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 12 1 0 28 13 1 0 29 15 1 0 M END > (2695) ZEA_2QIM_A_159 > (2695) -463345.52824258426 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 4.7407 1.2901 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 0.0532 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -0.3306 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -1.7573 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 0.5460 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 0.2739 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.7687 1.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 0.0004 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 0.5433 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 1.8208 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.3679 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 0.3905 -0.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 1.6879 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -1.6907 -0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -2.0717 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -1.3280 0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 1.2685 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -0.7537 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 0.1385 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 -2.1219 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.3851 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -1.8594 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.5654 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 0.7733 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -0.7946 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 1.7651 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.0481 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 2.5066 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -3.1361 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 1 0 13 10 2 0 14 11 2 0 15 14 1 0 16 15 2 0 16 8 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 12 1 0 28 13 1 0 29 15 1 0 M END > (2696) ZEA_3C0V_B_157 > (2696) -463342.880162014 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.6975 -1.3161 -0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 -0.0863 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 0.3332 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 1.7539 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -0.5143 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -0.2218 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -0.7582 1.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -0.0015 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -0.5330 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.7804 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 0.3600 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -0.3435 -0.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -1.5851 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 1.6797 -0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 2.0643 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 1.3198 0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -1.2526 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 0.7172 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -0.2064 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 1.8717 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 2.0731 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 2.4083 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.5311 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -0.6838 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 0.8485 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -1.7543 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -2.6611 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 -2.3987 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 3.1274 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 2 0 13 10 1 0 14 11 2 0 15 14 1 0 16 15 2 0 16 8 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 10 1 0 28 13 1 0 29 15 1 0 M END > (2697) ZEA_3T4L_B_400 > (2697) -463336.6533103504 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 4.7523 1.2837 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 0.0529 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.3305 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -1.7549 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 0.5448 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 0.2737 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 0.7695 1.2438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 0.0011 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.5442 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 1.8220 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.3672 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.3914 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 1.6892 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 -1.6903 -0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -2.0715 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 -1.3277 0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 1.2533 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -0.7588 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 0.1486 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.3893 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -1.8562 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.1125 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 1.5627 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 0.7728 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 -0.7947 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 1.7659 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 0.0490 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 2.5081 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -3.1362 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 1 0 13 10 2 0 14 11 2 0 15 14 1 0 16 15 2 0 16 8 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 12 1 0 28 13 1 0 29 15 1 0 M END > (2698) ZEA_4JHG_A_201 > (2698) -463344.33864827146 $$$$ RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.7473 1.2874 -0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 0.0563 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -0.3305 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -1.7546 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 0.5418 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.2674 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.7649 1.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 -0.0014 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 0.5440 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 1.8226 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.3653 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 0.3952 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 1.6921 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -1.6885 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -2.0720 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -1.3302 0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1318 1.2557 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 0.1534 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 -0.7544 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -1.8567 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -2.3907 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -2.1097 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 1.5599 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -0.8015 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 0.7635 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 1.7617 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 0.0546 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 2.5122 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -3.1369 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 1 0 13 10 2 0 14 11 2 0 15 14 1 0 16 15 2 0 16 8 1 0 17 1 1 0 18 2 1 0 19 2 1 0 20 4 1 0 21 4 1 0 22 4 1 0 23 5 1 0 24 6 1 0 25 6 1 0 26 7 1 0 27 12 1 0 28 13 1 0 29 15 1 0 M END > (2699) ZEA_4RYV_A_202 > (2699) -463345.4420680942 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.9729 0.4241 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.0688 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 1.0106 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 0.5604 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 1.4832 0.0011 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -0.0281 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.0262 -0.0005 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1931 -1.6277 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 0.5477 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.5460 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -1.0982 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -0.8208 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -1.7521 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -1.3045 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 1.3854 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 2.0682 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -2.1036 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -2.1036 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -2.8045 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -1.9949 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 7 2 0 10 7 2 0 11 6 2 0 12 11 1 0 12 4 2 0 13 12 1 0 14 13 2 0 14 2 1 0 15 1 1 0 16 3 1 0 17 8 1 0 18 8 1 0 19 13 1 0 20 14 1 0 M END > (2700) ZEC_3L5U_C_123 > (2700) -880049.2318929529 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -3.6657 -0.7695 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 1.7620 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 0.5471 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -0.6464 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -0.6036 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.6101 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 1.8001 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.7011 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -0.2973 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 0.2468 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -1.4753 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -1.9657 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -1.8817 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 0.5750 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 1.6111 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 -0.6884 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -0.9791 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 2.6705 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -1.5201 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 2.7469 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 1.6470 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -0.5812 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 0.9056 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 0.8063 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -2.7413 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -2.2350 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -2.8336 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -1.6708 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 9 8 1 0 10 9 1 0 11 9 2 0 12 4 1 0 13 12 1 0 13 1 1 0 14 3 1 0 14 1 1 0 15 14 2 0 16 1 1 0 17 1 1 0 18 2 1 0 19 5 1 0 20 7 1 0 21 8 1 0 22 10 1 0 23 10 1 0 24 10 1 0 25 12 1 0 26 12 1 0 27 13 1 0 28 13 1 0 M END > (2701) ZHA_5MXK_A_301 > (2701) -420940.04772724386 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -2.8969 1.5657 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 0.1483 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.0060 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 -0.9109 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -0.8979 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.6527 0.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -1.1241 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 0.2475 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 1.4022 0.6958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 0.5717 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.9292 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 2.3607 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.2949 -0.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -1.5416 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 -1.9884 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 2.2448 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 1.8351 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 1.7060 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 0.4575 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -1.0523 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 0.4948 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -1.9024 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -1.3627 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 0.1160 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 -2.6472 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 2.4835 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 3.3976 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -2.2966 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 12 9 2 0 13 10 2 0 14 13 1 0 15 14 2 0 15 7 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 11 1 0 27 12 1 0 28 14 1 0 M END > (2702) ZIP_1W1Q_A_1536 > (2702) -416113.51377730275 $$$$ RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 4.3816 -0.3660 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.0459 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 1.4150 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -1.0034 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -0.7951 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -1.0923 0.9848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -0.1611 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -0.5041 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -1.6983 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 0.5602 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 -0.0219 -0.7312 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -1.3722 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 1.8541 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 2.0425 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 1.1405 0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -1.4288 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.0630 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 0.1847 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 1.8294 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 1.9545 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 1.5831 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -2.0376 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.2380 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -1.4571 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -2.0468 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 0.4604 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -2.0807 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 3.0741 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 1 0 12 11 1 0 12 9 2 0 13 10 2 0 14 13 1 0 15 14 2 0 15 7 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 3 1 0 21 3 1 0 22 4 1 0 23 5 1 0 24 5 1 0 25 6 1 0 26 11 1 0 27 12 1 0 28 14 1 0 M END > (2703) ZIP_4GY9_A_201 > (2703) -416114.52192185423 $$$$ RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 -3.2687 -1.8694 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.8584 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.3690 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -0.3375 1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7585 2.8643 0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 1.6991 -1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 1.0842 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1888 0.6735 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 1.2459 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 0.6566 -0.9481 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8745 -0.6405 -0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -2.3878 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 0.1790 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1382 -1.5981 -0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.8545 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -2.3200 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 1.3118 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 1.6040 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -1.0636 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.0648 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -0.3351 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -2.4776 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 -1.5293 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -2.3355 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -2.1099 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -0.0836 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 3.6281 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 3.0161 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 2.0183 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 2.1679 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 1.8411 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 -0.1718 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -2.1572 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 -0.6022 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.8638 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -3.4953 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -2.5291 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -1.2234 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 -1.5091 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 4 1 1 0 7 3 1 0 7 2 1 0 10 7 1 0 10 6 1 0 11 8 1 0 12 1 1 0 13 10 1 0 13 9 1 0 13 4 1 0 15 2 1 0 17 15 2 0 18 17 1 0 18 8 2 0 18 5 1 0 19 16 1 0 19 11 1 0 20 19 2 0 20 17 1 0 21 20 1 0 21 14 2 0 21 2 1 0 22 16 2 0 22 14 1 0 23 11 1 0 24 1 1 0 25 1 1 0 4 26 1 1 27 5 1 0 28 5 1 0 29 6 1 0 7 30 1 1 31 9 1 0 10 32 1 6 33 12 1 0 13 34 1 6 35 15 1 0 36 22 1 0 37 23 1 0 38 23 1 0 39 23 1 0 M END > (2704) ZJB_5AQG_C_1382 > (2704) -712328.5236273166 $$$$ RDKit 3D 40 43 0 0 0 0 0 0 0 0999 V2000 -1.9610 2.3557 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 2.4651 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 1.7451 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 1.7800 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 0.9589 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 0.8571 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 1.5357 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 1.2743 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 0.2079 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -1.0290 -0.9951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -1.1804 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.4063 -1.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -2.1710 0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -2.3396 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -3.3040 1.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.5312 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -1.4576 0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -0.5568 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.1100 -1.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -0.4608 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 0.0216 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 1.0638 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 1.1194 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 0.1138 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -0.5526 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 2.8940 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 3.0791 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 2.2858 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 0.4163 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.2217 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 2.1826 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 0.9168 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 0.5637 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 0.0008 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -1.5646 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -3.2909 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -3.8389 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 1.6867 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 1.8078 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 -0.2129 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 18 12 1 0 19 18 2 0 20 19 1 0 20 17 2 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 25 24 1 0 25 21 1 0 26 1 1 0 27 2 1 0 28 4 1 0 29 5 1 0 30 6 1 0 31 8 1 0 32 8 1 0 33 9 1 0 34 9 1 0 35 10 1 0 36 15 1 0 37 15 1 0 38 22 1 0 39 23 1 0 40 24 1 0 M END > (2705) ZMA_5K2C_A_1201 > (2705) -723688.5921157232 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 4.2904 1.4450 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 0.4579 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 0.7175 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -0.9639 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -1.5055 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -0.4799 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -0.6353 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 -1.8781 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.0743 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -1.1664 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 0.0753 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 0.4344 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 1.8027 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 2.2416 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 1.2519 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 2.4588 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 1.3088 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 1.3112 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 1.6458 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -1.4987 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -2.5227 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -3.1068 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 3.2819 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 1.3519 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 6 3 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 1 0 16 1 1 0 17 1 1 0 18 1 1 0 19 3 1 0 20 4 1 0 21 5 1 0 22 9 1 0 23 14 1 0 24 15 1 0 M END > (2706) ZME_5HHZ_A_601 > (2706) -414603.43701023946 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 2.2411 1.2602 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 1.5229 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 1.5368 -3.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 0.5158 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 1.1712 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 0.7543 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0282 -0.6263 0.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5775 -1.6761 -0.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -1.8560 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -1.1672 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -2.9628 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -0.8539 0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1623 -0.6698 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 0.0077 1.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1515 1.3867 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -0.4932 1.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3758 -0.6586 0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -1.8549 2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -2.9033 1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 1.7569 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 1.9087 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 1.2435 1.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 2.8053 2.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 2.1023 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 0.7215 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -0.6883 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -2.1722 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 -2.7158 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -3.8941 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -3.0858 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.9026 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -0.1032 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 1.5295 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 0.2630 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.1212 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -1.8914 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -1.9934 2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -2.7124 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 2.0155 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 1.4211 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 0.3858 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 3.0536 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.3770 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 1 33 15 1 0 16 34 1 1 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2707) ZMR_1V3E_B_2200 > (2707) -762872.3001840679 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 2.2402 1.2637 -2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 1.5423 -3.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 1.5257 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 0.5175 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 1.1719 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 0.7532 -0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0275 -0.6276 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5766 -1.6773 -0.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -1.8576 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -1.1691 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -2.9645 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -0.8544 0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1630 -0.6685 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 0.0062 1.3498 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1507 1.3856 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 -0.4938 1.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3771 -0.6563 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8571 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -2.9040 1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 1.7551 0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 1.9079 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 1.2428 1.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 2.8053 2.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 2.1034 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 0.7200 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.6902 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -2.1733 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -3.0860 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 -2.7189 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -3.8962 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -1.9034 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -0.1062 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 1.5299 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 0.2614 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.1243 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -1.8960 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -1.9953 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -2.7106 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 2.0138 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 1.4212 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 0.3845 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 3.0544 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 3.3770 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 1 33 15 1 0 16 34 1 1 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2708) ZMR_2YA7_A_1776 > (2708) -762865.3954148986 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2412 -1.2622 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -1.5397 -3.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -1.5250 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.5166 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -1.1712 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -0.7535 -0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0279 0.6270 0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5772 1.6772 -0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 1.8575 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.1683 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 2.9657 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 0.8543 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1632 0.6690 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.0066 1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1507 -1.3858 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.4938 1.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3770 0.6556 0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 1.8577 2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 2.9039 1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.7559 0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -1.9092 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.2446 1.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -2.8066 2.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -2.1024 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -0.7203 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 0.6889 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 2.1740 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 3.0834 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 2.7247 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 3.8981 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 1.9031 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 0.1051 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -1.5296 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -0.2608 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -0.1247 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 1.8975 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.9962 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 2.7091 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -2.0144 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 -1.4231 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -0.3862 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 -3.0561 2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -3.3778 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 1 33 15 1 0 16 34 1 1 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2709) ZMR_3B7E_A_1001 > (2709) -762859.4382739132 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2412 1.2665 2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 1.5468 3.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 1.5272 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 0.5196 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 1.1738 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 0.7541 0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0275 -0.6274 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5768 -1.6763 0.8063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.8570 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -1.1688 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -2.9645 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.8548 -0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1636 -0.6672 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 0.0041 -1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1503 1.3839 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -0.4968 -1.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3772 -0.6566 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -1.8618 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 -2.9065 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 1.7548 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 1.9075 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 1.2430 -1.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.8042 -2.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 2.1059 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 0.7214 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.6907 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -2.1725 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -2.7230 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 -3.8973 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -3.0818 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -1.9042 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -0.1096 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 1.5293 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 0.2568 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.1249 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -1.9029 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 -2.0011 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -2.7106 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 2.0129 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 1.4211 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.3848 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 3.0532 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 3.3756 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2710) ZMR_3CKZ_A_469 > (2710) -762869.6984354446 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 2.2415 1.2682 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 1.5490 -3.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 1.5283 -0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 0.5209 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 1.1750 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 0.7544 -0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0273 -0.6274 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5766 -1.6760 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -1.8570 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -1.1691 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -2.9647 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -0.8549 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1638 -0.6664 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 0.0032 1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1501 1.3832 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -0.4978 1.7268 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3772 -0.6571 0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -1.8631 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -2.9074 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 1.7545 0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 1.9069 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 1.2421 1.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 2.8038 2.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 2.1075 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 0.7218 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.6912 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -2.1721 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -2.7255 -2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.8981 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -3.0797 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -1.9045 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -0.1114 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 1.5293 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 0.2555 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 0.1249 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -1.9043 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 -2.0027 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -2.7114 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 2.0126 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 1.4201 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 0.3842 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 3.0514 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 3.3748 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 1 33 15 1 0 16 34 1 1 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2711) ZMR_3SAN_B_901 > (2711) -762868.7843576433 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 2.2399 1.2625 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 1.5250 -0.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 1.5409 -3.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 0.5164 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 1.1709 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 0.7530 -0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0276 -0.6275 0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5769 -1.6775 -0.8032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -1.8574 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 -1.1686 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -2.9643 -1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -0.8544 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1630 -0.6691 -1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.0069 1.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1510 1.3860 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -0.4933 1.7276 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3773 -0.6556 0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -1.8567 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -2.9035 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 1.7555 0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 1.9084 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 1.2434 1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 2.8057 2.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 2.1020 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 0.7195 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -0.6896 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -2.1741 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -2.7183 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -3.8959 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -3.0861 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -1.9032 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -0.1048 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 1.5297 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 0.2618 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 0.1246 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -1.8960 3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -1.9950 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.7093 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 2.0145 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 1.4214 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.3851 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 3.0551 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 3.3774 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 1 33 15 1 0 16 34 1 1 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2712) ZMR_3TI5_B_1002 > (2712) -762863.5757850547 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 2.2405 -1.2640 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -1.5421 3.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.5268 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -0.5176 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -1.1718 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 -0.7529 0.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0274 0.6277 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5765 1.6777 0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 1.8582 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 1.1696 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 2.9658 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 0.8546 -0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1634 0.6685 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -0.0060 -1.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1501 -1.3855 -1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 0.4936 -1.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3776 0.6550 -0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 1.8574 -2.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 2.9037 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -1.7549 -0.4536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -1.9081 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -1.2432 -1.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -2.8057 -2.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.1034 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -0.7194 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 0.6901 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 2.1740 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 2.7240 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 3.8984 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 3.0837 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 1.9035 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 0.1070 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -1.5303 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -0.2614 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -0.1258 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 1.8972 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 1.9955 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 2.7096 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -2.0137 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -1.4217 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -0.3844 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -3.0552 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -3.3774 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2713) ZMR_3TIC_C_1002 > (2713) -762870.450675746 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 1.7896 2.5057 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 2.4506 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 3.5053 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 1.2019 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.1502 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 0.2519 -0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9721 -0.7002 0.3432 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7026 -1.9417 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 -2.0364 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -1.0688 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -3.4490 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.9687 0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1955 0.2530 0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -1.8105 -0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6456 -3.1269 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -1.9370 -0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0170 -2.4050 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -0.6623 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -0.0517 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.0750 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 2.2654 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 3.1777 0.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 2.5552 0.4748 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.9091 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 -0.3350 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -0.1781 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -2.7507 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -4.0358 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 -3.4388 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -3.9112 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -1.5274 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -1.4084 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -3.5988 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -2.7212 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -1.6396 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 0.0102 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -0.9742 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 0.8932 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 0.4521 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 4.0366 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 3.1870 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 3.4766 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 1.8901 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2714) ZMR_4CPN_A_700 > (2714) -762860.4272000424 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2391 1.2625 2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 1.5399 3.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 1.5261 0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 0.5160 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 1.1700 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 0.7518 0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0272 -0.6283 -0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5760 -1.6790 0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 -1.8593 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -1.1702 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -2.9673 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -0.8544 -0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1631 -0.6694 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 0.0076 -1.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1502 1.3868 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -0.4912 -1.7268 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3778 -0.6541 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -1.8539 -2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -2.9016 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 1.7546 -0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 1.9087 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 1.2433 -1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 2.8072 -2.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 2.1010 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.7175 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -0.6902 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -2.1759 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.7238 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -3.8990 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -3.0875 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -1.9030 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -0.1045 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 1.5309 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 0.2648 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.1259 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 -1.8928 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -1.9911 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -2.7085 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 2.0137 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 1.4226 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 0.3845 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 3.0578 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 3.3791 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2715) ZMR_4CPZ_A_1471 > (2715) -762869.3986455186 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2389 -1.2639 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -1.5265 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 -1.5425 -3.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -0.5171 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -1.1710 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -0.7520 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0270 0.6284 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5758 1.6784 -0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.8588 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 1.1707 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 2.9655 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 0.8546 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1631 0.6687 -1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -0.0068 1.3498 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1503 -1.3862 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 0.4923 1.7265 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3777 0.6549 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 1.8551 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 2.9026 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -1.7541 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -1.9077 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.2420 1.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -2.8064 2.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -2.1023 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 -0.7182 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 0.6912 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 2.1741 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 2.7215 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 3.8980 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 3.0849 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 1.9033 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 0.1057 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -1.5306 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -0.2637 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 -0.1254 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 1.8940 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 1.9925 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 2.7095 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -2.0133 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -1.4213 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -0.3833 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -3.0552 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -3.3783 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 6 7 26 1 1 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 1 14 32 1 1 33 15 1 0 16 34 1 1 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2716) ZMR_4I00_A_509 > (2716) -762866.7941202244 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2407 1.2663 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 1.5260 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.5473 3.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 0.5196 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.1741 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 0.7545 0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0276 -0.6272 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5771 -1.6757 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -1.8558 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -1.1678 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -2.9618 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -0.8547 -0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1631 -0.6673 1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 0.0041 -1.3497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1511 1.3839 -1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -0.4970 -1.7265 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3768 -0.6584 -0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -1.8612 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -2.9068 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 1.7550 -0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 1.9067 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 1.2423 -1.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 2.8022 -2.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.1064 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.7222 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -0.6909 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -2.1715 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 -2.7161 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 -3.8941 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -3.0824 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -1.9041 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.1092 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 1.5288 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 0.2572 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.1229 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.9007 -3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 -2.0006 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -2.7128 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.0132 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 1.4195 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 0.3849 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 3.0506 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 3.3734 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2717) ZMR_4MWR_A_513 > (2717) -762863.1965154618 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2397 1.2645 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 1.5438 3.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 1.5266 0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.5174 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 1.1715 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.7527 0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0273 -0.6280 -0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5763 -1.6778 0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -1.8583 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -1.1699 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.9651 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.8546 -0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1634 -0.6684 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 0.0060 -1.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1504 1.3854 -1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -0.4938 -1.7272 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3777 -0.6550 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.8578 -2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -2.9038 -1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.7546 -0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.9079 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 1.2427 -1.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.8058 -2.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 2.1030 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 0.7192 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -0.6907 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -2.1740 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -3.0860 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -2.7198 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -3.8970 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -1.9035 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -0.1066 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 1.5300 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 0.2608 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 0.1257 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.8980 -3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -1.9959 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -2.7088 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 2.0137 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 1.4211 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.3841 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 3.0554 -2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 3.3777 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2718) ZMR_4MWX_A_513 > (2718) -762870.5086325058 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 -2.2407 1.2675 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 1.5496 3.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 1.5262 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 0.5206 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.1751 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 0.7549 0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0275 -0.6271 -0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5769 -1.6752 0.8077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 -1.8554 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.1680 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -2.9611 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.8548 -0.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1631 -0.6667 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.0035 -1.3496 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1513 1.3834 -1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -0.4979 -1.7261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3767 -0.6593 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -1.8622 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -2.9077 -1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 1.7547 -0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 1.9061 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 1.2416 -1.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 2.8013 -2.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.1077 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.7229 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -0.6915 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -2.1704 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -3.0813 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 -2.7152 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -3.8935 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.9043 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -0.1102 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 1.5287 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 0.2560 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.1222 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -1.9016 -3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 -2.0019 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.7139 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 2.0129 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 1.4185 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.3843 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 3.0493 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 3.3728 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2719) ZMR_6EKU_A_901 > (2719) -762869.8983163231 $$$$ RDKit 3D 43 43 0 0 0 0 0 0 0 0999 V2000 2.2412 -1.2662 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -1.5267 0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -1.5464 3.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -0.5195 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -1.1739 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.7543 0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0276 0.6272 -0.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5768 1.6760 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 1.8568 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 1.1689 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 2.9637 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 0.8547 -0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1634 0.6673 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.0043 -1.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1506 -1.3841 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 0.4966 -1.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3770 0.6572 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.8612 -2.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 2.9064 -1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -1.7550 -0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -1.9073 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -2.8033 -2.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -1.2428 -1.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -2.1061 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 -0.7217 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 0.6907 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 2.1721 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 3.0843 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 2.7189 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 3.8956 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 1.9040 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 0.1092 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -1.5293 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -0.2573 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -0.1242 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 1.9014 -3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 2.0005 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 2.7116 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -2.0130 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -3.0529 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -3.3755 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -1.4205 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -0.3847 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 7 1 0 13 12 1 0 13 4 1 0 14 12 1 0 15 14 1 0 16 14 1 0 17 16 1 0 18 16 1 0 19 18 1 0 20 6 1 0 21 20 1 0 22 21 1 0 23 21 2 0 24 5 1 0 6 25 1 1 7 26 1 6 27 8 1 0 28 11 1 0 29 11 1 0 30 11 1 0 12 31 1 6 14 32 1 6 33 15 1 0 16 34 1 6 35 17 1 0 36 18 1 0 37 18 1 0 38 19 1 0 39 20 1 0 40 22 1 0 41 22 1 0 42 23 1 0 43 23 1 0 M CHG 2 3 -1 23 1 M END > (2720) ZMR_6HCX_A_519 > (2720) -762868.3058180372 $$$$ RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 4.1103 1.4125 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 1.6166 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 0.0180 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 0.0875 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -0.5073 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -0.6722 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -0.4497 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -0.0650 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 1.3301 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 1.2779 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 2.9179 -0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 2.0264 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 0.5411 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 -1.8397 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -2.8015 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -2.9239 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -4.0393 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 0.5401 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 1.6999 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 1.9632 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -0.3493 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -1.6940 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 2.9694 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 3.6271 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 3.0487 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -1.8002 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -2.1601 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -2.8780 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -3.0644 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -2.3263 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -4.1937 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -4.9499 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 6 4 1 0 7 3 1 0 8 6 2 0 8 5 1 0 9 3 1 0 10 8 1 0 10 2 1 0 12 10 2 0 12 1 1 0 13 5 1 0 13 2 2 0 14 5 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 15 1 0 18 13 1 0 18 7 2 0 19 18 1 0 19 11 1 0 19 9 2 0 20 1 1 0 21 4 1 0 22 6 1 0 23 11 1 0 24 11 1 0 25 12 1 0 26 14 1 0 27 14 1 0 28 15 1 0 29 16 1 0 30 16 1 0 31 17 1 0 32 17 1 0 M END > (2721) ZO9_4C36_A_1351 > (2721) -535080.1823590845 $$$$ RDKit 3D 35 37 0 0 0 0 0 0 0 0999 V2000 -1.2568 0.4303 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 0.0087 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 0.8938 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 1.1422 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -0.6385 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 0.0065 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 -2.4392 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 -1.6728 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 -0.2934 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8173 0.3287 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -0.4057 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 -1.8010 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 0.3109 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.6695 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 2.1319 -0.1083 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 -0.3765 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 0.3056 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 0.6819 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -1.4779 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -1.0157 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -1.3538 -0.0395 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 2.0935 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -0.9868 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 2.1668 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7759 -0.4107 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7096 0.8170 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 0.3421 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 -3.5176 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0886 -2.1310 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8491 0.3506 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -2.3447 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 2.3890 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 1.3565 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -2.4964 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -1.6865 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 7 1 0 12 11 2 0 13 11 1 0 14 13 2 0 15 14 1 0 15 1 1 0 16 13 1 0 16 1 2 0 17 4 1 0 17 3 2 0 18 5 1 0 18 4 2 0 19 5 1 0 20 19 2 0 20 17 1 0 21 5 2 0 21 6 1 0 22 3 1 0 23 2 1 0 24 4 1 0 25 6 1 0 26 6 1 0 27 6 1 0 28 7 1 0 29 8 1 0 30 9 1 0 31 12 1 0 32 14 1 0 33 18 1 0 34 19 1 0 35 20 1 0 M CHG 2 21 1 22 -1 M END > (2722) ZQC_5MYT_A_301 > (2722) -1037989.1544744507 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 3.7204 1.3533 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 1.8610 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 0.9105 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.4643 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -0.9983 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 -2.1619 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 1.1582 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -0.0505 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -0.0627 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 1.1311 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 1.0666 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -1.0744 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -0.0675 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 -1.1987 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 0.0150 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -1.2599 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 1.9890 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 2.9175 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 2.0797 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 1.9688 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -2.1264 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 -2.1029 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -0.3162 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -2.2106 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 3 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 8 2 0 12 4 1 0 13 11 2 0 14 13 1 0 15 5 1 0 15 1 1 0 16 14 2 0 16 9 1 0 17 1 1 0 18 2 1 0 19 10 1 0 20 11 1 0 21 12 1 0 22 14 1 0 23 15 1 0 24 16 1 0 M END > (2723) ZRK_3ZRK_A_1400 > (2723) -453411.22326412355 $$$$ RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.2515 0.4246 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 0.2590 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -0.7553 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 1.5158 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 1.3497 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -0.9772 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -0.3395 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -1.9901 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 1.0272 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 1.5755 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -2.0107 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 0.5130 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 2.7434 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 0.8380 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.2087 -0.0606 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -0.2732 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -1.4402 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 2.2285 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 -0.9322 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 1.6254 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 -2.9833 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 1.8600 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -0.2103 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -2.4379 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 2 1 0 7 3 1 0 8 3 2 0 9 7 1 0 9 4 2 0 10 5 1 0 11 8 1 0 11 6 2 0 12 10 1 0 13 10 2 0 14 12 2 0 15 12 1 0 16 14 1 0 17 16 2 0 17 15 1 0 18 5 1 0 19 7 1 0 20 9 1 0 21 11 1 0 22 14 1 0 23 16 1 0 24 17 1 0 M END > (2724) ZXC_5ANJ_A_1299 > (2724) -711003.4114181945 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -3.6406 0.2388 -0.0597 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 0.0807 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 1.1011 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -1.1002 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -1.2595 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -0.2460 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 0.9335 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.4402 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -1.7176 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 0.4204 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.6911 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 2.0074 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -1.8718 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -2.1671 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 1.7192 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -1.7963 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -2.2435 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 2.1233 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 3 1 0 8 6 1 0 9 8 1 0 10 8 2 0 11 10 1 0 12 3 1 0 13 4 1 0 14 5 1 0 15 7 1 0 16 9 1 0 17 9 1 0 18 11 1 0 M END > (2725) ZYB_4CUP_A_2971 > (2725) -348801.582638315 $$$$ RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 5.9508 -0.1605 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 -2.5705 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -1.4116 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 1.4293 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.4452 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -0.2828 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 1.5535 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 1.9595 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -0.7457 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 0.1881 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -1.1825 0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 0.6911 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -0.2163 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 0.1982 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 1.0245 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -0.3478 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -0.4823 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 0.7063 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -0.9668 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -2.8973 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8956 -3.0293 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -2.8740 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 0.6420 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.5226 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -1.3599 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 2.2974 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 3.0048 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -1.7932 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 -0.6990 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 0.9885 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 8 7 2 0 10 1 1 0 11 2 1 0 12 10 1 0 13 12 1 0 13 5 1 0 13 3 2 0 14 9 2 0 14 7 1 0 14 6 1 0 15 8 1 0 15 4 1 0 16 15 2 0 16 11 1 0 16 9 1 0 17 1 1 0 18 1 1 0 19 1 1 0 20 2 1 0 21 2 1 0 22 2 1 0 23 4 1 0 24 5 1 0 25 6 1 0 26 7 1 0 27 8 1 0 28 9 1 0 29 10 1 0 30 10 1 0 M END > (2726) ZYC_3QM1_A_245 > (2726) -481374.11475890677 $$$$ RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.5736 -1.8304 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -0.8951 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -1.3076 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 0.3893 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 1.2730 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 2.7194 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 0.9655 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -0.3332 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -0.8190 -0.0025 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 0.8119 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -1.5464 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -2.7984 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 2.8352 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 3.2529 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 3.1348 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 1.3473 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.6307 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 1.3618 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 1 0 11 1 1 0 12 1 1 0 13 6 1 0 14 6 1 0 15 6 1 0 16 10 1 0 17 10 1 0 18 10 1 0 M END > (2727) ZZ3_2WI2_A_1226 > (2727) -510125.556414027 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.9149 -1.4387 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -1.8086 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -0.8915 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.3604 -0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -0.4926 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -0.9308 -0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 0.4470 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 1.4188 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 0.8449 -0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 2.6323 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 0.8717 0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -0.0079 0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6603 0.0799 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 0.4369 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 -1.4475 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -2.1426 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -2.7756 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -0.2979 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -1.8979 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 1.4937 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 1.8577 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 0.3071 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.1510 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 3 2 0 8 7 1 0 9 8 1 0 9 5 1 0 10 8 2 0 11 7 1 0 12 11 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 1 1 0 16 1 1 0 17 2 1 0 18 6 1 0 19 6 1 0 20 9 1 0 21 11 1 0 12 22 1 1 23 13 1 0 M END > (2728) ZZZ_2CFI_A_1311 > (2728) -437302.37264350697 $$$$